diff --git a/phreeqc3-examples/CMakeLists.txt b/phreeqc3-examples/CMakeLists.txt new file mode 100644 index 00000000..ddd47824 --- /dev/null +++ b/phreeqc3-examples/CMakeLists.txt @@ -0,0 +1,274 @@ +SET(phreeqc_EXAMPLES +co2.tsv +ex1 +ex2 +ex2b +ex2b.tsv +ex3 +ex4 +ex5 +ex6 +ex7 +ex8 +ex9 +ex10 +ex11 +ex12 +ex12a +ex13a +ex13ac +ex13b +ex13c +ex14 +ex15 +ex15a +ex15b +ex15.dat +ex16 +ex17 +ex17b +ex18 +ex19 +ex19_meas.tsv +ex19b +ex20a +ex20b +ex20-c13.tsv +ex20-c14.tsv +ex21 +ex21_Cl_tr_rad.tsv +ex21_Cs_rad.tsv +ex21_HTO_rad.tsv +ex21_Na_tr_rad.tsv +ex22 +Zn1e_4 +Zn1e_7 +) + +if(WIN32) + install (FILES ${phreeqc_EXAMPLES} DESTINATION examples) +else() + install (FILES ${phreeqc_EXAMPLES} DESTINATION ${CMAKE_INSTALL_DOCDIR}/examples) +endif() + +# +# copy tsv files to output directories +# + +# ex2b.tsv +configure_file ( + "ex2b.tsv" + "ex2b.tsv" + ) + +# ex19_meas.tsv +configure_file ( + "ex19_meas.tsv" + "ex19_meas.tsv" + ) + +# ex20-c13.tsv +configure_file ( + "ex20-c13.tsv" + "ex20-c13.tsv" + ) + +# ex20-c14.tsv +configure_file ( + "ex20-c14.tsv" + "ex20-c14.tsv" + ) + +# ex21_Cl_tr_rad.tsv +configure_file ( + "ex21_Cl_tr_rad.tsv" + "ex21_Cl_tr_rad.tsv" + ) + +# ex21_Cs_rad.tsv +configure_file ( + "ex21_Cs_rad.tsv" + "ex21_Cs_rad.tsv" + ) + +# ex21_HTO_rad.tsv +configure_file ( + "ex21_HTO_rad.tsv" + "ex21_HTO_rad.tsv" + ) + +# ex21_Na_tr_rad.tsv +configure_file ( + "ex21_Na_tr_rad.tsv" + "ex21_Na_tr_rad.tsv" + ) + +# co2.tsv +configure_file ( + "co2.tsv" + "co2.tsv" + ) + +# +# run examples for testing +# + +# ex1 +add_test(NAME ex1 +COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex1 ex1.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex1.log +) + +# ex2 +add_test(NAME ex2 +COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex2 ex2.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex2.log +) + +# ex2b +add_test(NAME ex2b +COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex2b ex2b.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex2b.log +) + +# ex3 +add_test(NAME ex3 +COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex3 ex3.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex3.log +) + +# ex4 +add_test(NAME ex4 +COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex4 ex4.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex4.log +) + +# ex5 +add_test(NAME ex5 +COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex5 ex5.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex5.log +) + +# ex6 +add_test(NAME ex6 +COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex6 ex6.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex6.log +) + +# ex7 +add_test(NAME ex7 +COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex7 ex7.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex7.log +) + +# ex8 +add_test(NAME ex8 +COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex8 ex8.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex8.log +) + +# ex9 +add_test(NAME ex9 +COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex9 ex9.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex9.log +) + +# ex10 +add_test(NAME ex10 +COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex10 ex10.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex10.log +) + +# ex11 +add_test(NAME ex11 +COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex11 ex11.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex11.log +) + +# ex12 +add_test(NAME ex12 +COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex12 ex12.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex12.log +) + +# ex12a +add_test(NAME ex12a +COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex12a ex12a.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex12a.log +) + +# ex13a +add_test(NAME ex13a +COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex13a ex13a.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex13a.log +) + +# ex13b +add_test(NAME ex13b +COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex13b ex13b.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex13b.log +) + +# ex13c +add_test(NAME ex13c +COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex13c ex13c.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex13c.log +) + +# ex13ac +add_test(NAME ex13ac +COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex13ac ex13ac.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex13ac.log +) + +# ex14 +add_test(NAME ex14 +COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex14 ex14.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex14.log +) + +# ex15 +add_test(NAME ex15 +COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex15 ex15.out ${PROJECT_SOURCE_DIR}/examples/ex15.dat ex15.log +) + +# ex15a +add_test(NAME ex15a +COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex15a ex15a.out ${PROJECT_SOURCE_DIR}/examples/ex15.dat ex15a.log +) + +# ex15b +add_test(NAME ex15b +COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex15b ex15b.out ${PROJECT_SOURCE_DIR}/examples/ex15.dat ex15b.log +) + +# ex16 +add_test(NAME ex16 +COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex16 ex16.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex16.log +) + +# ex17 +add_test(NAME ex17 +COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex17 ex17.out ${PROJECT_SOURCE_DIR}/database/pitzer.dat ex17.log +) + +# ex17b +add_test(NAME ex17b +COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex17b ex17b.out ${PROJECT_SOURCE_DIR}/database/pitzer.dat ex17b.log +) + +# ex18 +add_test(NAME ex18 +COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex18 ex18.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex18.log +) + +# ex19 +add_test(NAME ex19 +COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex19 ex19.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex19.log +) + +# ex19b +add_test(NAME ex19b +COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex19b ex19b.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex19b.log +) + +# ex20a +add_test(NAME ex20a +COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex20a ex20a.out ${PROJECT_SOURCE_DIR}/database/iso.dat ex20a.log +) + +# ex20b +add_test(NAME ex20b +COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex20b ex20b.out ${PROJECT_SOURCE_DIR}/database/iso.dat ex20b.log +) + +# ex21 +add_test(NAME ex21 +COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex21 ex21.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex21.log +) + +# ex22 +add_test(NAME ex22 +COMMAND $ ${PROJECT_SOURCE_DIR}/examples/ex22 ex22.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex22.log +) diff --git a/phreeqc3-examples/Cl_tr_rad.tsv b/phreeqc3-examples/Cl_tr_rad.tsv new file mode 100644 index 00000000..bc18c26c --- /dev/null +++ b/phreeqc3-examples/Cl_tr_rad.tsv @@ -0,0 +1,53 @@ +Days A_36Cl Flux +y_axis 2 1 +0.00 0.000E+00 0.000E+00 +0.50 4.224E-03 +1.00 3.029E-04 +1.50 1.005E-01 +2.00 7.506E-03 +2.50 3.605E-01 +3.00 3.336E-02 +3.50 6.147E-01 +4.00 7.743E-02 +4.50 8.017E-01 +5.00 1.349E-01 +5.50 9.087E-01 +6.00 2.001E-01 +6.50 1.002E+00 +7.00 2.719E-01 +7.50 1.078E+00 +8.00 3.492E-01 +8.50 1.102E+00 +9.00 4.282E-01 +9.50 1.148E+00 +10.00 5.106E-01 +10.50 1.162E+00 +11.00 5.939E-01 +11.50 1.150E+00 +12.00 6.763E-01 +12.50 1.136E+00 +13.00 7.578E-01 +13.51 1.127E+00 +14.02 8.406E-01 +14.51 1.117E+00 +15.00 9.187E-01 +15.49 1.146E+00 +15.98 9.989E-01 +16.49 1.099E+00 +17.00 1.080E+00 +17.50 1.135E+00 +18.00 1.161E+00 +19.50 1.069E+00 +21.00 1.391E+00 +22.00 1.109E+00 +23.00 1.550E+00 +24.00 1.109E+00 +25.00 1.709E+00 +26.50 1.057E+00 +28.00 1.936E+00 +29.00 1.085E+00 +30.00 2.092E+00 +31.00 1.104E+00 +32.00 2.250E+00 +33.50 1.085E+00 +35.00 2.484E+00 diff --git a/phreeqc3-examples/Cs_rad.tsv b/phreeqc3-examples/Cs_rad.tsv new file mode 100644 index 00000000..84a0a234 --- /dev/null +++ b/phreeqc3-examples/Cs_rad.tsv @@ -0,0 +1,801 @@ +Days A_Cs Flux +symbol_size 2 +y_axis 2 1 +1.00 0.000E+00 +2.00 0.000E+00 +3.00 +4.00 0.000E+00 +5.50 +7.00 0.000E+00 +8.00 +9.00 0.000E+00 +10.00 +11.00 0.000E+00 +12.50 +13.99 0.000E+00 +15.00 +16.00 0.000E+00 +17.00 +18.00 0.000E+00 +19.50 +20.99 0.000E+00 +22.00 +22.99 0.000E+00 +24.00 +25.00 0.000E+00 +26.50 +27.99 0.000E+00 +29.00 +30.00 0.000E+00 +31.00 +32.00 0.000E+00 +33.50 +35.00 0.000E+00 +36.00 +37.00 0.000E+00 +38.00 +39.00 0.000E+00 +40.50 +42.00 0.000E+00 +43.00 +44.00 0.000E+00 +45.00 +46.00 0.000E+00 +47.50 +49.00 0.000E+00 +50.00 +51.00 0.000E+00 +52.00 +53.00 0.000E+00 +54.50 +55.99 0.000E+00 +57.00 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+distclean-am: clean-am distclean-generic + +dvi: dvi-am + +dvi-am: + +html: html-am + +html-am: + +info: info-am + +info-am: + +install-data-am: install-dist_examplesDATA + +install-dvi: install-dvi-am + +install-dvi-am: + +install-exec-am: + +install-html: install-html-am + +install-html-am: + +install-info: install-info-am + +install-info-am: + +install-man: + +install-pdf: install-pdf-am + +install-pdf-am: + +install-ps: install-ps-am + +install-ps-am: + +installcheck-am: + +maintainer-clean: maintainer-clean-am + -rm -f Makefile +maintainer-clean-am: distclean-am maintainer-clean-generic + +mostlyclean: mostlyclean-am + +mostlyclean-am: mostlyclean-generic + +pdf: pdf-am + +pdf-am: + +ps: ps-am + +ps-am: + +uninstall-am: uninstall-dist_examplesDATA + +.MAKE: install-am install-strip + +.PHONY: all all-am check check-am clean clean-generic distclean \ + distclean-generic distdir dvi dvi-am html html-am info info-am \ + install install-am install-data install-data-am \ + install-dist_examplesDATA install-dvi install-dvi-am \ + install-exec install-exec-am install-html install-html-am \ + install-info install-info-am install-man install-pdf \ + install-pdf-am install-ps install-ps-am install-strip \ + installcheck installcheck-am installdirs maintainer-clean \ + maintainer-clean-generic mostlyclean mostlyclean-generic pdf \ + pdf-am ps ps-am uninstall uninstall-am \ + uninstall-dist_examplesDATA + + +# Tell versions [3.59,3.63) of GNU make to not export all variables. +# Otherwise a system limit (for SysV at least) may be exceeded. +.NOEXPORT: diff --git a/phreeqc3-examples/Makefile.am b/phreeqc3-examples/Makefile.am new file mode 100644 index 00000000..2987311e --- /dev/null +++ b/phreeqc3-examples/Makefile.am @@ -0,0 +1,54 @@ +EXTRA_DIST= \ + CMakeLists.txt + +# Docs +# +examplesdir = $(docdir)/examples + +dist_examples_DATA = $(EXAMPLES) + +EXAMPLES= \ + co2.tsv \ + ex1 \ + ex2 \ + ex2b \ + ex2b.tsv \ + ex3 \ + ex4 \ + ex5 \ + ex6 \ + ex7 \ + ex8 \ + ex9 \ + ex10 \ + ex11 \ + ex12 \ + ex12a \ + ex13a \ + ex13ac \ + ex13b \ + ex13c \ + ex14 \ + ex15 \ + ex15a \ + ex15b \ + ex15.dat \ + ex16 \ + ex17 \ + ex17b \ + ex18 \ + ex19 \ + ex19_meas.tsv \ + ex19b \ + ex20a \ + ex20b \ + ex20-c13.tsv \ + ex20-c14.tsv \ + ex21 \ + ex21_Cl_tr_rad.tsv \ + ex21_Cs_rad.tsv \ + ex21_HTO_rad.tsv \ + ex21_Na_tr_rad.tsv \ + ex22 \ + Zn1e_4 \ + Zn1e_7 diff --git a/phreeqc3-examples/Makefile.old b/phreeqc3-examples/Makefile.old new file mode 100644 index 00000000..753ebebe --- /dev/null +++ b/phreeqc3-examples/Makefile.old @@ -0,0 +1,136 @@ +CFG1 :=`uname` +CFG :=$(shell echo $(CFG1) | sed "s/Linux.*/Linux/") + +INPUT=../examples +PHREEQCDAT=../database/phreeqc.dat +PITZERDAT=../database/pitzer.dat +ISODAT=../database/iso.dat + +#VALGRIND=valgrind --leak-check=full +VALGRIND= + +ifeq ($(CFG), Linux) + PHREEQC=../src/Class_release_64/phreeqc +else + PHREEQC=../x64/Release/phreeqc.exe +endif + +all: ex1.out ex2.out ex2b.out ex3.out ex4.out ex5.out ex6.out ex7.out ex8.out ex9.out \ + ex10.out ex11.out ex12.out ex12a.out ex13a.out ex13b.out ex13c.out ex13ac.out \ + ex14.out ex15.out ex15a.out ex15b.out ex16.out ex17.out ex17b.out ex18.out \ + ex19.out ex19b.out ex20a.out ex20b.out ex21.out ex22.out + +ex1.out: $(INPUT)/ex1 $(PHREEQC) $(PHREEQCDAT) + $(VALGRIND) $(PHREEQC) $(INPUT)/ex1 ex1.out $(PHREEQCDAT) ex1.log + +ex2.out: $(INPUT)/ex2 $(PHREEQC) $(PHREEQCDAT) + $(VALGRIND) $(PHREEQC) $(INPUT)/ex2 ex2.out $(PHREEQCDAT) ex2.log + +ex2b.out: $(INPUT)/ex2b $(PHREEQC) $(PHREEQCDAT) + $(VALGRIND) $(PHREEQC) $(INPUT)/ex2b ex2b.out $(PHREEQCDAT) ex2b.log + +ex3.out: $(INPUT)/ex3 $(PHREEQC) $(PHREEQCDAT) + $(VALGRIND) $(PHREEQC) $(INPUT)/ex3 ex3.out $(PHREEQCDAT) ex3.log + +ex4.out: $(INPUT)/ex4 $(PHREEQC) $(PHREEQCDAT) + $(VALGRIND) $(PHREEQC) $(INPUT)/ex4 ex4.out $(PHREEQCDAT) ex4.log + +ex5.out: $(INPUT)/ex5 $(PHREEQC) $(PHREEQCDAT) + $(VALGRIND) $(PHREEQC) $(INPUT)/ex5 ex5.out $(PHREEQCDAT) ex5.log + +ex6.out: $(INPUT)/ex6 $(PHREEQC) $(PHREEQCDAT) + $(VALGRIND) $(PHREEQC) $(INPUT)/ex6 ex6.out $(PHREEQCDAT) ex6.log + +ex7.out: $(INPUT)/ex7 $(PHREEQC) $(PHREEQCDAT) + $(VALGRIND) $(PHREEQC) $(INPUT)/ex7 ex7.out $(PHREEQCDAT) ex7.log + +ex8.out: $(INPUT)/ex8 $(PHREEQC) $(PHREEQCDAT) + $(VALGRIND) $(PHREEQC) $(INPUT)/ex8 ex8.out $(PHREEQCDAT) ex8.log + +ex9.out: $(INPUT)/ex9 $(PHREEQC) $(PHREEQCDAT) + $(VALGRIND) $(PHREEQC) $(INPUT)/ex9 ex9.out $(PHREEQCDAT) ex9.log + +ex10.out: $(INPUT)/ex10 $(PHREEQC) $(PHREEQCDAT) + $(VALGRIND) $(PHREEQC) $(INPUT)/ex10 ex10.out $(PHREEQCDAT) ex10.log + +ex11.out: $(INPUT)/ex11 $(PHREEQC) $(PHREEQCDAT) + $(VALGRIND) $(PHREEQC) $(INPUT)/ex11 ex11.out $(PHREEQCDAT) ex11.log + +ex12.out: $(INPUT)/ex12 $(PHREEQC) $(PHREEQCDAT) + $(VALGRIND) $(PHREEQC) $(INPUT)/ex12 ex12.out $(PHREEQCDAT) ex12.log + +ex12a.out: $(INPUT)/ex12a $(PHREEQC) $(PHREEQCDAT) + $(VALGRIND) $(PHREEQC) $(INPUT)/ex12a ex12a.out $(PHREEQCDAT) ex12a.log + +ex13a.out: $(INPUT)/ex13a $(PHREEQC) $(PHREEQCDAT) + $(VALGRIND) $(PHREEQC) $(INPUT)/ex13a ex13a.out $(PHREEQCDAT) ex13a.log + +ex13b.out: $(INPUT)/ex13b $(PHREEQC) $(PHREEQCDAT) + $(VALGRIND) $(PHREEQC) $(INPUT)/ex13b ex13b.out $(PHREEQCDAT) ex13b.log + +ex13c.out: $(INPUT)/ex13c $(PHREEQC) $(PHREEQCDAT) + $(VALGRIND) $(PHREEQC) $(INPUT)/ex13c ex13c.out $(PHREEQCDAT) ex13c.log + +ex13ac.out: $(INPUT)/ex13ac $(PHREEQC) $(PHREEQCDAT) + $(VALGRIND) $(PHREEQC) $(INPUT)/ex13ac ex13ac.out $(PHREEQCDAT) ex13ac.log + +ex14.out: $(INPUT)/ex14 $(PHREEQC) $(WATEQ4FDAT) + $(VALGRIND) $(PHREEQC) $(INPUT)/ex14 ex14.out $(PHREEQCDAT) ex14.log + +ex15.out: $(INPUT)/ex15 $(PHREEQC) $(INPUT)/ex15.dat + $(VALGRIND) $(PHREEQC) $(INPUT)/ex15 ex15.out $(INPUT)/ex15.dat ex15.log + +ex15a.out: $(INPUT)/ex15 $(PHREEQC) $(INPUT)/ex15.dat + $(VALGRIND) $(PHREEQC) $(INPUT)/ex15a ex15a.out $(INPUT)/ex15.dat ex15a.log + +ex15b.out: $(INPUT)/ex15b $(PHREEQC) $(INPUT)/ex15.dat + $(VALGRIND) $(PHREEQC) $(INPUT)/ex15b ex15b.out $(INPUT)/ex15.dat ex15b.log + +ex16.out: $(INPUT)/ex16 $(PHREEQC) $(PHREEQCDAT) + $(VALGRIND) $(PHREEQC) $(INPUT)/ex16 ex16.out $(PHREEQCDAT) ex16.log + +ex17.out: $(INPUT)/ex17 $(PHREEQC) $(PITZERDAT) + $(VALGRIND) $(PHREEQC) $(INPUT)/ex17 ex17.out $(PITZERDAT) ex17.log + +ex17b.out: $(INPUT)/ex17b $(PHREEQC) $(PITZERDAT) + $(VALGRIND) $(PHREEQC) $(INPUT)/ex17b ex17b.out $(PITZERDAT) ex17b.log + +ex18.out: $(INPUT)/ex18 $(PHREEQC) $(PHREEQCDAT) + $(VALGRIND) $(PHREEQC) $(INPUT)/ex18 ex18.out $(PHREEQCDAT) ex18.log + +ex19.out: $(INPUT)/ex19 $(PHREEQC) $(PHREEQCDAT) + $(VALGRIND) $(PHREEQC) $(INPUT)/ex19 ex19.out $(PHREEQCDAT) ex19.log + +ex19b.out: $(INPUT)/ex19b $(PHREEQC) $(PHREEQCDAT) + $(VALGRIND) $(PHREEQC) $(INPUT)/ex19b ex19b.out $(PHREEQCDAT) ex19b.log + +ex20a.out: $(INPUT)/ex20a $(PHREEQC) $(ISODAT) + $(VALGRIND) $(PHREEQC) $(INPUT)/ex20a ex20a.out $(ISODAT) ex20a.log + +ex20b.out: $(INPUT)/ex20b $(PHREEQC) $(ISODAT) + $(VALGRIND) $(PHREEQC) $(INPUT)/ex20b ex20b.out $(ISODAT) ex20b.log + +ex21.out: $(INPUT)/ex21 $(PHREEQC) $(PHREEQCDAT) + $(VALGRIND) $(PHREEQC) $(INPUT)/ex21 ex21.out $(PHREEQCDAT) ex21.log + +ex22.out: $(INPUT)/ex22 $(PHREEQC) $(PHREEQCDAT) + $(VALGRIND) $(PHREEQC) $(INPUT)/ex22 ex22.out $(PHREEQCDAT) ex22.log + +diff: + svn diff --diff-cmd diff -x -bw + +ndiff: + svn diff --diff-cmd /home/dlpark/bin/ndiff -x "--relative-error 1e-7" + +clean: + rm -f *.out *.log *.sel + +revert: + svn st | egrep ^! | cut -b 2- | xargs svn revert + +diff_phreeqc: + for FILE in ex*.out ex*.sel; \ + do \ + echo $$FILE; \ + diff -bw $$FILE ../../phreeqc/examples; \ + done; diff --git a/phreeqc3-examples/Na_tr_rad.tsv b/phreeqc3-examples/Na_tr_rad.tsv new file mode 100644 index 00000000..04bc5085 --- /dev/null +++ b/phreeqc3-examples/Na_tr_rad.tsv @@ -0,0 +1,85 @@ +Days A_22Na Flux +y_axis 2 1 +0 0 0 +0.5 2.773E-05 +1.0 1.989E-06 +1.5 5.966E-03 +2.0 4.298E-04 +2.5 3.800E-02 +3.0 3.155E-03 +3.5 9.836E-02 +4.0 1.021E-02 +4.5 1.547E-01 +5.0 2.130E-02 +5.5 2.049E-01 +6.0 3.538E-02 +6.5 2.349E-01 +7.0 5.292E-02 +7.5 2.749E-01 +8.0 7.264E-02 +8.5 3.057E-01 +9.0 9.456E-02 +9.5 3.148E-01 +10.0 1.172E-01 +10.5 3.319E-01 +11.0 1.410E-01 +11.5 3.440E-01 +12.0 1.656E-01 +12.5 3.663E-01 +13.0 1.918E-01 +13.5 3.600E-01 +14.0 2.177E-01 +14.5 3.726E-01 +15.0 2.444E-01 +15.5 3.719E-01 +16.0 2.710E-01 +16.5 3.762E-01 +17.0 2.980E-01 +17.5 3.379E-01 +18.0 3.224E-01 +18.5 4.052E-01 +19.0 3.513E-01 +19.5 3.831E-01 +20.0 3.787E-01 +20.5 3.890E-01 +21.0 4.066E-01 +21.5 3.899E-01 +22.0 4.346E-01 +22.5 3.955E-01 +23.0 4.630E-01 +23.5 3.905E-01 +24.0 4.911E-01 +24.5 3.523E-01 +25.0 5.164E-01 +25.5 4.113E-01 +26.0 5.457E-01 +26.5 3.825E-01 +27.0 5.731E-01 +27.5 3.876E-01 +28.0 6.009E-01 +28.5 3.779E-01 +29.0 6.280E-01 +29.5 3.764E-01 +30.0 6.550E-01 +30.5 3.789E-01 +31.0 6.822E-01 +31.5 3.697E-01 +32.0 7.087E-01 +32.5 3.397E-01 +33.0 7.330E-01 +33.5 4.001E-01 +34.0 7.617E-01 +34.5 3.800E-01 +35.0 7.890E-01 +35.5 3.802E-01 +36.0 8.162E-01 +36.5 3.763E-01 +37.0 8.432E-01 +37.5 3.780E-01 +38.0 8.703E-01 +38.5 3.730E-01 +39.0 8.970E-01 +39.5 3.697E-01 +40.0 9.236E-01 +40.5 3.684E-01 +41.0 9.500E-01 diff --git a/phreeqc3-examples/Zn1e_4 b/phreeqc3-examples/Zn1e_4 new file mode 100644 index 00000000..998301a6 --- /dev/null +++ b/phreeqc3-examples/Zn1e_4 @@ -0,0 +1,67 @@ + + +USE solution 2; USE surface 1 +EQUILIBRIUM_PHASES 1 + Fix_H+ -5 NaOH 10.0 +END + +USE solution 2; USE surface 1 +EQUILIBRIUM_PHASES 1 + Fix_H+ -5.2500e+00 NaOH 10.0 +END + +USE solution 2; USE surface 1 +EQUILIBRIUM_PHASES 1 + Fix_H+ -5.5000e+00 NaOH 10.0 +END + +USE solution 2; USE surface 1 +EQUILIBRIUM_PHASES 1 + Fix_H+ -5.7500e+00 NaOH 10.0 +END + +USE solution 2; USE surface 1 +EQUILIBRIUM_PHASES 1 + Fix_H+ -6 NaOH 10.0 +END + +USE solution 2; USE surface 1 +EQUILIBRIUM_PHASES 1 + Fix_H+ -6.2500e+00 NaOH 10.0 +END + +USE solution 2; USE surface 1 +EQUILIBRIUM_PHASES 1 + Fix_H+ -6.5000e+00 NaOH 10.0 +END + +USE solution 2; USE surface 1 +EQUILIBRIUM_PHASES 1 + Fix_H+ -6.7500e+00 NaOH 10.0 +END + +USE solution 2; USE surface 1 +EQUILIBRIUM_PHASES 1 + Fix_H+ -7 NaOH 10.0 +END + +USE solution 2; USE surface 1 +EQUILIBRIUM_PHASES 1 + Fix_H+ -7.2500e+00 NaOH 10.0 +END + +USE solution 2; USE surface 1 +EQUILIBRIUM_PHASES 1 + Fix_H+ -7.5000e+00 NaOH 10.0 +END + +USE solution 2; USE surface 1 +EQUILIBRIUM_PHASES 1 + Fix_H+ -7.7500e+00 NaOH 10.0 +END + +USE solution 2; USE surface 1 +EQUILIBRIUM_PHASES 1 + Fix_H+ -8 NaOH 10.0 +END + diff --git a/phreeqc3-examples/Zn1e_7 b/phreeqc3-examples/Zn1e_7 new file mode 100644 index 00000000..e88d6a57 --- /dev/null +++ b/phreeqc3-examples/Zn1e_7 @@ -0,0 +1,67 @@ + + +USE solution 1; USE surface 1 +EQUILIBRIUM_PHASES 1 + Fix_H+ -5 NaOH 10.0 +END + +USE solution 1; USE surface 1 +EQUILIBRIUM_PHASES 1 + Fix_H+ -5.2500e+00 NaOH 10.0 +END + +USE solution 1; USE surface 1 +EQUILIBRIUM_PHASES 1 + Fix_H+ -5.5000e+00 NaOH 10.0 +END + +USE solution 1; USE surface 1 +EQUILIBRIUM_PHASES 1 + Fix_H+ -5.7500e+00 NaOH 10.0 +END + +USE solution 1; USE surface 1 +EQUILIBRIUM_PHASES 1 + Fix_H+ -6 NaOH 10.0 +END + +USE solution 1; USE surface 1 +EQUILIBRIUM_PHASES 1 + Fix_H+ -6.2500e+00 NaOH 10.0 +END + +USE solution 1; USE surface 1 +EQUILIBRIUM_PHASES 1 + Fix_H+ -6.5000e+00 NaOH 10.0 +END + +USE solution 1; USE surface 1 +EQUILIBRIUM_PHASES 1 + Fix_H+ -6.7500e+00 NaOH 10.0 +END + +USE solution 1; USE surface 1 +EQUILIBRIUM_PHASES 1 + Fix_H+ -7 NaOH 10.0 +END + +USE solution 1; USE surface 1 +EQUILIBRIUM_PHASES 1 + Fix_H+ -7.2500e+00 NaOH 10.0 +END + +USE solution 1; USE surface 1 +EQUILIBRIUM_PHASES 1 + Fix_H+ -7.5000e+00 NaOH 10.0 +END + +USE solution 1; USE surface 1 +EQUILIBRIUM_PHASES 1 + Fix_H+ -7.7500e+00 NaOH 10.0 +END + +USE solution 1; USE surface 1 +EQUILIBRIUM_PHASES 1 + Fix_H+ -8 NaOH 10.0 +END + diff --git a/phreeqc3-examples/co2.tsv b/phreeqc3-examples/co2.tsv new file mode 100644 index 00000000..a7d89b12 --- /dev/null +++ b/phreeqc3-examples/co2.tsv @@ -0,0 +1,84 @@ +P 25C 50C 75C 100C +10.7 0.3000 +26.3 0.7068 +35.8 0.9356 +50.1 1.2051 +50.1 1.2203 +75.2 1.3932 +100.2 1.4186 +101.4 1.4339 +136.0 1.4695 +150.4 1.4695 +151.6 1.4898 +176.6 1.5254 +200.5 1.5203 +202.9 1.5610 +249.4 1.5763 +299.5 1.6220 +399.8 1.7237 +9.5 0.1831 +25.3 0.433 +40.5 0.612 +50.6 0.771 +50.7 0.769 +60.6 0.908 +68.2 0.932 +70.8 0.994 +75.3 0.989 +76.0 1.005 +80.8 1.075 +87.2 0.999 +90.9 1.133 +100.9 1.162 +101 1.176 +101.3 1.180 +101.3 1.143 +101.3 1.121 +111.0 1.191 +121.0 1.214 +122.1 1.188 +126.7 1.194 +141.1 1.231 +147.5 1.257 +147.5 1.253 +152.0 1.234 +152.0 1.191 +176.8 1.285 +200 1.307 +201 1.334 +202.7 1.300 +301 1.431 +304.0 1.398 +405.3 1.485 +500 1.599 +608 1.639 +709.3 1.710 +8.4 0.0864 +25.1 0.3051 +51.3 0.5695 +75.2 0.7576 +101.4 0.9153 +150.4 1.0983 +199.3 1.1898 +201.7 1.1898 +299.5 1.3119 +399.8 1.4237 +699.3 1.6729 +3.2 0.025 +5.9 0.054 +9.1 0.088 +11.8 0.116 +14.3 0.145 +17.9 0.183 +22.8 0.231 +25.0 0.239 +50.0 0.454 +75.0 0.637 +100.0 0.788 +150.0 1.014 +197.4 1.133 +200.0 1.146 +300.0 1.317 +400.0 1.445 +493.5 1.599 +700.0 1.718 diff --git a/phreeqc3-examples/current1 b/phreeqc3-examples/current1 new file mode 100644 index 00000000..527ac958 --- /dev/null +++ b/phreeqc3-examples/current1 @@ -0,0 +1,112 @@ +# check with analytical calc'n of the current: +# sample with por = 0.1, diam 0.1 m, 30 mm long = 23.6 mL water +# c = 0.3M NaCl, D = 1e-9 for all solutes, 3 V / 30 mm: +# J_E(Na) = -(1e-9 * 0.1) * 0.3e3 * 96485 / (8.3145 * 298) * (3 - 0) / (30e-3 - 0) = -1.168e-4 * 7.85e-4 = +# -9.175e-8 eq (Na+)/s * F = -8.85 mC/s = -8.85 mA due to Na +# Total current : J_E(Na+) + -J_E(Cl-) = 2 * -8.85 = 17.7 mA + +# D_Cl- = 2e-9 ? Then D_NaCl = 1.33, and the current is 17.7 * 1.33 = 23.6 mA + +# With phreeqc.dat: Dw (25°C)): Na+ = 1.33e-9, Cl- 2.03e-9 : current = 1.61 * 17.7 = 28.5 mA + +DATABASE ../database/wateq4f.dat +# SOLUTION_SPECIES +# Cl- = Cl-; -Dw 2.0e-9 + +EQUILIBRIUM_PHASES 0; H2(g) 0 0 # for bubbling out H2 +EQUILIBRIUM_PHASES 101; O2(g) 0 0 # ... and O2 + +SOLUTION 0 +pH 7 charge; Cl 300; Na 300 +SOLUTION 1-100 +-water 23.56e-5 # kg water in a cell +pH 7 charge; Cl 300; Na 300 +SOLUTION 101 +-water 1 +pH 7 charge; Cl 300; Na 300 +potential 3 +END + +PRINT; -reset false +TRANSPORT +-cells 100 +-lengths 30e-5 +-boundary_conditions 1 1 +-multi_d true 1e-9 0.1 0.0 1 +-flow_direction diffusion_only +-time_step 1 sec 1 +-shifts 100 +-punch_frequency 5 +-punch_cells 0-101 + +USER_GRAPH 1 current +-headings t current_A from conc`s in cell 0 +-axis_titles "time / hour" "current / mA" +-initial_solutions true +-axis_scale x_axis 0 100 +1 if cell_no > 0 then end +2 if step_no > 0 then 10 +3 put(mol("Na+") * tot("water"), 2) : put(mol("H+") * tot("water"), 3) : put(total_time , 1) +4 put(mol("Cl-") * tot("water"), 4) : put(mol("OH-") * tot("water"), 5) +5 end +10 graph_x total_time / 3600 +20 graph_sy -1e3 * current_A +30 c = (mol("Na+") * tot("water") - get(2)) : put(mol("Na+") * tot("water"), 2) +# 32 c = c + (mol("H+") * tot("water") - get(3)) : put(mol("H+") * tot("water"), 3) +40 c2 = (mol("Cl-") * tot("water") - get(4)) : put(mol("Cl-") * tot("water"), 4) +# 42 c2 = c2 + (mol("OH-") * tot("water") - get(5)) : put(mol("OH-") * tot("water"), 5) +50 graph_sy (c + -c2) / (total_time - get(1)) * 96485 * 1e3 +60 put(total_time , 1) + +USER_GRAPH 2 Na- and Cl-concentration +-connect_simulations false +-plot_concentration_vs dist +-initial_solutions true +-axis_scale x_axis 0 30 +-axis_titles "Distance in column / mm" "Na / (mol/kgw)" "Cl / (mol/kgw)" +1 if (floor(step_no / 50) <> step_no / 50) then end +2 if total_time < 100 then end +10 graph_x dist * 1e3 +20 graph_y tot("Na") +30 graph_sy tot("Cl") + +USER_GRAPH 3 potential +-connect_simulations false +-plot_concentration_vs dist +-initial_solutions true +-axis_scale x_axis 0 30 +-axis_titles "Distance in column / mm" "potential / Volt" +1 if (floor(step_no / 50) <> step_no / 50) then end +2 if total_time < 100 then end +10 graph_x dist * 1e3 +20 graph_y pot_V + +USER_GRAPH 4 pH +-initial_solutions true +-connect_simulations false +-plot_concentration_vs dist +-axis_scale x_axis 0 30 +-axis_titles "Distance in column / mm" pH +1 if (floor(step_no / 20) <> step_no / 20) then end +2 if sim_no = 2 and step_no > 0 then end +3 if sim_no = 3 and step_no = 0 then end +10 graph_x dist * 1e3 +20 graph_y -LA("H+") + +USER_GRAPH 5 redox potential +-initial_solutions true +-connect_simulations false +-plot_concentration_vs dist +-axis_scale x_axis 0 30 +-axis_titles "Distance in column / mm" 'Eh / Volt' +1 if (floor(step_no / 20) <> step_no / 20) then end +2 if sim_no = 2 and step_no > 0 then end +3 if sim_no = 3 and step_no = 0 then end +10 graph_x dist * 1e3 +20 graph_y -LA("e-") * 0.059 +END + +TRANSPORT +-time_step 1 hour 1 +END + diff --git a/phreeqc3-examples/ex1 b/phreeqc3-examples/ex1 new file mode 100644 index 00000000..2dbba7ff --- /dev/null +++ b/phreeqc3-examples/ex1 @@ -0,0 +1,70 @@ +TITLE Example 1.--Add uranium and speciate seawater. +SOLUTION 1 SEAWATER FROM NORDSTROM AND OTHERS (1979) + units ppm + pH 8.22 + pe 8.451 + density 1.023 + temp 25.0 + redox O(0)/O(-2) + Ca 412.3 + Mg 1291.8 + Na 10768.0 + K 399.1 + Fe 0.002 + Mn 0.0002 pe + Si 4.28 + Cl 19353.0 + Alkalinity 141.682 as HCO3 + S(6) 2712.0 + N(5) 0.29 gfw 62.0 + N(-3) 0.03 as NH4 + U 3.3 ppb N(5)/N(-3) + O(0) 1.0 O2(g) -0.7 +SOLUTION_MASTER_SPECIES + U U+4 0.0 238.0290 238.0290 + U(4) U+4 0.0 238.0290 + U(5) UO2+ 0.0 238.0290 + U(6) UO2+2 0.0 238.0290 +SOLUTION_SPECIES + #primary master species for U + #is also secondary master species for U(4) + U+4 = U+4 + log_k 0.0 + U+4 + 4 H2O = U(OH)4 + 4 H+ + log_k -8.538 + delta_h 24.760 kcal + U+4 + 5 H2O = U(OH)5- + 5 H+ + log_k -13.147 + delta_h 27.580 kcal + #secondary master species for U(5) + U+4 + 2 H2O = UO2+ + 4 H+ + e- + log_k -6.432 + delta_h 31.130 kcal + #secondary master species for U(6) + U+4 + 2 H2O = UO2+2 + 4 H+ + 2 e- + log_k -9.217 + delta_h 34.430 kcal + UO2+2 + H2O = UO2OH+ + H+ + log_k -5.782 + delta_h 11.015 kcal + 2UO2+2 + 2H2O = (UO2)2(OH)2+2 + 2H+ + log_k -5.626 + delta_h -36.04 kcal + 3UO2+2 + 5H2O = (UO2)3(OH)5+ + 5H+ + log_k -15.641 + delta_h -44.27 kcal + UO2+2 + CO3-2 = UO2CO3 + log_k 10.064 + delta_h 0.84 kcal + UO2+2 + 2CO3-2 = UO2(CO3)2-2 + log_k 16.977 + delta_h 3.48 kcal + UO2+2 + 3CO3-2 = UO2(CO3)3-4 + log_k 21.397 + delta_h -8.78 kcal +PHASES + Uraninite + UO2 + 4 H+ = U+4 + 2 H2O + log_k -3.490 + delta_h -18.630 kcal +END diff --git a/phreeqc3-examples/ex1.out b/phreeqc3-examples/ex1.out new file mode 100644 index 00000000..02122a81 --- /dev/null +++ b/phreeqc3-examples/ex1.out @@ -0,0 +1,334 @@ + Input file: ../examples/ex1 + Output file: ex1.out +Database file: ../database/phreeqc.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Example 1.--Add uranium and speciate seawater. + SOLUTION 1 SEAWATER FROM NORDSTROM AND OTHERS (1979) + units ppm + pH 8.22 + pe 8.451 + density 1.023 + temp 25.0 + redox O(0)/O(-2) + Ca 412.3 + Mg 1291.8 + Na 10768.0 + K 399.1 + Fe 0.002 + Mn 0.0002 pe + Si 4.28 + Cl 19353.0 + Alkalinity 141.682 as HCO3 + S(6) 2712.0 + N(5) 0.29 gfw 62.0 + N(-3) 0.03 as NH4 + U 3.3 ppb N(5)/N(-3) + O(0) 1.0 O2(g) -0.7 + SOLUTION_MASTER_SPECIES + U U+4 0.0 238.0290 238.0290 + U(4) U+4 0.0 238.0290 + U(5) UO2+ 0.0 238.0290 + U(6) UO2+2 0.0 238.0290 + SOLUTION_SPECIES + U+4 = U+4 + log_k 0.0 + U+4 + 4 H2O = U(OH)4 + 4 H+ + log_k -8.538 + delta_h 24.760 kcal + U+4 + 5 H2O = U(OH)5- + 5 H+ + log_k -13.147 + delta_h 27.580 kcal + U+4 + 2 H2O = UO2+ + 4 H+ + e- + log_k -6.432 + delta_h 31.130 kcal + U+4 + 2 H2O = UO2+2 + 4 H+ + 2 e- + log_k -9.217 + delta_h 34.430 kcal + UO2+2 + H2O = UO2OH+ + H+ + log_k -5.782 + delta_h 11.015 kcal + 2UO2+2 + 2H2O = (UO2)2(OH)2+2 + 2H+ + log_k -5.626 + delta_h -36.04 kcal + 3UO2+2 + 5H2O = (UO2)3(OH)5+ + 5H+ + log_k -15.641 + delta_h -44.27 kcal + UO2+2 + CO3-2 = UO2CO3 + log_k 10.064 + delta_h 0.84 kcal + UO2+2 + 2CO3-2 = UO2(CO3)2-2 + log_k 16.977 + delta_h 3.48 kcal + UO2+2 + 3CO3-2 = UO2(CO3)3-4 + log_k 21.397 + delta_h -8.78 kcal + PHASES + Uraninite + UO2 + 4 H+ = U+4 + 2 H2O + log_k -3.490 + delta_h -18.630 kcal + END +----- +TITLE +----- + + Example 1.--Add uranium and speciate seawater. + +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979) + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Alkalinity 2.406e-03 2.406e-03 + Ca 1.066e-02 1.066e-02 + Cl 5.657e-01 5.657e-01 + Fe 3.711e-08 3.711e-08 + K 1.058e-02 1.058e-02 + Mg 5.507e-02 5.507e-02 + Mn 3.773e-09 3.773e-09 + N(-3) 1.724e-06 1.724e-06 + N(5) 4.847e-06 4.847e-06 + Na 4.854e-01 4.854e-01 + O(0) 4.376e-04 4.376e-04 Equilibrium with O2(g) + S(6) 2.926e-02 2.926e-02 + Si 7.382e-05 7.382e-05 + U 1.437e-08 1.437e-08 + +----------------------------Description of solution---------------------------- + + pH = 8.220 + pe = 8.451 + Specific Conductance (µS/cm, 25°C) = 52630 + Density (g/cm³) = 1.02323 + Volume (L) = 1.01282 + Activity of water = 0.981 + Ionic strength (mol/kgw) = 6.747e-01 + Mass of water (kg) = 1.000e+00 + Total carbon (mol/kg) = 2.182e-03 + Total CO2 (mol/kg) = 2.182e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 7.936e-04 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 + Iterations = 7 + Total H = 1.110147e+02 + Total O = 5.563054e+01 + +---------------------------------Redox couples--------------------------------- + + Redox couple pe Eh (volts) + + N(-3)/N(5) 4.6750 0.2766 + O(-2)/O(0) 12.4062 0.7339 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 2.705e-06 1.647e-06 -5.568 -5.783 -0.215 -2.63 + H+ 7.984e-09 6.026e-09 -8.098 -8.220 -0.122 0.00 + H2O 5.551e+01 9.806e-01 1.744 -0.009 0.000 18.07 +C(4) 2.182e-03 + HCO3- 1.485e-03 1.003e-03 -2.828 -2.999 -0.171 26.98 + MgHCO3+ 2.560e-04 1.610e-04 -3.592 -3.793 -0.201 5.82 + NaHCO3 1.658e-04 1.936e-04 -3.781 -3.713 0.067 1.80 + MgCO3 8.747e-05 1.022e-04 -4.058 -3.991 0.067 -17.09 + NaCO3- 6.682e-05 4.990e-05 -4.175 -4.302 -0.127 2.88 + CaHCO3+ 4.453e-05 3.081e-05 -4.351 -4.511 -0.160 9.96 + CO3-2 3.752e-05 7.803e-06 -4.426 -5.108 -0.682 -1.97 + CaCO3 2.703e-05 3.158e-05 -4.568 -4.501 0.067 -14.60 + CO2 1.186e-05 1.385e-05 -4.926 -4.858 0.067 34.43 + UO2(CO3)3-4 1.252e-08 1.173e-10 -7.902 -9.931 -2.028 (0) + UO2(CO3)2-2 1.837e-09 5.716e-10 -8.736 -9.243 -0.507 (0) + MnCO3 2.550e-10 2.979e-10 -9.593 -9.526 0.067 (0) + MnHCO3+ 6.475e-11 4.294e-11 -10.189 -10.367 -0.178 (0) + UO2CO3 7.662e-12 8.950e-12 -11.116 -11.048 0.067 (0) + (CO2)2 3.015e-12 3.522e-12 -11.521 -11.453 0.067 68.87 + FeCO3 1.796e-20 2.098e-20 -19.746 -19.678 0.067 (0) + FeHCO3+ 1.505e-20 1.124e-20 -19.823 -19.949 -0.127 (0) +Ca 1.066e-02 + Ca+2 9.634e-03 2.409e-03 -2.016 -2.618 -0.602 -16.69 + CaSO4 9.548e-04 1.115e-03 -3.020 -2.953 0.067 7.50 + CaHCO3+ 4.453e-05 3.081e-05 -4.351 -4.511 -0.160 9.96 + CaCO3 2.703e-05 3.158e-05 -4.568 -4.501 0.067 -14.60 + CaOH+ 8.711e-08 6.505e-08 -7.060 -7.187 -0.127 (0) + CaHSO4+ 5.915e-11 4.418e-11 -10.228 -10.355 -0.127 (0) +Cl 5.657e-01 + Cl- 5.657e-01 3.568e-01 -0.247 -0.448 -0.200 18.79 + MnCl+ 1.053e-09 6.985e-10 -8.977 -9.156 -0.178 -2.79 + MnCl2 9.314e-11 1.088e-10 -10.031 -9.963 0.067 85.89 + MnCl3- 1.612e-11 1.069e-11 -10.793 -10.971 -0.178 45.79 + FeCl+2 1.519e-18 2.939e-19 -17.818 -18.532 -0.713 (0) + FeCl2+ 7.062e-19 4.684e-19 -18.151 -18.329 -0.178 (0) + FeCl+ 7.392e-20 5.521e-20 -19.131 -19.258 -0.127 (0) + FeCl3 1.431e-20 1.671e-20 -19.844 -19.777 0.067 (0) +Fe(2) 6.492e-19 + Fe+2 4.892e-19 1.121e-19 -18.311 -18.950 -0.640 -20.71 + FeCl+ 7.392e-20 5.521e-20 -19.131 -19.258 -0.127 (0) + FeSO4 4.443e-20 5.190e-20 -19.352 -19.285 0.067 18.97 + FeCO3 1.796e-20 2.098e-20 -19.746 -19.678 0.067 (0) + FeHCO3+ 1.505e-20 1.124e-20 -19.823 -19.949 -0.127 (0) + FeOH+ 8.698e-21 5.768e-21 -20.061 -20.239 -0.178 (0) + Fe(OH)2 6.840e-24 7.990e-24 -23.165 -23.097 0.067 (0) + Fe(OH)3- 7.284e-26 4.831e-26 -25.138 -25.316 -0.178 (0) + FeHSO4+ 2.753e-27 2.056e-27 -26.560 -26.687 -0.127 (0) +Fe(3) 3.711e-08 + Fe(OH)3 2.771e-08 3.237e-08 -7.557 -7.490 0.067 (0) + Fe(OH)4- 7.114e-09 4.804e-09 -8.148 -8.318 -0.171 (0) + Fe(OH)2+ 2.287e-09 1.544e-09 -8.641 -8.811 -0.171 (0) + FeOH+2 1.481e-13 2.866e-14 -12.829 -13.543 -0.713 (0) + FeCl+2 1.519e-18 2.939e-19 -17.818 -18.532 -0.713 (0) + FeSO4+ 1.174e-18 7.786e-19 -17.930 -18.109 -0.178 (0) + FeCl2+ 7.062e-19 4.684e-19 -18.151 -18.329 -0.178 (0) + Fe+3 3.432e-19 2.727e-20 -18.464 -19.564 -1.100 (0) + Fe(SO4)2- 5.939e-20 4.436e-20 -19.226 -19.353 -0.127 (0) + FeCl3 1.431e-20 1.671e-20 -19.844 -19.777 0.067 (0) + Fe2(OH)2+4 2.359e-24 2.210e-26 -23.627 -25.656 -2.028 (0) + FeHSO4+2 4.038e-26 1.256e-26 -25.394 -25.901 -0.507 (0) + Fe3(OH)4+5 1.053e-29 7.130e-33 -28.978 -32.147 -3.169 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -44.470 -44.402 0.067 28.61 +K 1.058e-02 + K+ 1.040e-02 6.483e-03 -1.983 -2.188 -0.205 9.66 + KSO4- 1.756e-04 1.186e-04 -3.755 -3.926 -0.171 34.85 +Mg 5.507e-02 + Mg+2 4.754e-02 1.372e-02 -1.323 -1.863 -0.540 -20.41 + MgSO4 7.170e-03 8.375e-03 -2.144 -2.077 0.067 5.84 + MgHCO3+ 2.560e-04 1.610e-04 -3.592 -3.793 -0.201 5.82 + MgCO3 8.747e-05 1.022e-04 -4.058 -3.991 0.067 -17.09 + MgOH+ 1.151e-05 8.107e-06 -4.939 -5.091 -0.152 (0) +Mn(2) 3.773e-09 + Mn+2 2.097e-09 4.806e-10 -8.678 -9.318 -0.640 -16.36 + MnCl+ 1.053e-09 6.985e-10 -8.977 -9.156 -0.178 -2.79 + MnCO3 2.550e-10 2.979e-10 -9.593 -9.526 0.067 (0) + MnSO4 1.905e-10 2.225e-10 -9.720 -9.653 0.067 22.54 + MnCl2 9.314e-11 1.088e-10 -10.031 -9.963 0.067 85.89 + MnHCO3+ 6.475e-11 4.294e-11 -10.189 -10.367 -0.178 (0) + MnCl3- 1.612e-11 1.069e-11 -10.793 -10.971 -0.178 45.79 + MnOH+ 3.031e-12 2.010e-12 -11.518 -11.697 -0.178 (0) + Mn(OH)3- 4.949e-20 3.282e-20 -19.305 -19.484 -0.178 (0) + Mn(NO3)2 1.325e-20 1.548e-20 -19.878 -19.810 0.067 41.04 +Mn(3) 5.279e-26 + Mn+3 5.279e-26 4.195e-27 -25.277 -26.377 -1.100 (0) +N(-3) 1.724e-06 + NH4+ 1.610e-06 9.048e-07 -5.793 -6.043 -0.250 18.44 + NH3 7.326e-08 8.557e-08 -7.135 -7.068 0.067 24.42 + NH4SO4- 4.064e-08 3.035e-08 -7.391 -7.518 -0.127 39.98 +N(5) 4.847e-06 + NO3- 4.847e-06 2.844e-06 -5.314 -5.546 -0.232 30.29 + Mn(NO3)2 1.325e-20 1.548e-20 -19.878 -19.810 0.067 41.04 +Na 4.854e-01 + Na+ 4.785e-01 3.434e-01 -0.320 -0.464 -0.144 -0.50 + NaSO4- 6.637e-03 4.482e-03 -2.178 -2.349 -0.171 21.21 + NaHCO3 1.658e-04 1.936e-04 -3.781 -3.713 0.067 1.80 + NaCO3- 6.682e-05 4.990e-05 -4.175 -4.302 -0.127 2.88 + NaOH 4.843e-17 5.657e-17 -16.315 -16.247 0.067 (0) +O(0) 4.376e-04 + O2 2.188e-04 2.556e-04 -3.660 -3.592 0.067 30.40 +S(6) 2.926e-02 + SO4-2 1.432e-02 2.604e-03 -1.844 -2.584 -0.740 17.49 + MgSO4 7.170e-03 8.375e-03 -2.144 -2.077 0.067 5.84 + NaSO4- 6.637e-03 4.482e-03 -2.178 -2.349 -0.171 21.21 + CaSO4 9.548e-04 1.115e-03 -3.020 -2.953 0.067 7.50 + KSO4- 1.756e-04 1.186e-04 -3.755 -3.926 -0.171 34.85 + NH4SO4- 4.064e-08 3.035e-08 -7.391 -7.518 -0.127 39.98 + HSO4- 2.042e-09 1.525e-09 -8.690 -8.817 -0.127 40.96 + MnSO4 1.905e-10 2.225e-10 -9.720 -9.653 0.067 22.54 + CaHSO4+ 5.915e-11 4.418e-11 -10.228 -10.355 -0.127 (0) + FeSO4+ 1.174e-18 7.786e-19 -17.930 -18.109 -0.178 (0) + Fe(SO4)2- 5.939e-20 4.436e-20 -19.226 -19.353 -0.127 (0) + FeSO4 4.443e-20 5.190e-20 -19.352 -19.285 0.067 18.97 + FeHSO4+2 4.038e-26 1.256e-26 -25.394 -25.901 -0.507 (0) + FeHSO4+ 2.753e-27 2.056e-27 -26.560 -26.687 -0.127 (0) +Si 7.382e-05 + H4SiO4 7.061e-05 8.248e-05 -4.151 -4.084 0.067 52.08 + H3SiO4- 3.210e-06 2.018e-06 -5.494 -5.695 -0.201 28.72 + H2SiO4-2 1.096e-10 2.279e-11 -9.960 -10.642 -0.682 (0) +U(4) 1.088e-21 + U(OH)5- 1.088e-21 8.128e-22 -20.963 -21.090 -0.127 (0) + U(OH)4 1.738e-25 2.030e-25 -24.760 -24.692 0.067 (0) + U+4 0.000e+00 0.000e+00 -46.972 -49.000 -2.028 (0) +U(5) 1.707e-18 + UO2+ 1.707e-18 1.275e-18 -17.768 -17.894 -0.127 (0) +U(6) 1.437e-08 + UO2(CO3)3-4 1.252e-08 1.173e-10 -7.902 -9.931 -2.028 (0) + UO2(CO3)2-2 1.837e-09 5.716e-10 -8.736 -9.243 -0.507 (0) + UO2CO3 7.662e-12 8.950e-12 -11.116 -11.048 0.067 (0) + UO2OH+ 3.563e-14 2.661e-14 -13.448 -13.575 -0.127 (0) + UO2+2 3.182e-16 9.898e-17 -15.497 -16.004 -0.507 (0) + (UO2)2(OH)2+2 1.973e-21 6.139e-22 -20.705 -21.212 -0.507 (0) + (UO2)3(OH)5+ 3.387e-23 2.530e-23 -22.470 -22.597 -0.127 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Anhydrite -0.93 -5.20 -4.28 CaSO4 + Aragonite 0.61 -7.73 -8.34 CaCO3 + Calcite 0.75 -7.73 -8.48 CaCO3 + Chalcedony -0.52 -4.07 -3.55 SiO2 + Chrysotile 3.36 35.56 32.20 Mg3Si2O5(OH)4 + CO2(g) -3.39 -4.86 -1.47 CO2 + Dolomite 2.39 -14.70 -17.09 CaMg(CO3)2 + Fe(OH)3(a) 0.18 5.07 4.89 Fe(OH)3 + Goethite 6.08 5.08 -1.00 FeOOH + Gypsum -0.64 -5.22 -4.58 CaSO4:2H2O + H2(g) -41.30 -44.40 -3.10 H2 + H2O(g) -1.51 -0.01 1.50 H2O + Halite -2.48 -0.91 1.57 NaCl + Hausmannite 1.55 62.58 61.03 Mn3O4 + Hematite 14.17 10.17 -4.01 Fe2O3 + Jarosite-K -7.57 -16.78 -9.21 KFe3(SO4)2(OH)6 + Manganite 2.39 27.73 25.34 MnOOH + Melanterite -19.39 -21.59 -2.21 FeSO4:7H2O + NH3(g) -8.86 -7.07 1.80 NH3 + O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000 + Pyrochroite -8.10 7.10 15.20 Mn(OH)2 + Pyrolusite 6.97 48.35 41.38 MnO2:H2O + Quartz -0.09 -4.07 -3.98 SiO2 + Rhodochrosite -3.30 -14.43 -11.13 MnCO3 + Sepiolite 1.15 16.91 15.76 Mg2Si3O7.5OH:3H2O + Sepiolite(d) -1.75 16.91 18.66 Mg2Si3O7.5OH:3H2O + Siderite -13.17 -24.06 -10.89 FeCO3 + SiO2(a) -1.35 -4.07 -2.71 SiO2 + Sylvite -3.54 -2.64 0.90 KCl + Talc 6.03 27.43 21.40 Mg3Si4O10(OH)2 + Uraninite -12.65 -16.14 -3.49 UO2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + +------------------------------- +End of Run after 0.015 Seconds. +------------------------------- + diff --git a/phreeqc3-examples/ex10 b/phreeqc3-examples/ex10 new file mode 100644 index 00000000..e75079c2 --- /dev/null +++ b/phreeqc3-examples/ex10 @@ -0,0 +1,125 @@ +TITLE Example 10.--Solid solution of strontianite and aragonite. +PHASES + Strontianite + SrCO3 = CO3-2 + Sr+2 + log_k -9.271 + Aragonite + CaCO3 = CO3-2 + Ca+2 + log_k -8.336 +END +SOLID_SOLUTIONS 1 + Ca(x)Sr(1-x)CO3 + -comp1 Aragonite 0 + -comp2 Strontianite 0 + -Gugg_nondim 3.43 -1.82 +END +SOLUTION 1 + -units mmol/kgw + pH 5.93 charge + Ca 3.932 + C 7.864 +EQUILIBRIUM_PHASES 1 + CO2(g) -0.01265 10 + Aragonite +SAVE solution 1 +END +# +# Total of 0.00001 to 0.005 moles of SrCO3 added +# +USE solution 1 +USE solid_solution 1 +REACTION 1 + SrCO3 1.0 + .005 in 500 steps +PRINT + -reset false + -echo true + -user_print true +USER_PRINT +-start + 10 sum = (S_S("Strontianite") + S_S("Aragonite")) + 20 if sum = 0 THEN GOTO 110 + 30 xb = S_S("Strontianite")/sum + 40 xc = S_S("Aragonite")/sum + 50 PRINT "Simulation number: ", SIM_NO + 60 PRINT "Reaction step number: ", STEP_NO + 70 PRINT "SrCO3 added: ", RXN + 80 PRINT "Log Sigma pi: ", LOG10 (ACT("CO3-2") * (ACT("Ca+2") + ACT("Sr+2"))) + 90 PRINT "XAragonite: ", xc + 100 PRINT "XStrontianite: ", xb + 110 PRINT "XCa: ", TOT("Ca")/(TOT("Ca") + TOT("Sr")) + 120 PRINT "XSr: ", TOT("Sr")/(TOT("Ca") + TOT("Sr")) + 130 PRINT "Misc 1: ", MISC1("Ca(x)Sr(1-x)CO3") + 140 PRINT "Misc 2: ", MISC2("Ca(x)Sr(1-x)CO3") +-end +SELECTED_OUTPUT + -file ex10.sel + -reset false + -reaction true +USER_PUNCH +-head lg_SigmaPi X_Arag X_Stront X_Ca_aq X_Sr_aq mol_Misc1 mol_Misc2 \ + mol_Arag mol_Stront +-start + 10 sum = (S_S("Strontianite") + S_S("Aragonite")) + 20 if sum = 0 THEN GOTO 60 + 30 xb = S_S("Strontianite")/(S_S("Strontianite") + S_S("Aragonite")) + 40 xc = S_S("Aragonite")/(S_S("Strontianite") + S_S("Aragonite")) + 50 REM Sigma Pi + 60 PUNCH LOG10(ACT("CO3-2") * (ACT("Ca+2") + ACT("Sr+2"))) + 70 PUNCH xc # Mole fraction aragonite + 80 PUNCH xb # Mole fraction strontianite + 90 PUNCH TOT("Ca")/(TOT("Ca") + TOT("Sr")) # Mole aqueous calcium + 100 PUNCH TOT("Sr")/(TOT("Ca") + TOT("Sr")) # Mole aqueous strontium + 110 x1 = MISC1("Ca(x)Sr(1-x)CO3") + 120 x2 = MISC2("Ca(x)Sr(1-x)CO3") + 130 if (xb < x1 OR xb > x2) THEN GOTO 250 + 140 nc = S_S("Aragonite") + 150 nb = S_S("Strontianite") + 160 mol2 = ((x1 - 1)/x1)*nb + nc + 170 mol2 = mol2 / ( ((x1 -1)/x1)*x2 + (1 - x2)) + 180 mol1 = (nb - mol2*x2)/x1 + 190 REM # Moles of misc. end members if in gap + 200 PUNCH mol1 + 210 PUNCH mol2 + 220 GOTO 300 + 250 REM # Moles of misc. end members if not in gap + 260 PUNCH 1e-10 + 270 PUNCH 1e-10 + 300 PUNCH S_S("Aragonite") # Moles aragonite + 310 PUNCH S_S("Strontianite") # Moles Strontianite +-end +USER_GRAPH Example 10 + -headings x_Aragonite x_Srontianite + -chart_title "Aragonite-Strontianite Solid Solution" + -axis_titles "Log(SrCO3 added, in moles)" "Log(Mole fraction of component)" + -axis_scale x_axis -5 1 1 1 + -axis_scale y_axis -5 0.1 1 1 + -connect_simulations true + -start + 10 sum = (S_S("Strontianite") + S_S("Aragonite")) + 20 IF sum = 0 THEN GOTO 70 + 30 xb = S_S("Strontianite")/ sum + 40 xc = S_S("Aragonite")/ sum + 50 PLOT_XY LOG10(RXN), LOG10(xc), line_w = 2, symbol_size = 0 + 60 PLOT_XY LOG10(RXN), LOG10(xb), line_w = 2, symbol_size = 0 + 70 rem + -end +END +# +# Total of 0.005 to 0.1 moles of SrCO3 added +# +USE solution 1 +USE solid_solution 1 +REACTION 1 + SrCO3 1.0 + .1 in 20 steps +END +# +# Total of 0.1 to 10 moles of SrCO3 added +# +USE solution 1 +USE solid_solution 1 +REACTION 1 + SrCO3 1.0 + 10.0 in 100 steps +END \ No newline at end of file diff --git a/phreeqc3-examples/ex10.out b/phreeqc3-examples/ex10.out new file mode 100644 index 00000000..bbd3cb42 --- /dev/null +++ b/phreeqc3-examples/ex10.out @@ -0,0 +1,8424 @@ + Input file: ../examples/ex10 + Output file: ex10.out +Database file: ../database/phreeqc.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Example 10.--Solid solution of strontianite and aragonite. + PHASES + Strontianite + SrCO3 = CO3-2 + Sr+2 + log_k -9.271 + Aragonite + CaCO3 = CO3-2 + Ca+2 + log_k -8.336 + END +----- +TITLE +----- + + Example 10.--Solid solution of strontianite and aragonite. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + + SOLID_SOLUTIONS 1 + Ca(x)Sr(1-x)CO3 + comp1 Aragonite 0 + comp2 Strontianite 0 + gugg_nondimensional 3.43 -1.82 + END +--------------------------------------------- +Description of Solid Solution Ca(x)Sr(1-x)CO3 +--------------------------------------------- + + Temperature: 298.15 kelvin + A0 (dimensionless): 3.43 + A1 (dimensionless): -1.82 + A0 (kJ/mol): 8.50307 + A1 (kJ/mol): -4.51183 + + Critical mole-fraction of component 2: 0.297625 + Critical temperature: 703.036 kelvin + +(The critical temperature calculation assumes that the Guggenheim model +defined at 298.15 kelvin is valid at the critical temperature.) + + + Spinodal-gap mole fractions, component 2: 0.0654427 0.619798 + Miscibility-gap fractions, component 2: 0.0048032 0.857863 + + Eutectic Point Calculations + + Aqueous activity ratio (comp2/comp1): 0.0981043 + Log aqueous activity ratio (comp2/comp1): -1.00831 + Aqueous activity fraction of component 2: 0.0893397 + Log IAP (component 2): -9.34631 + Log IAP (component 1): -8.338 + Log Sum Pi: -8.29736 + +Local minimum in the solidus curve coresponding to a maximum +in the minimum stoichiometric saturation curve. + + Solid mole fraction of component 2: 0.198353 + Log IAP (component 2): -8.91133 + Log IAP (component 1): -8.30479 + Log Sum Pi: -8.20877 +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 3. +------------------------------------ + + SOLUTION 1 + units mmol/kgw + pH 5.93 charge + Ca 3.932 + C 7.864 + EQUILIBRIUM_PHASES 1 + CO2(g) -0.01265 10 + Aragonite + SAVE solution 1 + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 7.864e-03 7.864e-03 + Ca 3.932e-03 3.932e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.969 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 661 + Density (g/cm³) = 0.99755 + Volume (L) = 1.00309 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.105e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 7.864e-03 + Total CO2 (mol/kg) = 7.864e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = -5.416e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 8 + Total H = 1.110200e+02 + Total O = 5.552965e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.051e-06 9.415e-07 -5.978 -6.026 -0.048 -4.03 + H+ 1.181e-08 1.075e-08 -7.928 -7.969 -0.041 0.00 + H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -75.157 -75.156 0.001 35.46 +C(4) 7.864e-03 + HCO3- 7.326e-03 6.602e-03 -2.135 -2.180 -0.045 24.78 + CaHCO3+ 2.211e-04 1.996e-04 -3.655 -3.700 -0.044 9.73 + CO2 1.592e-04 1.596e-04 -3.798 -3.797 0.001 34.43 + CaCO3 1.144e-04 1.147e-04 -3.942 -3.940 0.001 -14.60 + CO3-2 4.368e-05 2.880e-05 -4.360 -4.541 -0.181 -4.99 + (CO2)2 4.661e-10 4.673e-10 -9.331 -9.330 0.001 68.87 +Ca 3.932e-03 + Ca+2 3.596e-03 2.370e-03 -2.444 -2.625 -0.181 -17.91 + CaHCO3+ 2.211e-04 1.996e-04 -3.655 -3.700 -0.044 9.73 + CaCO3 1.144e-04 1.147e-04 -3.942 -3.940 0.001 -14.60 + CaOH+ 4.076e-08 3.659e-08 -7.390 -7.437 -0.047 (0) +H(0) 1.631e-27 + H2 8.157e-28 8.178e-28 -27.088 -27.087 0.001 28.61 +O(0) 1.243e-38 + O2 6.214e-39 6.230e-39 -38.207 -38.205 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Aragonite 1.17 -7.17 -8.34 CaCO3 + Calcite 1.31 -7.17 -8.48 CaCO3 + CH4(g) -72.35 -75.16 -2.80 CH4 + CO2(g) -2.33 -3.80 -1.47 CO2 + H2(g) -23.99 -27.09 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + O2(g) -35.31 -38.21 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Aragonite 0.00 -8.34 -8.34 1.000e+01 9.993e+00 -6.582e-03 +CO2(g) -0.01 -1.48 -1.47 1.000e+01 9.961e+00 -3.926e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.372e-02 5.371e-02 + Ca 1.051e-02 1.051e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.064 Charge balance + pe = 11.924 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 1646 + Density (g/cm³) = 0.99872 + Volume (L) = 1.00431 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 2.901e-02 + Mass of water (kg) = 9.999e-01 + Total alkalinity (eq/kg) = 2.103e-02 + Total CO2 (mol/kg) = 5.372e-02 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.622e-12 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 10 + Total H = 1.110200e+02 + Total O = 5.562792e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 9.847e-07 8.621e-07 -6.007 -6.064 -0.058 0.00 + OH- 1.386e-08 1.173e-08 -7.858 -7.931 -0.073 -3.95 + H2O 5.551e+01 9.989e-01 1.744 -0.000 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -121.005 -121.002 0.003 35.46 +C(4) 5.372e-02 + CO2 3.265e-02 3.287e-02 -1.486 -1.483 0.003 34.43 + HCO3- 1.976e-02 1.694e-02 -1.704 -1.771 -0.067 24.88 + CaHCO3+ 1.257e-03 1.082e-03 -2.901 -2.966 -0.065 9.77 + (CO2)2 1.970e-05 1.984e-05 -4.705 -4.703 0.003 68.87 + CaCO3 7.698e-06 7.750e-06 -5.114 -5.111 0.003 -14.60 + CO3-2 1.704e-06 9.217e-07 -5.769 -6.035 -0.267 -4.74 +Ca 1.051e-02 + Ca+2 9.251e-03 5.005e-03 -2.034 -2.301 -0.267 -17.74 + CaHCO3+ 1.257e-03 1.082e-03 -2.901 -2.966 -0.065 9.77 + CaCO3 7.698e-06 7.750e-06 -5.114 -5.111 0.003 -14.60 + CaOH+ 1.130e-09 9.625e-10 -8.947 -9.017 -0.070 (0) +H(0) 1.481e-39 + H2 7.406e-40 7.455e-40 -39.130 -39.128 0.003 28.61 +O(0) 1.487e-14 + O2 7.435e-15 7.484e-15 -14.129 -14.126 0.003 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Aragonite 0.00 -8.34 -8.34 CaCO3 + Calcite 0.14 -8.34 -8.48 CaCO3 + CH4(g) -118.20 -121.00 -2.80 CH4 + CO2(g) -0.01 -1.48 -1.47 CO2 Pressure 1.0 atm, phi 0.995 + H2(g) -36.03 -39.13 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + O2(g) -11.23 -14.13 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 4. +------------------------------------ + + USE solution 1 + USE solid_solution 1 + REACTION 1 + SrCO3 1.0 + .005 in 500 steps + PRINT + reset false + user_print true + USER_PRINT + start + 10 sum = (S_S("Strontianite") + S_S("Aragonite")) + 20 if sum = 0 THEN GOTO 110 + 30 xb = S_S("Strontianite")/sum + 40 xc = S_S("Aragonite")/sum + 50 PRINT "Simulation number: ", SIM_NO + 60 PRINT "Reaction step number: ", STEP_NO + 70 PRINT "SrCO3 added: ", RXN + 80 PRINT "Log Sigma pi: ", LOG10 (ACT("CO3-2") * (ACT("Ca+2") + ACT("Sr+2"))) + 90 PRINT "XAragonite: ", xc + 100 PRINT "XStrontianite: ", xb + 110 PRINT "XCa: ", TOT("Ca")/(TOT("Ca") + TOT("Sr")) + 120 PRINT "XSr: ", TOT("Sr")/(TOT("Ca") + TOT("Sr")) + 130 PRINT "Misc 1: ", MISC1("Ca(x)Sr(1-x)CO3") + 140 PRINT "Misc 2: ", MISC2("Ca(x)Sr(1-x)CO3") + end + SELECTED_OUTPUT + file ex10.sel + reset false + reaction true + USER_PUNCH + heading lg_SigmaPi X_Arag X_Stront X_Ca_aq X_Sr_aq mol_Misc1 mol_Misc2 mol_Arag mol_Stront + start + 10 sum = (S_S("Strontianite") + S_S("Aragonite")) + 20 if sum = 0 THEN GOTO 60 + 30 xb = S_S("Strontianite")/(S_S("Strontianite") + S_S("Aragonite")) + 40 xc = S_S("Aragonite")/(S_S("Strontianite") + S_S("Aragonite")) + 50 REM Sigma Pi + 60 PUNCH LOG10(ACT("CO3-2") * (ACT("Ca+2") + ACT("Sr+2"))) + 70 PUNCH xc # Mole fraction aragonite + 80 PUNCH xb # Mole fraction strontianite + 90 PUNCH TOT("Ca")/(TOT("Ca") + TOT("Sr")) # Mole aqueous calcium + 100 PUNCH TOT("Sr")/(TOT("Ca") + TOT("Sr")) # Mole aqueous strontium + 110 x1 = MISC1("Ca(x)Sr(1-x)CO3") + 120 x2 = MISC2("Ca(x)Sr(1-x)CO3") + 130 if (xb < x1 OR xb > x2) THEN GOTO 250 + 140 nc = S_S("Aragonite") + 150 nb = S_S("Strontianite") + 160 mol2 = ((x1 - 1)/x1)*nb + nc + 170 mol2 = mol2 / ( ((x1 -1)/x1)*x2 + (1 - x2)) + 180 mol1 = (nb - mol2*x2)/x1 + 190 REM # Moles of misc. end members if in gap + 200 PUNCH mol1 + 210 PUNCH mol2 + 220 GOTO 300 + 250 REM # Moles of misc. end members if not in gap + 260 PUNCH 1e-10 + 270 PUNCH 1e-10 + 300 PUNCH S_S("Aragonite") # Moles aragonite + 310 PUNCH S_S("Strontianite") # Moles Strontianite + end + USER_GRAPH Example 10 + -headings x_Aragonite x_Srontianite + -chart_title "Aragonite-Strontianite Solid Solution" + -axis_titles "Log(SrCO3 added, in moles)" "Log(Mole fraction of component)" + -axis_scale x_axis -5 1 1 1 + -axis_scale y_axis -5 0.1 1 1 + -connect_simulations true + -start + 10 sum = (S_S("Strontianite") + S_S("Aragonite")) + 20 IF sum = 0 THEN GOTO 70 + 30 xb = S_S("Strontianite")/ sum + 40 xc = S_S("Aragonite")/ sum + 50 PLOT_XY LOG10(RXN), LOG10(xc), line_w = 2, symbol_size = 0 + 60 PLOT_XY LOG10(RXN), LOG10(xb), line_w = 2, symbol_size = 0 + 70 rem + -end + END +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 1 +SrCO3 added: 1.0000e-05 +Log Sigma pi: -8.3356e+00 +XAragonite: 9.9996e-01 +XStrontianite: 4.2174e-05 +XCa: 9.9905e-01 +XSr: 9.5080e-04 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 2 +SrCO3 added: 2.0000e-05 +Log Sigma pi: -8.3352e+00 +XAragonite: 9.9992e-01 +XStrontianite: 8.4457e-05 +XCa: 9.9810e-01 +XSr: 1.9009e-03 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 3 +SrCO3 added: 3.0000e-05 +Log Sigma pi: -8.3348e+00 +XAragonite: 9.9987e-01 +XStrontianite: 1.2685e-04 +XCa: 9.9715e-01 +XSr: 2.8504e-03 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 4 +SrCO3 added: 4.0000e-05 +Log Sigma pi: -8.3345e+00 +XAragonite: 9.9983e-01 +XStrontianite: 1.6935e-04 +XCa: 9.9620e-01 +XSr: 3.7992e-03 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 5 +SrCO3 added: 5.0000e-05 +Log Sigma pi: -8.3341e+00 +XAragonite: 9.9979e-01 +XStrontianite: 2.1197e-04 +XCa: 9.9525e-01 +XSr: 4.7472e-03 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 6 +SrCO3 added: 6.0000e-05 +Log Sigma pi: -8.3337e+00 +XAragonite: 9.9975e-01 +XStrontianite: 2.5470e-04 +XCa: 9.9431e-01 +XSr: 5.6947e-03 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 7 +SrCO3 added: 7.0000e-05 +Log Sigma pi: -8.3333e+00 +XAragonite: 9.9970e-01 +XStrontianite: 2.9754e-04 +XCa: 9.9336e-01 +XSr: 6.6414e-03 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 8 +SrCO3 added: 8.0000e-05 +Log Sigma pi: -8.3329e+00 +XAragonite: 9.9966e-01 +XStrontianite: 3.4049e-04 +XCa: 9.9241e-01 +XSr: 7.5875e-03 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 9 +SrCO3 added: 9.0000e-05 +Log Sigma pi: -8.3325e+00 +XAragonite: 9.9962e-01 +XStrontianite: 3.8355e-04 +XCa: 9.9147e-01 +XSr: 8.5329e-03 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 10 +SrCO3 added: 1.0000e-04 +Log Sigma pi: -8.3321e+00 +XAragonite: 9.9957e-01 +XStrontianite: 4.2673e-04 +XCa: 9.9052e-01 +XSr: 9.4776e-03 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 11 +SrCO3 added: 1.1000e-04 +Log Sigma pi: -8.3317e+00 +XAragonite: 9.9953e-01 +XStrontianite: 4.7002e-04 +XCa: 9.8958e-01 +XSr: 1.0422e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 12 +SrCO3 added: 1.2000e-04 +Log Sigma pi: -8.3314e+00 +XAragonite: 9.9949e-01 +XStrontianite: 5.1343e-04 +XCa: 9.8864e-01 +XSr: 1.1365e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 13 +SrCO3 added: 1.3000e-04 +Log Sigma pi: -8.3310e+00 +XAragonite: 9.9944e-01 +XStrontianite: 5.5695e-04 +XCa: 9.8769e-01 +XSr: 1.2308e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 14 +SrCO3 added: 1.4000e-04 +Log Sigma pi: -8.3306e+00 +XAragonite: 9.9940e-01 +XStrontianite: 6.0059e-04 +XCa: 9.8675e-01 +XSr: 1.3250e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 15 +SrCO3 added: 1.5000e-04 +Log Sigma pi: -8.3302e+00 +XAragonite: 9.9936e-01 +XStrontianite: 6.4434e-04 +XCa: 9.8581e-01 +XSr: 1.4191e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 16 +SrCO3 added: 1.6000e-04 +Log Sigma pi: -8.3298e+00 +XAragonite: 9.9931e-01 +XStrontianite: 6.8821e-04 +XCa: 9.8487e-01 +XSr: 1.5132e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 17 +SrCO3 added: 1.7000e-04 +Log Sigma pi: -8.3294e+00 +XAragonite: 9.9927e-01 +XStrontianite: 7.3220e-04 +XCa: 9.8393e-01 +XSr: 1.6072e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 18 +SrCO3 added: 1.8000e-04 +Log Sigma pi: -8.3290e+00 +XAragonite: 9.9922e-01 +XStrontianite: 7.7630e-04 +XCa: 9.8299e-01 +XSr: 1.7011e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 19 +SrCO3 added: 1.9000e-04 +Log Sigma pi: -8.3286e+00 +XAragonite: 9.9918e-01 +XStrontianite: 8.2052e-04 +XCa: 9.8205e-01 +XSr: 1.7949e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 20 +SrCO3 added: 2.0000e-04 +Log Sigma pi: -8.3283e+00 +XAragonite: 9.9914e-01 +XStrontianite: 8.6486e-04 +XCa: 9.8111e-01 +XSr: 1.8887e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 21 +SrCO3 added: 2.1000e-04 +Log Sigma pi: -8.3279e+00 +XAragonite: 9.9909e-01 +XStrontianite: 9.0932e-04 +XCa: 9.8018e-01 +XSr: 1.9825e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 22 +SrCO3 added: 2.2000e-04 +Log Sigma pi: -8.3275e+00 +XAragonite: 9.9905e-01 +XStrontianite: 9.5390e-04 +XCa: 9.7924e-01 +XSr: 2.0761e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 23 +SrCO3 added: 2.3000e-04 +Log Sigma pi: -8.3271e+00 +XAragonite: 9.9900e-01 +XStrontianite: 9.9860e-04 +XCa: 9.7830e-01 +XSr: 2.1697e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 24 +SrCO3 added: 2.4000e-04 +Log Sigma pi: -8.3267e+00 +XAragonite: 9.9896e-01 +XStrontianite: 1.0434e-03 +XCa: 9.7737e-01 +XSr: 2.2632e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 25 +SrCO3 added: 2.5000e-04 +Log Sigma pi: -8.3263e+00 +XAragonite: 9.9891e-01 +XStrontianite: 1.0884e-03 +XCa: 9.7643e-01 +XSr: 2.3567e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 26 +SrCO3 added: 2.6000e-04 +Log Sigma pi: -8.3259e+00 +XAragonite: 9.9887e-01 +XStrontianite: 1.1334e-03 +XCa: 9.7550e-01 +XSr: 2.4501e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 27 +SrCO3 added: 2.7000e-04 +Log Sigma pi: -8.3255e+00 +XAragonite: 9.9882e-01 +XStrontianite: 1.1786e-03 +XCa: 9.7457e-01 +XSr: 2.5434e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 28 +SrCO3 added: 2.8000e-04 +Log Sigma pi: -8.3252e+00 +XAragonite: 9.9878e-01 +XStrontianite: 1.2239e-03 +XCa: 9.7363e-01 +XSr: 2.6367e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 29 +SrCO3 added: 2.9000e-04 +Log Sigma pi: -8.3248e+00 +XAragonite: 9.9873e-01 +XStrontianite: 1.2693e-03 +XCa: 9.7270e-01 +XSr: 2.7298e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 30 +SrCO3 added: 3.0000e-04 +Log Sigma pi: -8.3244e+00 +XAragonite: 9.9869e-01 +XStrontianite: 1.3149e-03 +XCa: 9.7177e-01 +XSr: 2.8230e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 31 +SrCO3 added: 3.1000e-04 +Log Sigma pi: -8.3240e+00 +XAragonite: 9.9864e-01 +XStrontianite: 1.3606e-03 +XCa: 9.7084e-01 +XSr: 2.9160e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 32 +SrCO3 added: 3.2000e-04 +Log Sigma pi: -8.3236e+00 +XAragonite: 9.9859e-01 +XStrontianite: 1.4064e-03 +XCa: 9.6991e-01 +XSr: 3.0090e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 33 +SrCO3 added: 3.3000e-04 +Log Sigma pi: -8.3232e+00 +XAragonite: 9.9855e-01 +XStrontianite: 1.4523e-03 +XCa: 9.6898e-01 +XSr: 3.1019e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 34 +SrCO3 added: 3.4000e-04 +Log Sigma pi: -8.3228e+00 +XAragonite: 9.9850e-01 +XStrontianite: 1.4984e-03 +XCa: 9.6805e-01 +XSr: 3.1948e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 35 +SrCO3 added: 3.5000e-04 +Log Sigma pi: -8.3224e+00 +XAragonite: 9.9846e-01 +XStrontianite: 1.5445e-03 +XCa: 9.6712e-01 +XSr: 3.2875e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 36 +SrCO3 added: 3.6000e-04 +Log Sigma pi: -8.3220e+00 +XAragonite: 9.9841e-01 +XStrontianite: 1.5908e-03 +XCa: 9.6620e-01 +XSr: 3.3803e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 37 +SrCO3 added: 3.7000e-04 +Log Sigma pi: -8.3217e+00 +XAragonite: 9.9836e-01 +XStrontianite: 1.6373e-03 +XCa: 9.6527e-01 +XSr: 3.4729e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 38 +SrCO3 added: 3.8000e-04 +Log Sigma pi: -8.3213e+00 +XAragonite: 9.9832e-01 +XStrontianite: 1.6838e-03 +XCa: 9.6435e-01 +XSr: 3.5655e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 39 +SrCO3 added: 3.9000e-04 +Log Sigma pi: -8.3209e+00 +XAragonite: 9.9827e-01 +XStrontianite: 1.7305e-03 +XCa: 9.6342e-01 +XSr: 3.6580e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 40 +SrCO3 added: 4.0000e-04 +Log Sigma pi: -8.3205e+00 +XAragonite: 9.9822e-01 +XStrontianite: 1.7774e-03 +XCa: 9.6250e-01 +XSr: 3.7504e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 41 +SrCO3 added: 4.1000e-04 +Log Sigma pi: -8.3201e+00 +XAragonite: 9.9818e-01 +XStrontianite: 1.8243e-03 +XCa: 9.6157e-01 +XSr: 3.8428e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 42 +SrCO3 added: 4.2000e-04 +Log Sigma pi: -8.3197e+00 +XAragonite: 9.9813e-01 +XStrontianite: 1.8714e-03 +XCa: 9.6065e-01 +XSr: 3.9351e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 43 +SrCO3 added: 4.3000e-04 +Log Sigma pi: -8.3193e+00 +XAragonite: 9.9808e-01 +XStrontianite: 1.9186e-03 +XCa: 9.5973e-01 +XSr: 4.0273e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 44 +SrCO3 added: 4.4000e-04 +Log Sigma pi: -8.3189e+00 +XAragonite: 9.9803e-01 +XStrontianite: 1.9660e-03 +XCa: 9.5880e-01 +XSr: 4.1195e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 45 +SrCO3 added: 4.5000e-04 +Log Sigma pi: -8.3185e+00 +XAragonite: 9.9799e-01 +XStrontianite: 2.0134e-03 +XCa: 9.5788e-01 +XSr: 4.2116e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 46 +SrCO3 added: 4.6000e-04 +Log Sigma pi: -8.3182e+00 +XAragonite: 9.9794e-01 +XStrontianite: 2.0610e-03 +XCa: 9.5696e-01 +XSr: 4.3037e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 47 +SrCO3 added: 4.7000e-04 +Log Sigma pi: -8.3178e+00 +XAragonite: 9.9789e-01 +XStrontianite: 2.1088e-03 +XCa: 9.5604e-01 +XSr: 4.3956e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 48 +SrCO3 added: 4.8000e-04 +Log Sigma pi: -8.3174e+00 +XAragonite: 9.9784e-01 +XStrontianite: 2.1567e-03 +XCa: 9.5512e-01 +XSr: 4.4875e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 49 +SrCO3 added: 4.9000e-04 +Log Sigma pi: -8.3170e+00 +XAragonite: 9.9780e-01 +XStrontianite: 2.2047e-03 +XCa: 9.5421e-01 +XSr: 4.5794e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 50 +SrCO3 added: 5.0000e-04 +Log Sigma pi: -8.3166e+00 +XAragonite: 9.9775e-01 +XStrontianite: 2.2528e-03 +XCa: 9.5329e-01 +XSr: 4.6711e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 51 +SrCO3 added: 5.1000e-04 +Log Sigma pi: -8.3162e+00 +XAragonite: 9.9770e-01 +XStrontianite: 2.3011e-03 +XCa: 9.5237e-01 +XSr: 4.7628e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 52 +SrCO3 added: 5.2000e-04 +Log Sigma pi: -8.3158e+00 +XAragonite: 9.9765e-01 +XStrontianite: 2.3495e-03 +XCa: 9.5146e-01 +XSr: 4.8545e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 53 +SrCO3 added: 5.3000e-04 +Log Sigma pi: -8.3154e+00 +XAragonite: 9.9760e-01 +XStrontianite: 2.3981e-03 +XCa: 9.5054e-01 +XSr: 4.9460e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 54 +SrCO3 added: 5.4000e-04 +Log Sigma pi: -8.3150e+00 +XAragonite: 9.9755e-01 +XStrontianite: 2.4468e-03 +XCa: 9.4962e-01 +XSr: 5.0375e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 55 +SrCO3 added: 5.5000e-04 +Log Sigma pi: -8.3146e+00 +XAragonite: 9.9750e-01 +XStrontianite: 2.4956e-03 +XCa: 9.4871e-01 +XSr: 5.1289e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 56 +SrCO3 added: 5.6000e-04 +Log Sigma pi: -8.3143e+00 +XAragonite: 9.9746e-01 +XStrontianite: 2.5446e-03 +XCa: 9.4780e-01 +XSr: 5.2203e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 57 +SrCO3 added: 5.7000e-04 +Log Sigma pi: -8.3139e+00 +XAragonite: 9.9741e-01 +XStrontianite: 2.5937e-03 +XCa: 9.4688e-01 +XSr: 5.3116e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 58 +SrCO3 added: 5.8000e-04 +Log Sigma pi: -8.3135e+00 +XAragonite: 9.9736e-01 +XStrontianite: 2.6430e-03 +XCa: 9.4597e-01 +XSr: 5.4028e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + 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9.3417e-01 +XSr: 6.5826e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 72 +SrCO3 added: 7.2000e-04 +Log Sigma pi: -8.3080e+00 +XAragonite: 9.9665e-01 +XStrontianite: 3.3477e-03 +XCa: 9.3327e-01 +XSr: 6.6729e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 73 +SrCO3 added: 7.3000e-04 +Log Sigma pi: -8.3076e+00 +XAragonite: 9.9660e-01 +XStrontianite: 3.3991e-03 +XCa: 9.3237e-01 +XSr: 6.7631e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 74 +SrCO3 added: 7.4000e-04 +Log Sigma pi: -8.3072e+00 +XAragonite: 9.9655e-01 +XStrontianite: 3.4507e-03 +XCa: 9.3147e-01 +XSr: 6.8533e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 75 +SrCO3 added: 7.5000e-04 +Log Sigma pi: -8.3068e+00 +XAragonite: 9.9650e-01 +XStrontianite: 3.5025e-03 +XCa: 9.3057e-01 +XSr: 6.9434e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 76 +SrCO3 added: 7.6000e-04 +Log Sigma pi: -8.3064e+00 +XAragonite: 9.9645e-01 +XStrontianite: 3.5544e-03 +XCa: 9.2967e-01 +XSr: 7.0334e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 77 +SrCO3 added: 7.7000e-04 +Log Sigma pi: -8.3061e+00 +XAragonite: 9.9639e-01 +XStrontianite: 3.6065e-03 +XCa: 9.2877e-01 +XSr: 7.1233e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 78 +SrCO3 added: 7.8000e-04 +Log Sigma pi: -8.3057e+00 +XAragonite: 9.9634e-01 +XStrontianite: 3.6587e-03 +XCa: 9.2787e-01 +XSr: 7.2132e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 79 +SrCO3 added: 7.9000e-04 +Log Sigma pi: -8.3053e+00 +XAragonite: 9.9629e-01 +XStrontianite: 3.7110e-03 +XCa: 9.2697e-01 +XSr: 7.3030e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 80 +SrCO3 added: 8.0000e-04 +Log Sigma pi: -8.3049e+00 +XAragonite: 9.9624e-01 +XStrontianite: 3.7636e-03 +XCa: 9.2607e-01 +XSr: 7.3928e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 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9.1981e-01 +XSr: 8.0191e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 88 +SrCO3 added: 8.8000e-04 +Log Sigma pi: -8.3017e+00 +XAragonite: 9.9581e-01 +XStrontianite: 4.1895e-03 +XCa: 9.1892e-01 +XSr: 8.1083e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 89 +SrCO3 added: 8.9000e-04 +Log Sigma pi: -8.3014e+00 +XAragonite: 9.9576e-01 +XStrontianite: 4.2435e-03 +XCa: 9.1803e-01 +XSr: 8.1974e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 90 +SrCO3 added: 9.0000e-04 +Log Sigma pi: -8.3010e+00 +XAragonite: 9.9570e-01 +XStrontianite: 4.2976e-03 +XCa: 9.1714e-01 +XSr: 8.2865e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 91 +SrCO3 added: 9.1000e-04 +Log Sigma pi: -8.3006e+00 +XAragonite: 9.9565e-01 +XStrontianite: 4.3519e-03 +XCa: 9.1625e-01 +XSr: 8.3755e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 92 +SrCO3 added: 9.2000e-04 +Log Sigma pi: -8.3002e+00 +XAragonite: 9.9559e-01 +XStrontianite: 4.4064e-03 +XCa: 9.1536e-01 +XSr: 8.4644e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 93 +SrCO3 added: 9.3000e-04 +Log Sigma pi: -8.2998e+00 +XAragonite: 9.9554e-01 +XStrontianite: 4.4610e-03 +XCa: 9.1447e-01 +XSr: 8.5533e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 94 +SrCO3 added: 9.4000e-04 +Log Sigma pi: -8.2994e+00 +XAragonite: 9.9548e-01 +XStrontianite: 4.5158e-03 +XCa: 9.1358e-01 +XSr: 8.6421e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 95 +SrCO3 added: 9.5000e-04 +Log Sigma pi: -8.2990e+00 +XAragonite: 9.9543e-01 +XStrontianite: 4.5708e-03 +XCa: 9.1269e-01 +XSr: 8.7308e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 96 +SrCO3 added: 9.6000e-04 +Log Sigma pi: -8.2986e+00 +XAragonite: 9.9537e-01 +XStrontianite: 4.6259e-03 +XCa: 9.1181e-01 +XSr: 8.8195e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 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8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 107 +SrCO3 added: 1.0700e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 8.8727e-01 +XStrontianite: 1.1273e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 108 +SrCO3 added: 1.0800e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 8.7511e-01 +XStrontianite: 1.2489e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 109 +SrCO3 added: 1.0900e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 8.6328e-01 +XStrontianite: 1.3672e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 110 +SrCO3 added: 1.1000e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 8.5176e-01 +XStrontianite: 1.4824e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 111 +SrCO3 added: 1.1100e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 8.4055e-01 +XStrontianite: 1.5945e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 112 +SrCO3 added: 1.1200e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 8.2963e-01 +XStrontianite: 1.7037e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 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print----------------------------------- + +Simulation number: 4 +Reaction step number: 126 +SrCO3 added: 1.2600e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 7.0196e-01 +XStrontianite: 2.9804e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 127 +SrCO3 added: 1.2700e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 6.9433e-01 +XStrontianite: 3.0567e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 128 +SrCO3 added: 1.2800e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 6.8686e-01 +XStrontianite: 3.1314e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 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8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 139 +SrCO3 added: 1.3900e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 6.1419e-01 +XStrontianite: 3.8581e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 140 +SrCO3 added: 1.4000e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 6.0834e-01 +XStrontianite: 3.9166e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 141 +SrCO3 added: 1.4100e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 6.0260e-01 +XStrontianite: 3.9740e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 142 +SrCO3 added: 1.4200e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 5.9697e-01 +XStrontianite: 4.0303e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 143 +SrCO3 added: 1.4300e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 5.9144e-01 +XStrontianite: 4.0856e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 144 +SrCO3 added: 1.4400e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 5.8601e-01 +XStrontianite: 4.1399e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 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8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 155 +SrCO3 added: 1.5500e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 5.3228e-01 +XStrontianite: 4.6772e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 156 +SrCO3 added: 1.5600e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 5.2788e-01 +XStrontianite: 4.7212e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 157 +SrCO3 added: 1.5700e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 5.2355e-01 +XStrontianite: 4.7645e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 158 +SrCO3 added: 1.5800e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 5.1929e-01 +XStrontianite: 4.8071e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 159 +SrCO3 added: 1.5900e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 5.1511e-01 +XStrontianite: 4.8489e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 160 +SrCO3 added: 1.6000e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 5.1098e-01 +XStrontianite: 4.8902e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 161 +SrCO3 added: 1.6100e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 5.0693e-01 +XStrontianite: 4.9307e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 162 +SrCO3 added: 1.6200e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 5.0294e-01 +XStrontianite: 4.9706e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 163 +SrCO3 added: 1.6300e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 4.9901e-01 +XStrontianite: 5.0099e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 164 +SrCO3 added: 1.6400e-03 +Log Sigma pi: 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8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 171 +SrCO3 added: 1.7100e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 4.6965e-01 +XStrontianite: 5.3035e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 172 +SrCO3 added: 1.7200e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 4.6622e-01 +XStrontianite: 5.3378e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 173 +SrCO3 added: 1.7300e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 4.6284e-01 +XStrontianite: 5.3716e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User 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print----------------------------------- + +Simulation number: 4 +Reaction step number: 190 +SrCO3 added: 1.9000e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 4.1207e-01 +XStrontianite: 5.8793e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 191 +SrCO3 added: 1.9100e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 4.0942e-01 +XStrontianite: 5.9058e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 192 +SrCO3 added: 1.9200e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 4.0682e-01 +XStrontianite: 5.9318e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 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8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 203 +SrCO3 added: 2.0300e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 3.8018e-01 +XStrontianite: 6.1982e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 204 +SrCO3 added: 2.0400e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 3.7793e-01 +XStrontianite: 6.2207e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 205 +SrCO3 added: 2.0500e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 3.7570e-01 +XStrontianite: 6.2430e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 206 +SrCO3 added: 2.0600e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 3.7350e-01 +XStrontianite: 6.2650e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 207 +SrCO3 added: 2.0700e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 3.7133e-01 +XStrontianite: 6.2867e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 208 +SrCO3 added: 2.0800e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 3.6919e-01 +XStrontianite: 6.3081e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 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8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 219 +SrCO3 added: 2.1900e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 3.4711e-01 +XStrontianite: 6.5289e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 220 +SrCO3 added: 2.2000e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 3.4524e-01 +XStrontianite: 6.5476e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 221 +SrCO3 added: 2.2100e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 3.4338e-01 +XStrontianite: 6.5662e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 222 +SrCO3 added: 2.2200e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 3.4154e-01 +XStrontianite: 6.5846e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 223 +SrCO3 added: 2.2300e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 3.3973e-01 +XStrontianite: 6.6027e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 224 +SrCO3 added: 2.2400e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 3.3793e-01 +XStrontianite: 6.6207e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 225 +SrCO3 added: 2.2500e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 3.3615e-01 +XStrontianite: 6.6385e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 226 +SrCO3 added: 2.2600e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 3.3439e-01 +XStrontianite: 6.6561e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 227 +SrCO3 added: 2.2700e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 3.3265e-01 +XStrontianite: 6.6735e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 228 +SrCO3 added: 2.2800e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 3.3092e-01 +XStrontianite: 6.6908e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 229 +SrCO3 added: 2.2900e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 3.2922e-01 +XStrontianite: 6.7078e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 230 +SrCO3 added: 2.3000e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 3.2753e-01 +XStrontianite: 6.7247e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 231 +SrCO3 added: 2.3100e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 3.2586e-01 +XStrontianite: 6.7414e-01 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8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 235 +SrCO3 added: 2.3500e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 3.1934e-01 +XStrontianite: 6.8066e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 236 +SrCO3 added: 2.3600e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 3.1775e-01 +XStrontianite: 6.8225e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 237 +SrCO3 added: 2.3700e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 3.1618e-01 +XStrontianite: 6.8382e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 238 +SrCO3 added: 2.3800e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 3.1462e-01 +XStrontianite: 6.8538e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 239 +SrCO3 added: 2.3900e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 3.1308e-01 +XStrontianite: 6.8692e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 240 +SrCO3 added: 2.4000e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 3.1155e-01 +XStrontianite: 6.8845e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 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8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 267 +SrCO3 added: 2.6700e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 2.7529e-01 +XStrontianite: 7.2471e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 268 +SrCO3 added: 2.6800e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 2.7411e-01 +XStrontianite: 7.2589e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 269 +SrCO3 added: 2.6900e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 2.7293e-01 +XStrontianite: 7.2707e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 270 +SrCO3 added: 2.7000e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 2.7177e-01 +XStrontianite: 7.2823e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 271 +SrCO3 added: 2.7100e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 2.7062e-01 +XStrontianite: 7.2938e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 272 +SrCO3 added: 2.7200e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 2.6948e-01 +XStrontianite: 7.3052e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 273 +SrCO3 added: 2.7300e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 2.6835e-01 +XStrontianite: 7.3165e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 274 +SrCO3 added: 2.7400e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 2.6722e-01 +XStrontianite: 7.3278e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 275 +SrCO3 added: 2.7500e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 2.6611e-01 +XStrontianite: 7.3389e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 276 +SrCO3 added: 2.7600e-03 +Log Sigma pi: 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8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 283 +SrCO3 added: 2.8300e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 2.5752e-01 +XStrontianite: 7.4248e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 284 +SrCO3 added: 2.8400e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 2.5649e-01 +XStrontianite: 7.4351e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 285 +SrCO3 added: 2.8500e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 2.5546e-01 +XStrontianite: 7.4454e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 286 +SrCO3 added: 2.8600e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 2.5445e-01 +XStrontianite: 7.4555e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 287 +SrCO3 added: 2.8700e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 2.5344e-01 +XStrontianite: 7.4656e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 288 +SrCO3 added: 2.8800e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 2.5243e-01 +XStrontianite: 7.4757e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 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8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 299 +SrCO3 added: 2.9900e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 2.4192e-01 +XStrontianite: 7.5808e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 300 +SrCO3 added: 3.0000e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 2.4100e-01 +XStrontianite: 7.5900e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 301 +SrCO3 added: 3.0100e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 2.4010e-01 +XStrontianite: 7.5990e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 302 +SrCO3 added: 3.0200e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 2.3920e-01 +XStrontianite: 7.6080e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 303 +SrCO3 added: 3.0300e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 2.3830e-01 +XStrontianite: 7.6170e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 304 +SrCO3 added: 3.0400e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 2.3742e-01 +XStrontianite: 7.6258e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 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8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 315 +SrCO3 added: 3.1500e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 2.2809e-01 +XStrontianite: 7.7191e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 316 +SrCO3 added: 3.1600e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 2.2728e-01 +XStrontianite: 7.7272e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 317 +SrCO3 added: 3.1700e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 2.2647e-01 +XStrontianite: 7.7353e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 318 +SrCO3 added: 3.1800e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 2.2567e-01 +XStrontianite: 7.7433e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 319 +SrCO3 added: 3.1900e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 2.2488e-01 +XStrontianite: 7.7512e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 320 +SrCO3 added: 3.2000e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 2.2409e-01 +XStrontianite: 7.7591e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 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8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 331 +SrCO3 added: 3.3100e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 2.1576e-01 +XStrontianite: 7.8424e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 332 +SrCO3 added: 3.3200e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 2.1503e-01 +XStrontianite: 7.8497e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 333 +SrCO3 added: 3.3300e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 2.1431e-01 +XStrontianite: 7.8569e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 334 +SrCO3 added: 3.3400e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 2.1360e-01 +XStrontianite: 7.8640e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 335 +SrCO3 added: 3.3500e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 2.1288e-01 +XStrontianite: 7.8712e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 336 +SrCO3 added: 3.3600e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 2.1218e-01 +XStrontianite: 7.8782e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 337 +SrCO3 added: 3.3700e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 2.1147e-01 +XStrontianite: 7.8853e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 338 +SrCO3 added: 3.3800e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 2.1078e-01 +XStrontianite: 7.8922e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 339 +SrCO3 added: 3.3900e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 2.1008e-01 +XStrontianite: 7.8992e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 340 +SrCO3 added: 3.4000e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 2.0939e-01 +XStrontianite: 7.9061e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 341 +SrCO3 added: 3.4100e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 2.0871e-01 +XStrontianite: 7.9129e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 342 +SrCO3 added: 3.4200e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 2.0803e-01 +XStrontianite: 7.9197e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 343 +SrCO3 added: 3.4300e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 2.0735e-01 +XStrontianite: 7.9265e-01 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8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 347 +SrCO3 added: 3.4700e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 2.0469e-01 +XStrontianite: 7.9531e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 348 +SrCO3 added: 3.4800e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 2.0404e-01 +XStrontianite: 7.9596e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 349 +SrCO3 added: 3.4900e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 2.0339e-01 +XStrontianite: 7.9661e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 350 +SrCO3 added: 3.5000e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 2.0274e-01 +XStrontianite: 7.9726e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 351 +SrCO3 added: 3.5100e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 2.0210e-01 +XStrontianite: 7.9790e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 352 +SrCO3 added: 3.5200e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 2.0147e-01 +XStrontianite: 7.9853e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 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8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 379 +SrCO3 added: 3.7900e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.8565e-01 +XStrontianite: 8.1435e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 380 +SrCO3 added: 3.8000e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.8511e-01 +XStrontianite: 8.1489e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 381 +SrCO3 added: 3.8100e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.8458e-01 +XStrontianite: 8.1542e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 382 +SrCO3 added: 3.8200e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.8405e-01 +XStrontianite: 8.1595e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 383 +SrCO3 added: 3.8300e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.8352e-01 +XStrontianite: 8.1648e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 384 +SrCO3 added: 3.8400e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.8299e-01 +XStrontianite: 8.1701e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 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-8.2974e+00 +XAragonite: 1.8092e-01 +XStrontianite: 8.1908e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 389 +SrCO3 added: 3.8900e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.8041e-01 +XStrontianite: 8.1959e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 390 +SrCO3 added: 3.9000e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.7990e-01 +XStrontianite: 8.2010e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 391 +SrCO3 added: 3.9100e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.7939e-01 +XStrontianite: 8.2061e-01 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8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 395 +SrCO3 added: 3.9500e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.7740e-01 +XStrontianite: 8.2260e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 396 +SrCO3 added: 3.9600e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.7691e-01 +XStrontianite: 8.2309e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 397 +SrCO3 added: 3.9700e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.7642e-01 +XStrontianite: 8.2358e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 398 +SrCO3 added: 3.9800e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.7593e-01 +XStrontianite: 8.2407e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 399 +SrCO3 added: 3.9900e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.7545e-01 +XStrontianite: 8.2455e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 400 +SrCO3 added: 4.0000e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.7497e-01 +XStrontianite: 8.2503e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 401 +SrCO3 added: 4.0100e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.7449e-01 +XStrontianite: 8.2551e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 402 +SrCO3 added: 4.0200e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.7402e-01 +XStrontianite: 8.2598e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 403 +SrCO3 added: 4.0300e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.7354e-01 +XStrontianite: 8.2646e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 404 +SrCO3 added: 4.0400e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.7307e-01 +XStrontianite: 8.2693e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 405 +SrCO3 added: 4.0500e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.7260e-01 +XStrontianite: 8.2740e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 406 +SrCO3 added: 4.0600e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.7214e-01 +XStrontianite: 8.2786e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 407 +SrCO3 added: 4.0700e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.7168e-01 +XStrontianite: 8.2832e-01 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8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 411 +SrCO3 added: 4.1100e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.6985e-01 +XStrontianite: 8.3015e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 412 +SrCO3 added: 4.1200e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.6940e-01 +XStrontianite: 8.3060e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 413 +SrCO3 added: 4.1300e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.6895e-01 +XStrontianite: 8.3105e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 414 +SrCO3 added: 4.1400e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.6851e-01 +XStrontianite: 8.3149e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 415 +SrCO3 added: 4.1500e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.6806e-01 +XStrontianite: 8.3194e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 416 +SrCO3 added: 4.1600e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.6762e-01 +XStrontianite: 8.3238e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 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8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 427 +SrCO3 added: 4.2700e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.6292e-01 +XStrontianite: 8.3708e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 428 +SrCO3 added: 4.2800e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.6250e-01 +XStrontianite: 8.3750e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 429 +SrCO3 added: 4.2900e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.6209e-01 +XStrontianite: 8.3791e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 430 +SrCO3 added: 4.3000e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.6168e-01 +XStrontianite: 8.3832e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 431 +SrCO3 added: 4.3100e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.6127e-01 +XStrontianite: 8.3873e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 432 +SrCO3 added: 4.3200e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.6087e-01 +XStrontianite: 8.3913e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 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8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 443 +SrCO3 added: 4.4300e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.5653e-01 +XStrontianite: 8.4347e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 444 +SrCO3 added: 4.4400e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.5615e-01 +XStrontianite: 8.4385e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 445 +SrCO3 added: 4.4500e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.5576e-01 +XStrontianite: 8.4424e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 446 +SrCO3 added: 4.4600e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.5539e-01 +XStrontianite: 8.4461e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 447 +SrCO3 added: 4.4700e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.5501e-01 +XStrontianite: 8.4499e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 448 +SrCO3 added: 4.4800e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.5463e-01 +XStrontianite: 8.4537e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 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-8.2974e+00 +XAragonite: 1.5315e-01 +XStrontianite: 8.4685e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 453 +SrCO3 added: 4.5300e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.5278e-01 +XStrontianite: 8.4722e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 454 +SrCO3 added: 4.5400e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.5242e-01 +XStrontianite: 8.4758e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 455 +SrCO3 added: 4.5500e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.5206e-01 +XStrontianite: 8.4794e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 456 +SrCO3 added: 4.5600e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.5169e-01 +XStrontianite: 8.4831e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 457 +SrCO3 added: 4.5700e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.5133e-01 +XStrontianite: 8.4867e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 458 +SrCO3 added: 4.5800e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.5098e-01 +XStrontianite: 8.4902e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 459 +SrCO3 added: 4.5900e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.5062e-01 +XStrontianite: 8.4938e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 460 +SrCO3 added: 4.6000e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.5027e-01 +XStrontianite: 8.4973e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 461 +SrCO3 added: 4.6100e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.4991e-01 +XStrontianite: 8.5009e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 462 +SrCO3 added: 4.6200e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.4956e-01 +XStrontianite: 8.5044e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 463 +SrCO3 added: 4.6300e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.4921e-01 +XStrontianite: 8.5079e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 464 +SrCO3 added: 4.6400e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.4887e-01 +XStrontianite: 8.5113e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 465 +SrCO3 added: 4.6500e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.4852e-01 +XStrontianite: 8.5148e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 466 +SrCO3 added: 4.6600e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.4817e-01 +XStrontianite: 8.5183e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 467 +SrCO3 added: 4.6700e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.4783e-01 +XStrontianite: 8.5217e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 468 +SrCO3 added: 4.6800e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.4749e-01 +XStrontianite: 8.5251e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 469 +SrCO3 added: 4.6900e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.4715e-01 +XStrontianite: 8.5285e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 470 +SrCO3 added: 4.7000e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.4681e-01 +XStrontianite: 8.5319e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 471 +SrCO3 added: 4.7100e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.4648e-01 +XStrontianite: 8.5352e-01 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8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 475 +SrCO3 added: 4.7500e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.4514e-01 +XStrontianite: 8.5486e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 476 +SrCO3 added: 4.7600e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.4481e-01 +XStrontianite: 8.5519e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 477 +SrCO3 added: 4.7700e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.4449e-01 +XStrontianite: 8.5551e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 478 +SrCO3 added: 4.7800e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.4416e-01 +XStrontianite: 8.5584e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 479 +SrCO3 added: 4.7900e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.4384e-01 +XStrontianite: 8.5616e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 480 +SrCO3 added: 4.8000e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.4351e-01 +XStrontianite: 8.5649e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 481 +SrCO3 added: 4.8100e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.4319e-01 +XStrontianite: 8.5681e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 482 +SrCO3 added: 4.8200e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.4287e-01 +XStrontianite: 8.5713e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 483 +SrCO3 added: 4.8300e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.4255e-01 +XStrontianite: 8.5745e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 484 +SrCO3 added: 4.8400e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.4223e-01 +XStrontianite: 8.5777e-01 +XCa: 9.0898e-01 +XSr: 9.1023e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 485 +SrCO3 added: 4.8500e-03 +Log Sigma pi: -8.2974e+00 +XAragonite: 1.4211e-01 +XStrontianite: 8.5789e-01 +XCa: 9.0896e-01 +XSr: 9.1045e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 486 +SrCO3 added: 4.8600e-03 +Log Sigma pi: -8.2976e+00 +XAragonite: 1.4207e-01 +XStrontianite: 8.5793e-01 +XCa: 9.0892e-01 +XSr: 9.1077e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 487 +SrCO3 added: 4.8700e-03 +Log Sigma pi: -8.2977e+00 +XAragonite: 1.4202e-01 +XStrontianite: 8.5798e-01 +XCa: 9.0889e-01 +XSr: 9.1109e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 488 +SrCO3 added: 4.8800e-03 +Log Sigma pi: -8.2978e+00 +XAragonite: 1.4198e-01 +XStrontianite: 8.5802e-01 +XCa: 9.0886e-01 +XSr: 9.1141e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 489 +SrCO3 added: 4.8900e-03 +Log Sigma pi: -8.2980e+00 +XAragonite: 1.4194e-01 +XStrontianite: 8.5806e-01 +XCa: 9.0883e-01 +XSr: 9.1173e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 490 +SrCO3 added: 4.9000e-03 +Log Sigma pi: -8.2981e+00 +XAragonite: 1.4190e-01 +XStrontianite: 8.5810e-01 +XCa: 9.0879e-01 +XSr: 9.1205e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 491 +SrCO3 added: 4.9100e-03 +Log Sigma pi: -8.2982e+00 +XAragonite: 1.4185e-01 +XStrontianite: 8.5815e-01 +XCa: 9.0876e-01 +XSr: 9.1237e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 492 +SrCO3 added: 4.9200e-03 +Log Sigma pi: -8.2984e+00 +XAragonite: 1.4181e-01 +XStrontianite: 8.5819e-01 +XCa: 9.0873e-01 +XSr: 9.1269e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 493 +SrCO3 added: 4.9300e-03 +Log Sigma pi: -8.2985e+00 +XAragonite: 1.4177e-01 +XStrontianite: 8.5823e-01 +XCa: 9.0870e-01 +XSr: 9.1301e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 494 +SrCO3 added: 4.9400e-03 +Log Sigma pi: -8.2986e+00 +XAragonite: 1.4173e-01 +XStrontianite: 8.5827e-01 +XCa: 9.0867e-01 +XSr: 9.1333e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 495 +SrCO3 added: 4.9500e-03 +Log Sigma pi: -8.2987e+00 +XAragonite: 1.4168e-01 +XStrontianite: 8.5832e-01 +XCa: 9.0863e-01 +XSr: 9.1365e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 496 +SrCO3 added: 4.9600e-03 +Log Sigma pi: -8.2989e+00 +XAragonite: 1.4164e-01 +XStrontianite: 8.5836e-01 +XCa: 9.0860e-01 +XSr: 9.1397e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 497 +SrCO3 added: 4.9700e-03 +Log Sigma pi: -8.2990e+00 +XAragonite: 1.4160e-01 +XStrontianite: 8.5840e-01 +XCa: 9.0857e-01 +XSr: 9.1429e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 498 +SrCO3 added: 4.9800e-03 +Log Sigma pi: -8.2991e+00 +XAragonite: 1.4156e-01 +XStrontianite: 8.5844e-01 +XCa: 9.0854e-01 +XSr: 9.1461e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 499 +SrCO3 added: 4.9900e-03 +Log Sigma pi: -8.2993e+00 +XAragonite: 1.4152e-01 +XStrontianite: 8.5848e-01 +XCa: 9.0851e-01 +XSr: 9.1493e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 500 +SrCO3 added: 5.0000e-03 +Log Sigma pi: -8.2994e+00 +XAragonite: 1.4147e-01 +XStrontianite: 8.5853e-01 +XCa: 9.0847e-01 +XSr: 9.1525e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + + USE solution 1 + USE solid_solution 1 + REACTION 1 + SrCO3 1.0 + .1 in 20 steps + END +----------------------------------User print----------------------------------- + +Simulation number: 5 +Reaction step number: 1 +SrCO3 added: 5.0000e-03 +Log Sigma pi: -8.2994e+00 +XAragonite: 1.4147e-01 +XStrontianite: 8.5853e-01 +XCa: 9.0847e-01 +XSr: 9.1525e-02 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 5 +Reaction step number: 2 +SrCO3 added: 1.0000e-02 +Log Sigma pi: -8.3561e+00 +XAragonite: 1.2425e-01 +XStrontianite: 8.7575e-01 +XCa: 8.9342e-01 +XSr: 1.0658e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 5 +Reaction step number: 3 +SrCO3 added: 1.5000e-02 +Log Sigma pi: -8.4019e+00 +XAragonite: 1.1192e-01 +XStrontianite: 8.8808e-01 +XCa: 8.7973e-01 +XSr: 1.2027e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 5 +Reaction step number: 4 +SrCO3 added: 2.0000e-02 +Log Sigma pi: -8.4405e+00 +XAragonite: 1.0243e-01 +XStrontianite: 8.9757e-01 +XCa: 8.6700e-01 +XSr: 1.3300e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 5 +Reaction step number: 5 +SrCO3 added: 2.5000e-02 +Log Sigma pi: -8.4739e+00 +XAragonite: 9.4793e-02 +XStrontianite: 9.0521e-01 +XCa: 8.5502e-01 +XSr: 1.4498e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 5 +Reaction step number: 6 +SrCO3 added: 3.0000e-02 +Log Sigma pi: -8.5033e+00 +XAragonite: 8.8460e-02 +XStrontianite: 9.1154e-01 +XCa: 8.4366e-01 +XSr: 1.5634e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 5 +Reaction step number: 7 +SrCO3 added: 3.5000e-02 +Log Sigma pi: -8.5296e+00 +XAragonite: 8.3090e-02 +XStrontianite: 9.1691e-01 +XCa: 8.3282e-01 +XSr: 1.6718e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 5 +Reaction step number: 8 +SrCO3 added: 4.0000e-02 +Log Sigma pi: -8.5534e+00 +XAragonite: 7.8458e-02 +XStrontianite: 9.2154e-01 +XCa: 8.2244e-01 +XSr: 1.7756e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 5 +Reaction step number: 9 +SrCO3 added: 4.5000e-02 +Log Sigma pi: -8.5750e+00 +XAragonite: 7.4408e-02 +XStrontianite: 9.2559e-01 +XCa: 8.1246e-01 +XSr: 1.8754e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 5 +Reaction step number: 10 +SrCO3 added: 5.0000e-02 +Log Sigma pi: -8.5949e+00 +XAragonite: 7.0827e-02 +XStrontianite: 9.2917e-01 +XCa: 8.0286e-01 +XSr: 1.9714e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 5 +Reaction step number: 11 +SrCO3 added: 5.5000e-02 +Log Sigma pi: -8.6133e+00 +XAragonite: 6.7631e-02 +XStrontianite: 9.3237e-01 +XCa: 7.9359e-01 +XSr: 2.0641e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 5 +Reaction step number: 12 +SrCO3 added: 6.0000e-02 +Log Sigma pi: -8.6303e+00 +XAragonite: 6.4756e-02 +XStrontianite: 9.3524e-01 +XCa: 7.8462e-01 +XSr: 2.1538e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 5 +Reaction step number: 13 +SrCO3 added: 6.5000e-02 +Log Sigma pi: -8.6462e+00 +XAragonite: 6.2153e-02 +XStrontianite: 9.3785e-01 +XCa: 7.7595e-01 +XSr: 2.2405e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 5 +Reaction step number: 14 +SrCO3 added: 7.0000e-02 +Log Sigma pi: -8.6610e+00 +XAragonite: 5.9781e-02 +XStrontianite: 9.4022e-01 +XCa: 7.6753e-01 +XSr: 2.3247e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 5 +Reaction step number: 15 +SrCO3 added: 7.5000e-02 +Log Sigma pi: -8.6750e+00 +XAragonite: 5.7610e-02 +XStrontianite: 9.4239e-01 +XCa: 7.5937e-01 +XSr: 2.4063e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 5 +Reaction step number: 16 +SrCO3 added: 8.0000e-02 +Log Sigma pi: -8.6881e+00 +XAragonite: 5.5612e-02 +XStrontianite: 9.4439e-01 +XCa: 7.5144e-01 +XSr: 2.4856e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 5 +Reaction step number: 17 +SrCO3 added: 8.5000e-02 +Log Sigma pi: -8.7005e+00 +XAragonite: 5.3766e-02 +XStrontianite: 9.4623e-01 +XCa: 7.4372e-01 +XSr: 2.5628e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 5 +Reaction step number: 18 +SrCO3 added: 9.0000e-02 +Log Sigma pi: -8.7122e+00 +XAragonite: 5.2054e-02 +XStrontianite: 9.4795e-01 +XCa: 7.3622e-01 +XSr: 2.6378e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 5 +Reaction step number: 19 +SrCO3 added: 9.5000e-02 +Log Sigma pi: -8.7233e+00 +XAragonite: 5.0462e-02 +XStrontianite: 9.4954e-01 +XCa: 7.2891e-01 +XSr: 2.7109e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 5 +Reaction step number: 20 +SrCO3 added: 1.0000e-01 +Log Sigma pi: -8.7339e+00 +XAragonite: 4.8976e-02 +XStrontianite: 9.5102e-01 +XCa: 7.2178e-01 +XSr: 2.7822e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + + USE solution 1 + USE solid_solution 1 + REACTION 1 + SrCO3 1.0 + 10.0 in 100 steps + END +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 1 +SrCO3 added: 1.0000e-01 +Log Sigma pi: -8.7339e+00 +XAragonite: 4.8976e-02 +XStrontianite: 9.5102e-01 +XCa: 7.2178e-01 +XSr: 2.7822e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 2 +SrCO3 added: 2.0000e-01 +Log Sigma pi: -8.8751e+00 +XAragonite: 3.1479e-02 +XStrontianite: 9.6852e-01 +XCa: 6.0794e-01 +XSr: 3.9206e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 3 +SrCO3 added: 3.0000e-01 +Log Sigma pi: -8.9519e+00 +XAragonite: 2.3571e-02 +XStrontianite: 9.7643e-01 +XCa: 5.2860e-01 +XSr: 4.7140e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 4 +SrCO3 added: 4.0000e-01 +Log Sigma pi: -9.0019e+00 +XAragonite: 1.8958e-02 +XStrontianite: 9.8104e-01 +XCa: 4.6901e-01 +XSr: 5.3099e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 5 +SrCO3 added: 5.0000e-01 +Log Sigma pi: -9.0375e+00 +XAragonite: 1.5905e-02 +XStrontianite: 9.8409e-01 +XCa: 4.2220e-01 +XSr: 5.7780e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 6 +SrCO3 added: 6.0000e-01 +Log Sigma pi: -9.0643e+00 +XAragonite: 1.3724e-02 +XStrontianite: 9.8628e-01 +XCa: 3.8428e-01 +XSr: 6.1572e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 7 +SrCO3 added: 7.0000e-01 +Log Sigma pi: -9.0854e+00 +XAragonite: 1.2082e-02 +XStrontianite: 9.8792e-01 +XCa: 3.5285e-01 +XSr: 6.4715e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 8 +SrCO3 added: 8.0000e-01 +Log Sigma pi: -9.1024e+00 +XAragonite: 1.0798e-02 +XStrontianite: 9.8920e-01 +XCa: 3.2632e-01 +XSr: 6.7368e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 9 +SrCO3 added: 9.0000e-01 +Log Sigma pi: -9.1165e+00 +XAragonite: 9.7664e-03 +XStrontianite: 9.9023e-01 +XCa: 3.0360e-01 +XSr: 6.9640e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 10 +SrCO3 added: 1 +Log Sigma pi: -9.1284e+00 +XAragonite: 8.9175e-03 +XStrontianite: 9.9108e-01 +XCa: 2.8390e-01 +XSr: 7.1610e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 11 +SrCO3 added: 1.1000e+00 +Log Sigma pi: -9.1385e+00 +XAragonite: 8.2065e-03 +XStrontianite: 9.9179e-01 +XCa: 2.6665e-01 +XSr: 7.3335e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 12 +SrCO3 added: 1.2000e+00 +Log Sigma pi: -9.1472e+00 +XAragonite: 7.6019e-03 +XStrontianite: 9.9240e-01 +XCa: 2.5141e-01 +XSr: 7.4859e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 13 +SrCO3 added: 1.3000e+00 +Log Sigma pi: -9.1549e+00 +XAragonite: 7.0814e-03 +XStrontianite: 9.9292e-01 +XCa: 2.3785e-01 +XSr: 7.6215e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 14 +SrCO3 added: 1.4000e+00 +Log Sigma pi: -9.1616e+00 +XAragonite: 6.6283e-03 +XStrontianite: 9.9337e-01 +XCa: 2.2569e-01 +XSr: 7.7431e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 15 +SrCO3 added: 1.5000e+00 +Log Sigma pi: -9.1676e+00 +XAragonite: 6.2303e-03 +XStrontianite: 9.9377e-01 +XCa: 2.1473e-01 +XSr: 7.8527e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 16 +SrCO3 added: 1.6000e+00 +Log Sigma pi: -9.1730e+00 +XAragonite: 5.8778e-03 +XStrontianite: 9.9412e-01 +XCa: 2.0479e-01 +XSr: 7.9521e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 17 +SrCO3 added: 1.7000e+00 +Log Sigma pi: -9.1778e+00 +XAragonite: 5.5634e-03 +XStrontianite: 9.9444e-01 +XCa: 1.9575e-01 +XSr: 8.0425e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 18 +SrCO3 added: 1.8000e+00 +Log Sigma pi: -9.1822e+00 +XAragonite: 5.2812e-03 +XStrontianite: 9.9472e-01 +XCa: 1.8747e-01 +XSr: 8.1253e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 19 +SrCO3 added: 1.9000e+00 +Log Sigma pi: -9.1861e+00 +XAragonite: 5.0264e-03 +XStrontianite: 9.9497e-01 +XCa: 1.7987e-01 +XSr: 8.2013e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 20 +SrCO3 added: 2 +Log Sigma pi: -9.1898e+00 +XAragonite: 4.7952e-03 +XStrontianite: 9.9520e-01 +XCa: 1.7287e-01 +XSr: 8.2713e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 21 +SrCO3 added: 2.1000e+00 +Log Sigma pi: -9.1931e+00 +XAragonite: 4.5845e-03 +XStrontianite: 9.9542e-01 +XCa: 1.6640e-01 +XSr: 8.3360e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 22 +SrCO3 added: 2.2000e+00 +Log Sigma pi: -9.1962e+00 +XAragonite: 4.3917e-03 +XStrontianite: 9.9561e-01 +XCa: 1.6040e-01 +XSr: 8.3960e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 23 +SrCO3 added: 2.3000e+00 +Log Sigma pi: -9.1990e+00 +XAragonite: 4.2145e-03 +XStrontianite: 9.9579e-01 +XCa: 1.5482e-01 +XSr: 8.4518e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 24 +SrCO3 added: 2.4000e+00 +Log Sigma pi: -9.2016e+00 +XAragonite: 4.0511e-03 +XStrontianite: 9.9595e-01 +XCa: 1.4961e-01 +XSr: 8.5039e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + 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print----------------------------------- + +Simulation number: 6 +Reaction step number: 28 +SrCO3 added: 2.8000e+00 +Log Sigma pi: -9.2104e+00 +XAragonite: 3.5077e-03 +XStrontianite: 9.9649e-01 +XCa: 1.3189e-01 +XSr: 8.6811e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 29 +SrCO3 added: 2.9000e+00 +Log Sigma pi: -9.2123e+00 +XAragonite: 3.3939e-03 +XStrontianite: 9.9661e-01 +XCa: 1.2810e-01 +XSr: 8.7190e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 30 +SrCO3 added: 3 +Log Sigma pi: -9.2140e+00 +XAragonite: 3.2874e-03 +XStrontianite: 9.9671e-01 +XCa: 1.2453e-01 +XSr: 8.7547e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step 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+XSr: 8.9582e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 38 +SrCO3 added: 3.8000e+00 +Log Sigma pi: -9.2250e+00 +XAragonite: 2.6279e-03 +XStrontianite: 9.9737e-01 +XCa: 1.0180e-01 +XSr: 8.9820e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 39 +SrCO3 added: 3.9000e+00 +Log Sigma pi: -9.2261e+00 +XAragonite: 2.5636e-03 +XStrontianite: 9.9744e-01 +XCa: 9.9531e-02 +XSr: 9.0047e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 40 +SrCO3 added: 4 +Log Sigma pi: -9.2271e+00 +XAragonite: 2.5024e-03 +XStrontianite: 9.9750e-01 +XCa: 9.7361e-02 +XSr: 9.0264e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 41 +SrCO3 added: 4.1000e+00 +Log Sigma pi: -9.2281e+00 +XAragonite: 2.4441e-03 +XStrontianite: 9.9756e-01 +XCa: 9.5284e-02 +XSr: 9.0472e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 42 +SrCO3 added: 4.2000e+00 +Log Sigma pi: -9.2290e+00 +XAragonite: 2.3885e-03 +XStrontianite: 9.9761e-01 +XCa: 9.3294e-02 +XSr: 9.0671e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 43 +SrCO3 added: 4.3000e+00 +Log Sigma pi: -9.2299e+00 +XAragonite: 2.3353e-03 +XStrontianite: 9.9766e-01 +XCa: 9.1385e-02 +XSr: 9.0861e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 44 +SrCO3 added: 4.4000e+00 +Log Sigma pi: -9.2308e+00 +XAragonite: 2.2845e-03 +XStrontianite: 9.9772e-01 +XCa: 8.9553e-02 +XSr: 9.1045e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 45 +SrCO3 added: 4.5000e+00 +Log Sigma pi: -9.2316e+00 +XAragonite: 2.2358e-03 +XStrontianite: 9.9776e-01 +XCa: 8.7794e-02 +XSr: 9.1221e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 46 +SrCO3 added: 4.6000e+00 +Log Sigma pi: -9.2324e+00 +XAragonite: 2.1891e-03 +XStrontianite: 9.9781e-01 +XCa: 8.6102e-02 +XSr: 9.1390e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 47 +SrCO3 added: 4.7000e+00 +Log Sigma pi: -9.2332e+00 +XAragonite: 2.1444e-03 +XStrontianite: 9.9786e-01 +XCa: 8.4474e-02 +XSr: 9.1553e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 48 +SrCO3 added: 4.8000e+00 +Log Sigma pi: -9.2339e+00 +XAragonite: 2.1015e-03 +XStrontianite: 9.9790e-01 +XCa: 8.2907e-02 +XSr: 9.1709e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 49 +SrCO3 added: 4.9000e+00 +Log Sigma pi: -9.2346e+00 +XAragonite: 2.0602e-03 +XStrontianite: 9.9794e-01 +XCa: 8.1397e-02 +XSr: 9.1860e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 50 +SrCO3 added: 5 +Log Sigma pi: -9.2353e+00 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+XSr: 9.2413e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 54 +SrCO3 added: 5.4000e+00 +Log Sigma pi: -9.2378e+00 +XAragonite: 1.8761e-03 +XStrontianite: 9.9812e-01 +XCa: 7.4604e-02 +XSr: 9.2540e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 55 +SrCO3 added: 5.5000e+00 +Log Sigma pi: -9.2383e+00 +XAragonite: 1.8432e-03 +XStrontianite: 9.9816e-01 +XCa: 7.3380e-02 +XSr: 9.2662e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 56 +SrCO3 added: 5.6000e+00 +Log Sigma pi: -9.2389e+00 +XAragonite: 1.8114e-03 +XStrontianite: 9.9819e-01 +XCa: 7.2195e-02 +XSr: 9.2781e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 57 +SrCO3 added: 5.7000e+00 +Log Sigma pi: -9.2394e+00 +XAragonite: 1.7807e-03 +XStrontianite: 9.9822e-01 +XCa: 7.1047e-02 +XSr: 9.2895e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 58 +SrCO3 added: 5.8000e+00 +Log Sigma pi: -9.2399e+00 +XAragonite: 1.7510e-03 +XStrontianite: 9.9825e-01 +XCa: 6.9936e-02 +XSr: 9.3006e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 59 +SrCO3 added: 5.9000e+00 +Log Sigma pi: -9.2404e+00 +XAragonite: 1.7222e-03 +XStrontianite: 9.9828e-01 +XCa: 6.8859e-02 +XSr: 9.3114e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 60 +SrCO3 added: 6 +Log Sigma pi: -9.2409e+00 +XAragonite: 1.6945e-03 +XStrontianite: 9.9831e-01 +XCa: 6.7815e-02 +XSr: 9.3219e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 61 +SrCO3 added: 6.1000e+00 +Log Sigma pi: -9.2414e+00 +XAragonite: 1.6675e-03 +XStrontianite: 9.9833e-01 +XCa: 6.6801e-02 +XSr: 9.3320e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 62 +SrCO3 added: 6.2000e+00 +Log Sigma pi: -9.2418e+00 +XAragonite: 1.6415e-03 +XStrontianite: 9.9836e-01 +XCa: 6.5818e-02 +XSr: 9.3418e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 63 +SrCO3 added: 6.3000e+00 +Log Sigma pi: -9.2422e+00 +XAragonite: 1.6162e-03 +XStrontianite: 9.9838e-01 +XCa: 6.4864e-02 +XSr: 9.3514e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 64 +SrCO3 added: 6.4000e+00 +Log Sigma pi: -9.2427e+00 +XAragonite: 1.5917e-03 +XStrontianite: 9.9841e-01 +XCa: 6.3936e-02 +XSr: 9.3606e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 65 +SrCO3 added: 6.5000e+00 +Log Sigma pi: -9.2431e+00 +XAragonite: 1.5680e-03 +XStrontianite: 9.9843e-01 +XCa: 6.3035e-02 +XSr: 9.3697e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 66 +SrCO3 added: 6.6000e+00 +Log Sigma pi: -9.2435e+00 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+XSr: 9.4033e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 70 +SrCO3 added: 7 +Log Sigma pi: -9.2450e+00 +XAragonite: 1.4591e-03 +XStrontianite: 9.9854e-01 +XCa: 5.8885e-02 +XSr: 9.4111e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 71 +SrCO3 added: 7.1000e+00 +Log Sigma pi: -9.2453e+00 +XAragonite: 1.4391e-03 +XStrontianite: 9.9856e-01 +XCa: 5.8120e-02 +XSr: 9.4188e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 72 +SrCO3 added: 7.2000e+00 +Log Sigma pi: -9.2457e+00 +XAragonite: 1.4196e-03 +XStrontianite: 9.9858e-01 +XCa: 5.7375e-02 +XSr: 9.4263e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 73 +SrCO3 added: 7.3000e+00 +Log Sigma pi: -9.2460e+00 +XAragonite: 1.4007e-03 +XStrontianite: 9.9860e-01 +XCa: 5.6648e-02 +XSr: 9.4335e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 74 +SrCO3 added: 7.4000e+00 +Log Sigma pi: -9.2463e+00 +XAragonite: 1.3823e-03 +XStrontianite: 9.9862e-01 +XCa: 5.5939e-02 +XSr: 9.4406e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 75 +SrCO3 added: 7.5000e+00 +Log Sigma pi: -9.2466e+00 +XAragonite: 1.3643e-03 +XStrontianite: 9.9864e-01 +XCa: 5.5249e-02 +XSr: 9.4475e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 76 +SrCO3 added: 7.6000e+00 +Log Sigma pi: -9.2469e+00 +XAragonite: 1.3468e-03 +XStrontianite: 9.9865e-01 +XCa: 5.4574e-02 +XSr: 9.4543e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 77 +SrCO3 added: 7.7000e+00 +Log Sigma pi: -9.2472e+00 +XAragonite: 1.3298e-03 +XStrontianite: 9.9867e-01 +XCa: 5.3917e-02 +XSr: 9.4608e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 78 +SrCO3 added: 7.8000e+00 +Log Sigma pi: -9.2475e+00 +XAragonite: 1.3132e-03 +XStrontianite: 9.9869e-01 +XCa: 5.3275e-02 +XSr: 9.4673e-01 +Misc 1: 4.8032e-03 +Misc 2: 8.5786e-01 + +----------------------------------User print----------------------------------- + +Simulation number: 6 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1.0000e-10 1.0000e-10 9.4353e-03 1.5958e+00 + 1.7000e+00 -9.1778e+00 5.5634e-03 9.9444e-01 1.9575e-01 8.0425e-01 1.0000e-10 1.0000e-10 9.4871e-03 1.6958e+00 + 1.8000e+00 -9.1822e+00 5.2812e-03 9.9472e-01 1.8747e-01 8.1253e-01 1.0000e-10 1.0000e-10 9.5340e-03 1.7958e+00 + 1.9000e+00 -9.1861e+00 5.0264e-03 9.9497e-01 1.7987e-01 8.2013e-01 1.0000e-10 1.0000e-10 9.5768e-03 1.8957e+00 + 2.0000e+00 -9.1898e+00 4.7952e-03 9.9520e-01 1.7287e-01 8.2713e-01 1.0000e-10 1.0000e-10 9.6160e-03 1.9957e+00 + 2.1000e+00 -9.1931e+00 4.5845e-03 9.9542e-01 1.6640e-01 8.3360e-01 1.0000e-10 1.0000e-10 9.6520e-03 2.0957e+00 + 2.2000e+00 -9.1962e+00 4.3917e-03 9.9561e-01 1.6040e-01 8.3960e-01 1.0000e-10 1.0000e-10 9.6852e-03 2.1957e+00 + 2.3000e+00 -9.1990e+00 4.2145e-03 9.9579e-01 1.5482e-01 8.4518e-01 1.0000e-10 1.0000e-10 9.7159e-03 2.2956e+00 + 2.4000e+00 -9.2016e+00 4.0511e-03 9.9595e-01 1.4961e-01 8.5039e-01 1.0000e-10 1.0000e-10 9.7444e-03 2.3956e+00 + 2.5000e+00 -9.2040e+00 3.8999e-03 9.9610e-01 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2.9207e-03 9.9708e-01 1.1202e-01 8.8798e-01 1.0000e-10 1.0000e-10 9.9464e-03 3.3955e+00 + 3.5000e+00 -9.2214e+00 2.8415e-03 9.9716e-01 1.0928e-01 8.9072e-01 1.0000e-10 1.0000e-10 9.9609e-03 3.4955e+00 + 3.6000e+00 -9.2227e+00 2.7665e-03 9.9723e-01 1.0666e-01 8.9334e-01 1.0000e-10 1.0000e-10 9.9747e-03 3.5955e+00 + 3.7000e+00 -9.2239e+00 2.6954e-03 9.9730e-01 1.0418e-01 8.9582e-01 1.0000e-10 1.0000e-10 9.9878e-03 3.6955e+00 + 3.8000e+00 -9.2250e+00 2.6279e-03 9.9737e-01 1.0180e-01 8.9820e-01 1.0000e-10 1.0000e-10 1.0000e-02 3.7955e+00 + 3.9000e+00 -9.2261e+00 2.5636e-03 9.9744e-01 9.9531e-02 9.0047e-01 1.0000e-10 1.0000e-10 1.0012e-02 3.8955e+00 + 4.0000e+00 -9.2271e+00 2.5024e-03 9.9750e-01 9.7361e-02 9.0264e-01 1.0000e-10 1.0000e-10 1.0023e-02 3.9955e+00 + 4.1000e+00 -9.2281e+00 2.4441e-03 9.9756e-01 9.5284e-02 9.0472e-01 1.0000e-10 1.0000e-10 1.0034e-02 4.0954e+00 + 4.2000e+00 -9.2290e+00 2.3885e-03 9.9761e-01 9.3294e-02 9.0671e-01 1.0000e-10 1.0000e-10 1.0045e-02 4.1954e+00 + 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5.9671e-02 9.4033e-01 1.0000e-10 1.0000e-10 1.0218e-02 6.8953e+00 + 7.0000e+00 -9.2450e+00 1.4591e-03 9.9854e-01 5.8885e-02 9.4111e-01 1.0000e-10 1.0000e-10 1.0222e-02 6.9953e+00 + 7.1000e+00 -9.2453e+00 1.4391e-03 9.9856e-01 5.8120e-02 9.4188e-01 1.0000e-10 1.0000e-10 1.0225e-02 7.0953e+00 + 7.2000e+00 -9.2457e+00 1.4196e-03 9.9858e-01 5.7375e-02 9.4263e-01 1.0000e-10 1.0000e-10 1.0229e-02 7.1953e+00 + 7.3000e+00 -9.2460e+00 1.4007e-03 9.9860e-01 5.6648e-02 9.4335e-01 1.0000e-10 1.0000e-10 1.0233e-02 7.2953e+00 + 7.4000e+00 -9.2463e+00 1.3823e-03 9.9862e-01 5.5939e-02 9.4406e-01 1.0000e-10 1.0000e-10 1.0236e-02 7.3953e+00 + 7.5000e+00 -9.2466e+00 1.3643e-03 9.9864e-01 5.5249e-02 9.4475e-01 1.0000e-10 1.0000e-10 1.0240e-02 7.4953e+00 + 7.6000e+00 -9.2469e+00 1.3468e-03 9.9865e-01 5.4574e-02 9.4543e-01 1.0000e-10 1.0000e-10 1.0243e-02 7.5953e+00 + 7.7000e+00 -9.2472e+00 1.3298e-03 9.9867e-01 5.3917e-02 9.4608e-01 1.0000e-10 1.0000e-10 1.0247e-02 7.6953e+00 + 7.8000e+00 -9.2475e+00 1.3132e-03 9.9869e-01 5.3275e-02 9.4673e-01 1.0000e-10 1.0000e-10 1.0250e-02 7.7953e+00 + 7.9000e+00 -9.2478e+00 1.2969e-03 9.9870e-01 5.2648e-02 9.4735e-01 1.0000e-10 1.0000e-10 1.0253e-02 7.8953e+00 + 8.0000e+00 -9.2481e+00 1.2811e-03 9.9872e-01 5.2035e-02 9.4796e-01 1.0000e-10 1.0000e-10 1.0256e-02 7.9953e+00 + 8.1000e+00 -9.2484e+00 1.2657e-03 9.9873e-01 5.1437e-02 9.4856e-01 1.0000e-10 1.0000e-10 1.0259e-02 8.0953e+00 + 8.2000e+00 -9.2486e+00 1.2506e-03 9.9875e-01 5.0852e-02 9.4915e-01 1.0000e-10 1.0000e-10 1.0262e-02 8.1953e+00 + 8.3000e+00 -9.2489e+00 1.2359e-03 9.9876e-01 5.0281e-02 9.4972e-01 1.0000e-10 1.0000e-10 1.0265e-02 8.2953e+00 + 8.4000e+00 -9.2491e+00 1.2216e-03 9.9878e-01 4.9722e-02 9.5028e-01 1.0000e-10 1.0000e-10 1.0268e-02 8.3953e+00 + 8.5000e+00 -9.2494e+00 1.2075e-03 9.9879e-01 4.9175e-02 9.5082e-01 1.0000e-10 1.0000e-10 1.0271e-02 8.4953e+00 + 8.6000e+00 -9.2496e+00 1.1938e-03 9.9881e-01 4.8641e-02 9.5136e-01 1.0000e-10 1.0000e-10 1.0273e-02 8.5953e+00 + 8.7000e+00 -9.2499e+00 1.1804e-03 9.9882e-01 4.8117e-02 9.5188e-01 1.0000e-10 1.0000e-10 1.0276e-02 8.6953e+00 + 8.8000e+00 -9.2501e+00 1.1673e-03 9.9883e-01 4.7605e-02 9.5239e-01 1.0000e-10 1.0000e-10 1.0278e-02 8.7953e+00 + 8.9000e+00 -9.2503e+00 1.1544e-03 9.9885e-01 4.7104e-02 9.5290e-01 1.0000e-10 1.0000e-10 1.0281e-02 8.8953e+00 + 9.0000e+00 -9.2505e+00 1.1419e-03 9.9886e-01 4.6614e-02 9.5339e-01 1.0000e-10 1.0000e-10 1.0283e-02 8.9953e+00 + 9.1000e+00 -9.2507e+00 1.1296e-03 9.9887e-01 4.6133e-02 9.5387e-01 1.0000e-10 1.0000e-10 1.0286e-02 9.0953e+00 + 9.2000e+00 -9.2510e+00 1.1176e-03 9.9888e-01 4.5662e-02 9.5434e-01 1.0000e-10 1.0000e-10 1.0288e-02 9.1953e+00 + 9.3000e+00 -9.2512e+00 1.1059e-03 9.9889e-01 4.5201e-02 9.5480e-01 1.0000e-10 1.0000e-10 1.0291e-02 9.2953e+00 + 9.4000e+00 -9.2514e+00 1.0943e-03 9.9891e-01 4.4749e-02 9.5525e-01 1.0000e-10 1.0000e-10 1.0293e-02 9.3953e+00 + 9.5000e+00 -9.2516e+00 1.0831e-03 9.9892e-01 4.4306e-02 9.5569e-01 1.0000e-10 1.0000e-10 1.0295e-02 9.4953e+00 + 9.6000e+00 -9.2518e+00 1.0720e-03 9.9893e-01 4.3871e-02 9.5613e-01 1.0000e-10 1.0000e-10 1.0297e-02 9.5953e+00 + 9.7000e+00 -9.2519e+00 1.0612e-03 9.9894e-01 4.3445e-02 9.5655e-01 1.0000e-10 1.0000e-10 1.0299e-02 9.6953e+00 + 9.8000e+00 -9.2521e+00 1.0506e-03 9.9895e-01 4.3027e-02 9.5697e-01 1.0000e-10 1.0000e-10 1.0301e-02 9.7953e+00 + 9.9000e+00 -9.2523e+00 1.0402e-03 9.9896e-01 4.2618e-02 9.5738e-01 1.0000e-10 1.0000e-10 1.0304e-02 9.8953e+00 + 1.0000e+01 -9.2525e+00 1.0300e-03 9.9897e-01 4.2215e-02 9.5778e-01 1.0000e-10 1.0000e-10 1.0306e-02 9.9953e+00 diff --git a/phreeqc3-examples/ex11 b/phreeqc3-examples/ex11 new file mode 100644 index 00000000..963492ce --- /dev/null +++ b/phreeqc3-examples/ex11 @@ -0,0 +1,116 @@ +TITLE Example 11.--Transport and cation exchange. +SOLUTION 0 CaCl2 + units mmol/kgw + temp 25.0 + pH 7.0 charge + pe 12.5 O2(g) -0.68 + Ca 0.6 + Cl 1.2 +SOLUTION 1-40 Initial solution for column + units mmol/kgw + temp 25.0 + pH 7.0 charge + pe 12.5 O2(g) -0.68 + Na 1.0 + K 0.2 + N(5) 1.2 +END +EXCHANGE 1-40 + -equilibrate 1 + X 0.0011 +COPY cell 1 101 +END +ADVECTION + -cells 40 + -shifts 100 + -punch_cells 40 + -punch_frequency 1 + -print_cells 40 + -print_frequency 20 +PRINT; -reset false; -status false +SELECTED_OUTPUT + -file ex11adv.sel + -reset false + -step + -totals Na Cl K Ca +USER_PUNCH + -heading Pore_vol + 10 PUNCH (STEP_NO + .5) / 40. +USER_GRAPH 1 Example 11 + -chart_title "Using ADVECTION Data Block" + -headings Cl Na K Ca + -axis_titles "Pore volumes" "Millimoles per kilogram water" + -axis_scale x_axis 0 2.5 + -axis_scale y_axis 0 1.4 + -plot_concentration_vs time + -start + 10 x = (STEP_NO + 0.5) / cell_no + 20 PLOT_XY x, TOT("Cl")*1000, symbol = None + 30 PLOT_XY x, TOT("Na")*1000, symbol = None + 40 PLOT_XY x, TOT("K")*1000, symbol = None + 50 PLOT_XY x, TOT("Ca")*1000, symbol = None + 60 PUT(1, 1) + -end +COPY cell 101 1-40 +END +USER_GRAPH 1 + -detach +END +TRANSPORT + -cells 40 + -lengths 0.002 + -shifts 100 + -time_step 720.0 + -flow_direction forward + -boundary_conditions flux flux + -diffusion_coefficient 0.0e-9 + -dispersivities 0.002 + -correct_disp true + -punch_cells 40 + -punch_frequency 1 + -print_cells 40 + -print_frequency 20 +SELECTED_OUTPUT + -file ex11trn.sel + -reset false + -step + -totals Na Cl K Ca + -high_precision true +USER_GRAPH 2 Example 11 + -chart_title "Using TRANSPORT Data Block" + -headings Cl Na K Ca Cl_analytical + -axis_titles "Pore volumes" "Millimoles per kilogram water" + -axis_scale x_axis 0 2.5 + -axis_scale y_axis 0 1.4 +# -batch \temp\11.gif false # After saving, the chart on the monitor is closed. + -plot_concentration_vs time + 10 x = (STEP_NO + 0.5) / cell_no + 20 PLOT_XY x, TOT("Cl")*1000, symbol = Plus, symbol_size = 2 + 30 PLOT_XY x, TOT("Na")*1000, symbol = Plus, symbol_size = 2 + 40 PLOT_XY x, TOT("K") *1000, symbol = Plus, symbol_size = 2 + 50 PLOT_XY x, TOT("Ca")*1000, symbol = Plus, symbol_size = 2 +# calculate Cl_analytical... + 60 DATA 0.254829592, -0.284496736, 1.421413741, -1.453152027, 1.061405429, 0.3275911 + 70 READ a1, a2, a3, a4, a5, a6 + 80 Peclet = 0.08 / 0.002 + 90 z = (1 - x) / SQRT(4 * x / Peclet) + 100 PA = 0 + 110 GOSUB 2000 # calculate e_erfc = exp(PA) * erfc(z) + 120 e_erfc1 = e_erfc + 130 z = (1 + x) / SQRT(4 * x / Peclet) + 140 PA = Peclet + 150 GOSUB 2000 # calculate exp(PA) * erfc(z) + 160 y = 0.6 * (e_erfc1 + e_erfc) + 170 PLOT_XY x, y, line_width = 0, symbol = Circle, color = Red + 180 d = (y - TOT("Cl")*1000)^2 + 190 IF EXISTS(10) THEN PUT(d + GET(10), 10) ELSE PUT(d, 10) + 200 IF STEP_NO = 2 * CELL_NO THEN print 'SSQD for Cl after 2 Pore Volumes: ', GET(10), '(mmol/L)^2' + 210 END + 2000 REM calculate e_erfc = exp(PA) * erfc(z)... + 2010 sgz = SGN(z) + 2020 z = ABS(z) + 2050 b = 1 / (1 + a6 * z) + 2060 e_erfc = b * (a1 + b * (a2 + b * (a3 + b * (a4 + b * a5)))) * EXP(PA - (z * z)) + 2070 IF sgz = -1 THEN e_erfc = 2 * EXP(PA) - e_erfc + 2080 RETURN +END \ No newline at end of file diff --git a/phreeqc3-examples/ex11.out b/phreeqc3-examples/ex11.out new file mode 100644 index 00000000..6bb0667a --- /dev/null +++ b/phreeqc3-examples/ex11.out @@ -0,0 +1,217 @@ + Input file: ../examples/ex11 + Output file: ex11.out +Database file: ../database/phreeqc.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Example 11.--Transport and cation exchange. + SOLUTION 0 CaCl2 + units mmol/kgw + temp 25.0 + pH 7.0 charge + pe 12.5 O2(g) -0.68 + Ca 0.6 + Cl 1.2 + SOLUTION 1-40 Initial solution for column + units mmol/kgw + temp 25.0 + pH 7.0 charge + pe 12.5 O2(g) -0.68 + Na 1.0 + K 0.2 + N(5) 1.2 + END +----- +TITLE +----- + + Example 11.--Transport and cation exchange. + +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 0. CaCl2 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 6.000e-04 6.000e-04 + Cl 1.200e-03 1.200e-03 + +----------------------------Description of solution---------------------------- + + pH = 6.995 Charge balance + pe = 13.632 Equilibrium with O2(g) + Specific Conductance (µS/cm, 25°C) = 152 + Density (g/cm³) = 0.99710 + Volume (L) = 1.00298 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.800e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 6.950e-20 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = 4.519e-18 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 4 + Total H = 1.110124e+02 + Total O = 5.550675e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.058e-07 1.012e-07 -6.976 -6.995 -0.019 0.00 + OH- 1.049e-07 1.000e-07 -6.979 -7.000 -0.021 -4.10 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Ca 6.000e-04 + Ca+2 6.000e-04 4.983e-04 -3.222 -3.302 -0.081 -18.10 + CaOH+ 8.569e-10 8.174e-10 -9.067 -9.088 -0.020 (0) +Cl 1.200e-03 + Cl- 1.200e-03 1.144e-03 -2.921 -2.941 -0.021 18.08 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000 28.61 +O(0) 5.351e-04 + O2 2.675e-04 2.676e-04 -3.573 -3.572 0.000 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -41.30 -44.40 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + O2(g) -0.68 -3.57 -2.89 O2 Pressure 0.2 atm, phi 1.000 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 1. Initial solution for column + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + K 2.000e-04 2.000e-04 + N(5) 1.200e-03 1.200e-03 + Na 1.000e-03 1.000e-03 + +----------------------------Description of solution---------------------------- + + pH = 6.997 Charge balance + pe = 13.630 Equilibrium with O2(g) + Specific Conductance (µS/cm, 25°C) = 145 + Density (g/cm³) = 0.99711 + Volume (L) = 1.00301 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.200e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -9.247e-19 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -9.243e-17 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 3 + Total H = 1.110124e+02 + Total O = 5.551035e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.045e-07 1.007e-07 -6.981 -6.997 -0.016 0.00 + OH- 1.045e-07 1.005e-07 -6.981 -6.998 -0.017 -4.10 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000 28.61 +K 2.000e-04 + K+ 2.000e-04 1.923e-04 -3.699 -3.716 -0.017 9.01 +N(5) 1.200e-03 + NO3- 1.200e-03 1.154e-03 -2.921 -2.938 -0.017 29.49 +Na 1.000e-03 + Na+ 1.000e-03 9.621e-04 -3.000 -3.017 -0.017 -1.47 + NaOH 9.666e-21 9.668e-21 -20.015 -20.015 0.000 (0) +O(0) 5.351e-04 + O2 2.676e-04 2.676e-04 -3.573 -3.572 0.000 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -41.30 -44.40 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + O2(g) -0.68 -3.57 -2.89 O2 Pressure 0.2 atm, phi 1.000 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + + EXCHANGE 1-40 + equilibrate 1 + X 0.0011 + COPY cell 1 101 + END +------------------------------------------------------- +Beginning of initial exchange-composition calculations. +------------------------------------------------------- + +Exchange 1. + +X 1.100e-03 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 5.507e-04 5.507e-04 5.006e-01 -0.017 + NaX 5.493e-04 5.493e-04 4.994e-01 -0.017 + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 3. +------------------------------------ + + ADVECTION + cells 40 + shifts 100 + punch_cells 40 + punch_frequency 1 + print_cells 40 + print_frequency 20 + PRINT + reset false +WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 40. +WARNING: Dispersivities were read for 1 cells. Last value is used till cell 40. +------------------------------- +End of Run after 1.969 Seconds. +------------------------------- + diff --git a/phreeqc3-examples/ex11adv.sel b/phreeqc3-examples/ex11adv.sel new file mode 100644 index 00000000..0ab333e2 --- /dev/null +++ b/phreeqc3-examples/ex11adv.sel @@ -0,0 +1,101 @@ + step Na Cl K Ca Pore_vol + 1 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 3.7500e-02 + 2 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 6.2500e-02 + 3 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 8.7500e-02 + 4 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 1.1250e-01 + 5 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 1.3750e-01 + 6 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 1.6250e-01 + 7 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 1.8750e-01 + 8 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 2.1250e-01 + 9 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 2.3750e-01 + 10 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 2.6250e-01 + 11 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 2.8750e-01 + 12 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 3.1250e-01 + 13 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 3.3750e-01 + 14 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 3.6250e-01 + 15 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 3.8750e-01 + 16 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 4.1250e-01 + 17 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 4.3750e-01 + 18 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 4.6250e-01 + 19 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 4.8750e-01 + 20 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 5.1250e-01 + 21 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 5.3750e-01 + 22 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 5.6250e-01 + 23 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 5.8750e-01 + 24 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 6.1250e-01 + 25 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 6.3750e-01 + 26 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 6.6250e-01 + 27 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 6.8750e-01 + 28 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 7.1250e-01 + 29 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 7.3750e-01 + 30 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 7.6250e-01 + 31 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 7.8750e-01 + 32 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 8.1250e-01 + 33 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 8.3750e-01 + 34 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 8.6250e-01 + 35 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 8.8750e-01 + 36 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 9.1250e-01 + 37 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 9.3750e-01 + 38 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 9.6250e-01 + 39 1.0000e-03 0.0000e+00 2.0000e-04 0.0000e+00 9.8750e-01 + 40 1.0000e-03 1.2000e-03 2.0000e-04 0.0000e+00 1.0125e+00 + 41 1.0000e-03 1.2000e-03 2.0000e-04 0.0000e+00 1.0375e+00 + 42 1.0000e-03 1.2000e-03 2.0000e-04 0.0000e+00 1.0625e+00 + 43 1.0000e-03 1.2000e-03 2.0000e-04 0.0000e+00 1.0875e+00 + 44 1.0000e-03 1.2000e-03 2.0000e-04 0.0000e+00 1.1125e+00 + 45 1.0000e-03 1.2000e-03 2.0000e-04 0.0000e+00 1.1375e+00 + 46 1.0000e-03 1.2000e-03 2.0000e-04 0.0000e+00 1.1625e+00 + 47 1.0000e-03 1.2000e-03 2.0000e-04 0.0000e+00 1.1875e+00 + 48 1.0000e-03 1.2000e-03 2.0000e-04 0.0000e+00 1.2125e+00 + 49 1.0000e-03 1.2000e-03 2.0000e-04 0.0000e+00 1.2375e+00 + 50 1.0000e-03 1.2000e-03 2.0000e-04 0.0000e+00 1.2625e+00 + 51 1.0000e-03 1.2000e-03 2.0000e-04 0.0000e+00 1.2875e+00 + 52 1.0000e-03 1.2000e-03 2.0000e-04 0.0000e+00 1.3125e+00 + 53 1.0000e-03 1.2000e-03 2.0000e-04 0.0000e+00 1.3375e+00 + 54 9.9998e-04 1.2000e-03 2.0002e-04 0.0000e+00 1.3625e+00 + 55 9.9993e-04 1.2000e-03 2.0007e-04 0.0000e+00 1.3875e+00 + 56 9.9969e-04 1.2000e-03 2.0031e-04 0.0000e+00 1.4125e+00 + 57 9.9860e-04 1.2000e-03 2.0140e-04 0.0000e+00 1.4375e+00 + 58 9.9376e-04 1.2000e-03 2.0624e-04 0.0000e+00 1.4625e+00 + 59 9.7266e-04 1.2000e-03 2.2734e-04 0.0000e+00 1.4875e+00 + 60 8.8947e-04 1.2000e-03 3.1053e-04 0.0000e+00 1.5125e+00 + 61 6.5396e-04 1.2000e-03 5.4604e-04 0.0000e+00 1.5375e+00 + 62 3.1876e-04 1.2000e-03 8.8124e-04 0.0000e+00 1.5625e+00 + 63 1.0663e-04 1.2000e-03 1.0934e-03 0.0000e+00 1.5875e+00 + 64 2.9829e-05 1.2000e-03 1.1702e-03 0.0000e+00 1.6125e+00 + 65 7.8763e-06 1.2000e-03 1.1921e-03 1.2216e-27 1.6375e+00 + 66 2.0460e-06 1.2000e-03 1.1980e-03 1.8112e-25 1.6625e+00 + 67 5.2878e-07 1.2000e-03 1.1995e-03 2.6557e-23 1.6875e+00 + 68 1.3629e-07 1.2000e-03 1.1999e-03 3.9376e-21 1.7125e+00 + 69 3.5021e-08 1.2000e-03 1.2000e-03 5.8912e-19 1.7375e+00 + 70 8.9558e-09 1.2000e-03 1.2000e-03 8.8181e-17 1.7625e+00 + 71 2.2719e-09 1.2000e-03 1.2000e-03 1.3080e-14 1.7875e+00 + 72 5.6835e-10 1.2000e-03 1.2000e-03 1.9126e-12 1.8125e+00 + 73 1.3869e-10 1.2000e-03 1.2000e-03 2.7576e-10 1.8375e+00 + 74 3.2281e-11 1.2000e-03 1.1999e-03 3.9374e-08 1.8625e+00 + 75 6.7673e-12 1.2000e-03 1.1890e-03 5.4946e-06 1.8875e+00 + 76 8.0510e-13 1.2000e-03 7.0494e-04 2.4753e-04 1.9125e+00 + 77 2.1968e-14 1.2000e-03 9.6079e-05 5.5196e-04 1.9375e+00 + 78 4.1771e-16 1.2000e-03 9.1269e-06 5.9544e-04 1.9625e+00 + 79 7.6748e-18 1.2000e-03 8.3782e-07 5.9958e-04 1.9875e+00 + 80 1.4057e-19 1.2000e-03 7.6671e-08 5.9996e-04 2.0125e+00 + 81 2.5740e-21 1.2000e-03 7.0147e-09 6.0000e-04 2.0375e+00 + 82 4.7052e-23 1.2000e-03 6.4179e-10 6.0000e-04 2.0625e+00 + 83 8.2642e-25 1.2000e-03 5.8722e-11 6.0000e-04 2.0875e+00 + 84 0.0000e+00 1.2000e-03 5.3731e-12 6.0000e-04 2.1125e+00 + 85 0.0000e+00 1.2000e-03 4.9168e-13 6.0000e-04 2.1375e+00 + 86 0.0000e+00 1.2000e-03 4.4995e-14 6.0000e-04 2.1625e+00 + 87 0.0000e+00 1.2000e-03 4.1178e-15 6.0000e-04 2.1875e+00 + 88 0.0000e+00 1.2000e-03 3.7689e-16 6.0000e-04 2.2125e+00 + 89 0.0000e+00 1.2000e-03 3.4497e-17 6.0000e-04 2.2375e+00 + 90 0.0000e+00 1.2000e-03 3.1579e-18 6.0000e-04 2.2625e+00 + 91 0.0000e+00 1.2000e-03 2.8916e-19 6.0000e-04 2.2875e+00 + 92 0.0000e+00 1.2000e-03 2.6481e-20 6.0000e-04 2.3125e+00 + 93 0.0000e+00 1.2000e-03 2.4261e-21 6.0000e-04 2.3375e+00 + 94 0.0000e+00 1.2000e-03 2.2288e-22 6.0000e-04 2.3625e+00 + 95 0.0000e+00 1.2000e-03 2.1592e-23 6.0000e-04 2.3875e+00 + 96 0.0000e+00 1.2000e-03 2.0276e-24 6.0000e-04 2.4125e+00 + 97 0.0000e+00 1.2000e-03 1.6673e-25 6.0000e-04 2.4375e+00 + 98 0.0000e+00 1.2000e-03 0.0000e+00 6.0000e-04 2.4625e+00 + 99 0.0000e+00 1.2000e-03 0.0000e+00 6.0000e-04 2.4875e+00 + 100 0.0000e+00 1.2000e-03 0.0000e+00 6.0000e-04 2.5125e+00 diff --git a/phreeqc3-examples/ex11trn.sel b/phreeqc3-examples/ex11trn.sel new file mode 100644 index 00000000..c147c07b --- /dev/null +++ b/phreeqc3-examples/ex11trn.sel @@ -0,0 +1,102 @@ + step Na Cl K Ca Pore_vol + 0 1.000000000001e-03 0.000000000000e+00 2.000000000001e-04 0.000000000000e+00 1.250000000000e-02 + 1 1.000000000001e-03 0.000000000000e+00 2.000000000001e-04 0.000000000000e+00 3.750000000000e-02 + 2 1.000000000001e-03 0.000000000000e+00 2.000000000001e-04 0.000000000000e+00 6.250000000000e-02 + 3 1.000000000001e-03 0.000000000000e+00 2.000000000001e-04 0.000000000000e+00 8.750000000000e-02 + 4 1.000000000001e-03 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temperature should equal Na-conc in mmol/l. +SOLUTION 0 24.0 mM KNO3 + units mol/kgw + temp 0 # Incoming solution 0C + pH 7.0 + pe 12.0 O2(g) -0.67 + K 24.e-3 + N(5) 24.e-3 +SOLUTION 1-60 0.001 mM KCl + units mol/kgw + temp 25 # Column is at 25C + pH 7.0 + pe 12.0 O2(g) -0.67 + K 1e-6 + Cl 1e-6 +EXCHANGE_SPECIES + Na+ + X- = NaX + log_k 0.0 + -gamma 4.0 0.075 + + H+ + X- = HX + log_k -99. + -gamma 9.0 0.0 + + K+ + X- = KX + log_k 0.0 + gamma 3.5 0.015 +EXCHANGE 1-60 + KX 0.048 +PRINT + -reset false + -selected_output false + -status false +SELECTED_OUTPUT + -file ex12.sel + -reset false + -dist true + -high_precision true + -temp true +USER_PUNCH + -head Na_mmol K_mmol Cl_mmol + 10 PUNCH TOT("Na")*1000, TOT("K")*1000, TOT("Cl")*1000 +TRANSPORT # Make column temperature 0C, displace Cl + -cells 60 + -shifts 60 + -flow_direction forward + -boundary_conditions flux flux + -lengths 0.333333 + -dispersivities 0.0 # No dispersion + -diffusion_coefficient 0.0 # No diffusion + -thermal_diffusion 1.0 # No retardation for heat +END +SOLUTION 0 Fixed temp 24C, and NaCl conc (first type boundary cond) at inlet + units mol/kgw + temp 24 + pH 7.0 + pe 12.0 O2(g) -0.67 + Na 24.e-3 + Cl 24.e-3 +SOLUTION 58-60 Same as soln 0 in cell 20 at closed column end (second type boundary cond) + units mol/kgw + temp 24 + pH 7.0 + pe 12.0 O2(g) -0.67 + Na 24.e-3 + Cl 24.e-3 +EXCHANGE 58-60 + NaX 0.048 +PRINT + -selected_output true +TRANSPORT # Diffuse 24C, NaCl solution from column end + -shifts 1 + -flow_direction diffusion + -boundary_conditions constant closed + -thermal_diffusion 3.0 # heat is retarded equal to Na + -diffusion_coefficient 0.3e-9 # m^2/s + -time_step 1.0e+10 # 317 years give 19 mixes +USER_GRAPH 1 Example 12 + -headings Na Cl Temp Analytical + -chart_title "Diffusion of Solutes and Heat" + -axis_titles "Distance, in meters" "Millimoles per kilogram water", "Degrees celsius" + -axis_scale x_axis 0 20 + -axis_scale y_axis 0 25 + -axis_scale sy_axis 0 25 + -initial_solutions false + -plot_concentration_vs x + -start + 10 x = DIST + 20 PLOT_XY x, TOT("Na")*1000, symbol = Plus + 30 PLOT_XY x, TOT("Cl")*1000, symbol = Plus + 40 PLOT_XY x, TC, symbol = XCross, color = Magenta, symbol_size = 8, y-axis 2 + 50 if (x > 10 OR SIM_TIME <= 0) THEN END + 60 DATA 0.254829592, -0.284496736, 1.421413741, -1.453152027, 1.061405429, 0.3275911 + 70 READ a1, a2, a3, a4, a5, a6 +# Calculate and plot Cl analytical... + 80 z = x / (2 * SQRT(3e-10 * SIM_TIME / 1.0)) + 90 GOSUB 2000 + 100 PLOT_XY x, 24 * erfc, color = Blue, symbol = Circle, symbol_size = 10,\ + line_width = 0 +# Calculate and plot 3 times retarded Na and temperature analytical... + 110 z = z * SQRT(3.0) + 120 GOSUB 2000 + 130 PLOT_XY x, 24 * erfc, color = Blue, symbol = Circle, symbol_size = 10,\ + line_width = 0 + 140 END + 2000 REM calculate erfc... + 2050 b = 1 / (1 + a6 * z) + 2060 erfc = b * (a1 + b * (a2 + b * (a3 + b * (a4 + b * a5)))) * EXP(-(z * z)) + 2080 RETURN + -end +END \ No newline at end of file diff --git a/phreeqc3-examples/ex12.out b/phreeqc3-examples/ex12.out new file mode 100644 index 00000000..cdc1e3be --- /dev/null +++ b/phreeqc3-examples/ex12.out @@ -0,0 +1,58 @@ + Input file: ../examples/ex12 + Output file: ex12.out +Database file: ../database/phreeqc.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Example 12.--Advective and diffusive transport of heat and solutes. + Two different boundary conditions at column ends. + After diffusion temperature should equal Na-conc in mmol/l. + SOLUTION 0 24.0 mM KNO3 + units mol/kgw + temp 0 # Incoming solution 0C + pH 7.0 + pe 12.0 O2(g) -0.67 + K 24.e-3 + N(5) 24.e-3 + SOLUTION 1-60 0.001 mM KCl + units mol/kgw + temp 25 # Column is at 25C + pH 7.0 + pe 12.0 O2(g) -0.67 + K 1e-6 + Cl 1e-6 + EXCHANGE_SPECIES + Na+ + X- = NaX + log_k 0.0 + gamma 4.0 0.075 + H+ + X- = HX + log_k -99. + gamma 9.0 0.0 + K+ + X- = KX + log_k 0.0 + gamma 3.5 0.015 + EXCHANGE 1-60 + KX 0.048 + PRINT + reset false +WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 60. +WARNING: Dispersivities were read for 1 cells. Last value is used till cell 60. +------------------------------- +End of Run after 0.695 Seconds. +------------------------------- + diff --git a/phreeqc3-examples/ex12.sel b/phreeqc3-examples/ex12.sel new file mode 100644 index 00000000..ef0cd86c --- /dev/null +++ b/phreeqc3-examples/ex12.sel @@ -0,0 +1,124 @@ + dist_x temp Na_mmol K_mmol Cl_mmol + -99 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 + -99 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 + -99 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 + 0.166667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 + 0.499999 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 + 0.833333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 + 1.16667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 + 1.5 0.000000000000e+00 0.000000000000e+00 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--- /dev/null +++ b/phreeqc3-examples/ex12a @@ -0,0 +1,148 @@ +TITLE Example 12a.--Advective and diffusive transport of heat and solutes. + Constant boundary condition at one end, closed at other. + The problem is designed so that temperature should equal Na-conc + (in mmol/kgw) after diffusion. Compares with analytical solution + for 20-cell and 60-cell models. +EXCHANGE_SPECIES + Na+ + X- = NaX + log_k 0.0 + -gamma 4.0 0.075 + H+ + X- = HX + log_k -99. + -gamma 9.0 0.0 + K+ + X- = KX + log_k 0.0 + -gamma 3.5 0.015 +# +# 20-cell model, initial conditions +# +SOLUTION 0 Fixed temp 24C, and NaCl conc (first type boundary cond) at inlet + units mol/kgw + temp 24 + pH 7.0 + pe 12.0 O2(g) -0.67 + Na 24.e-3 + Cl 24.e-3 +SOLUTION 1-19 24.0 mM KNO3 + units mol/kgw + temp 0 # Incoming solution 0C + pH 7.0 + pe 12.0 O2(g) -0.67 + K 24.e-3 + N(5) 24.e-3 +EXCHANGE 1-19 + KX 0.048 +SOLUTION 20 Same as soln 0 in cell 20 at closed column end (second type boundary cond) + units mol/kgw + temp 24 + pH 7.0 + pe 12.0 O2(g) -0.67 + Na 24.e-3 + Cl 24.e-3 +EXCHANGE 20 + NaX 0.048 +PRINT + -reset false + -echo_input true + -status false +COPY solution 20 58-60 # for 60-cell model +COPY exchange 20 58-60 # for 60-cell model +END +# +# 20-cell model, transport +# +TRANSPORT # Diffuse 24C, NaCl solution from column ends + -cells 20 + -shifts 1 + -flow_direction diffusion + -boundary_conditions constant closed + -lengths 1.0 + -thermal_diffusion 3.0 # Heat is retarded equal to Na + -dispersivities 0.0 # No dispersion + -diffusion_coefficient 0.3e-9 # m^2/s + -time_step 1.0e+10 # 317 years, 19 substeps will be used +SELECTED_OUTPUT + -file ex12a.sel + -high_precision true + -reset false + -distance true + -temperature true +USER_PUNCH + -head Na_mmol K_mmol Cl_mmol error_Cl error_Na + 10 PUNCH TOT("Na")*1000, TOT("K")*1000, TOT("Cl")*1000 +# +# Calculate deviation from analytical solution for Cl and Na +# + 20 x = DIST + 30 if (x > 8.5 OR SIM_TIME <= 0) THEN END + 40 IF (ABS(x MOD 0.5) > 1e-3) OR (TC <= 0) THEN END + 50 DATA 0.254829592, -0.284496736, 1.421413741, -1.453152027, 1.061405429, 0.3275911 + 60 READ a1, a2, a3, a4, a5, a6 + 70 REM calculate error in Cl + 80 z = x / (2*SQRT(3e-10 * SIM_TIME / 1.0)) + 90 GOSUB 2000 # erfc(z)... + 100 erfc_Cl = erfc + 110 REM calculate error in Na, 3 times retarded + 120 z = z * SQRT(3.0) + 130 GOSUB 2000 # erfc(z)... + 140 erfc_Na = erfc + 150 REM punch results + 160 error_Cl = 0.024 * erfc_Cl - TOT("Cl") + 170 error_Na = 0.024 * erfc_Na - TOT("Na") + 180 PUNCH error_Cl, error_Na + 190 REM store results + 200 j = x - 0.5 + 210 PUT(error_Cl, SIM_NO, j, 1) + 220 PUT(error_Na, SIM_NO, j, 2) + 500 END + 2000 REM calculate erfc... + 2050 b = 1 / (1 + a6 * z) + 2060 erfc = b * (a1 + b * (a2 + b * (a3 + b * (a4 + b * a5)))) * EXP(-(z * z)) + 2080 RETURN + +END +# +# 60-cell model, initial conditions, when not copied from 20-cell model +# +SELECTED_OUTPUT + -active false # See also PRINT; selected_output false +SOLUTION 1-57 24.0 mM KNO3 + units mol/kgw + temp 0 # Incoming solution 0C + pH 7.0 + pe 12.0 O2(g) -0.67 + K 24.e-3 + N(5) 24.e-3 +EXCHANGE 1-57 + KX 0.048 +END +# +# 60-cell model, transport +# +TRANSPORT # no need to redefine parameters that don't change from 20 cell model + -cells 60 + -lengths 0.33333333333333333 + -punch_cells 1-60 +SELECTED_OUTPUT + -active true # See also PRINT; selected_output false +END +# +# Print comparison with analytical solution for +# Cl and Na in 20-cell and 60-cell models +# +SOLUTION # Initial solution calculation for pure water + # A calculation is needed to invoke USER_PRINT +PRINT + -reset false # Initial solution calculation not printed + -echo_input true + -user_print true + -high_precision false # formerly USER_PRINT precision controlled by SELECTED_OUTPUT +USER_PRINT + 10 PRINT " Error in Cl concentration Error in Na concentration" + 20 PRINT " ------------------------- -------------------------" + 30 PRINT " Distance 20-cell 60-cell 20-cell 60-cell" + 40 PRINT " " + 50 FOR j = 0 TO 8 + 60 PRINT j + 0.5, GET(2, j, 1), GET(4, j, 1), GET(2, j, 2), GET(4, j, 2) + 70 NEXT j +END diff --git a/phreeqc3-examples/ex12a.out b/phreeqc3-examples/ex12a.out new file mode 100644 index 00000000..c01b5c9d --- /dev/null +++ b/phreeqc3-examples/ex12a.out @@ -0,0 +1,170 @@ + Input file: ../examples/ex12a + Output file: ex12a.out +Database file: ../database/phreeqc.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Example 12a.--Advective and diffusive transport of heat and solutes. + Constant boundary condition at one end, closed at other. + The problem is designed so that temperature should equal Na-conc + (in mmol/kgw) after diffusion. Compares with analytical solution + for 20-cell and 60-cell models. + EXCHANGE_SPECIES + Na+ + X- = NaX + log_k 0.0 + gamma 4.0 0.075 + H+ + X- = HX + log_k -99. + gamma 9.0 0.0 + K+ + X- = KX + log_k 0.0 + gamma 3.5 0.015 + SOLUTION 0 Fixed temp 24C, and NaCl conc (first type boundary cond) at inlet + units mol/kgw + temp 24 + pH 7.0 + pe 12.0 O2(g) -0.67 + Na 24.e-3 + Cl 24.e-3 + SOLUTION 1-19 24.0 mM KNO3 + units mol/kgw + temp 0 # Incoming solution 0C + pH 7.0 + pe 12.0 O2(g) -0.67 + K 24.e-3 + N(5) 24.e-3 + EXCHANGE 1-19 + KX 0.048 + SOLUTION 20 Same as soln 0 in cell 20 at closed column end (second type boundary cond) + units mol/kgw + temp 24 + pH 7.0 + pe 12.0 O2(g) -0.67 + Na 24.e-3 + Cl 24.e-3 + EXCHANGE 20 + NaX 0.048 + PRINT + reset false + status false + COPY solution 20 58-60 # for 60-cell model + COPY exchange 20 58-60 # for 60-cell model + END + TRANSPORT # Diffuse 24C, NaCl solution from column ends + cells 20 + shifts 1 + flow_direction diffusion + boundary_conditions constant closed + lengths 1.0 + thermal_diffusion 3.0 # Heat is retarded equal to Na + dispersivities 0.0 # No dispersion + diffusion_coefficient 0.3e-9 # m^2/s + time_step 1.0e+10 # 317 years, 19 substeps will be used + SELECTED_OUTPUT +WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20. +WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. + file ex12a.sel + high_precision true + reset false + distance true + temperature true + USER_PUNCH + heading Na_mmol K_mmol Cl_mmol error_Cl error_Na + 10 PUNCH TOT("Na")*1000, TOT("K")*1000, TOT("Cl")*1000 + 20 x = DIST + 30 if (x > 8.5 OR SIM_TIME <= 0) THEN END + 40 IF (ABS(x MOD 0.5) > 1e-3) OR (TC <= 0) THEN END + 50 DATA 0.254829592, -0.284496736, 1.421413741, -1.453152027, 1.061405429, 0.3275911 + 60 READ a1, a2, a3, a4, a5, a6 + 70 REM calculate error in Cl + 80 z = x / (2*SQRT(3e-10 * SIM_TIME / 1.0)) + 90 GOSUB 2000 # erfc(z)... + 100 erfc_Cl = erfc + 110 REM calculate error in Na, 3 times retarded + 120 z = z * SQRT(3.0) + 130 GOSUB 2000 # erfc(z)... + 140 erfc_Na = erfc + 150 REM punch results + 160 error_Cl = 0.024 * erfc_Cl - TOT("Cl") + 170 error_Na = 0.024 * erfc_Na - TOT("Na") + 180 PUNCH error_Cl, error_Na + 190 REM store results + 200 j = x - 0.5 + 210 PUT(error_Cl, SIM_NO, j, 1) + 220 PUT(error_Na, SIM_NO, j, 2) + 500 END + 2000 REM calculate erfc... + 2050 b = 1 / (1 + a6 * z) + 2060 erfc = b * (a1 + b * (a2 + b * (a3 + b * (a4 + b * a5)))) * EXP(-(z * z)) + 2080 RETURN + END + SELECTED_OUTPUT + active false # See also PRINT; selected_output false + SOLUTION 1-57 24.0 mM KNO3 + units mol/kgw + temp 0 # Incoming solution 0C + pH 7.0 + pe 12.0 O2(g) -0.67 + K 24.e-3 + N(5) 24.e-3 + EXCHANGE 1-57 + KX 0.048 + END + TRANSPORT # no need to redefine parameters that don't change from 20 cell model + cells 60 + lengths 0.33333333333333333 + punch_cells 1-60 + SELECTED_OUTPUT +WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 60. +WARNING: No dispersivities were read; disp = 0 assumed. + active true # See also PRINT; selected_output false + END + SOLUTION # Initial solution calculation for pure water + PRINT + reset false # Initial solution calculation not printed + user_print true + high_precision false # formerly USER_PRINT precision controlled by SELECTED_OUTPUT + USER_PRINT + 10 PRINT " Error in Cl concentration Error in Na concentration" + 20 PRINT " ------------------------- -------------------------" + 30 PRINT " Distance 20-cell 60-cell 20-cell 60-cell" + 40 PRINT " " + 50 FOR j = 0 TO 8 + 60 PRINT j + 0.5, GET(2, j, 1), GET(4, j, 1), GET(2, j, 2), GET(4, j, 2) + 70 NEXT j + END +----------------------------------User print----------------------------------- + + Error in Cl concentration Error in Na concentration + ------------------------- ------------------------- + Distance 20-cell 60-cell 20-cell 60-cell + + 5.0000e-01 4.3817e-06 9.0009e-08 5.0683e-04 3.9986e-05 + 1.5000e+00 1.7304e-05 1.0407e-06 5.1271e-04 5.7063e-05 + 2.5000e+00 3.5613e-05 3.2028e-06 9.1860e-05 1.6175e-05 + 3.5000e+00 4.9599e-05 5.2170e-06 -3.6825e-05 -3.3665e-06 + 4.5000e+00 5.0063e-05 5.6393e-06 -1.9684e-05 -2.4769e-06 + 5.5000e+00 3.8208e-05 4.4560e-06 -4.0513e-06 -4.9123e-07 + 6.5000e+00 2.2627e-05 2.6979e-06 -4.8731e-07 -4.8141e-08 + 7.5000e+00 1.0547e-05 1.2626e-06 -3.9008e-08 -2.6645e-09 + 8.5000e+00 3.8231e-06 2.9867e-07 -2.2212e-09 -8.8983e-11 + +------------------------------- +End of Run after 0.619 Seconds. +------------------------------- + diff --git a/phreeqc3-examples/ex12a.sel b/phreeqc3-examples/ex12a.sel new file mode 100644 index 00000000..9a045c61 --- /dev/null +++ b/phreeqc3-examples/ex12a.sel @@ -0,0 +1,162 @@ + dist_x temp Na_mmol K_mmol Cl_mmol error_Cl error_Na + 0.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 + 1.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 + 2.5 0.000000000000e+00 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1.247719247117e+01 1.247409469918e+01 1.152590530046e+01 7.589588377779e+00 + -99 2.500000000000e+01 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 diff --git a/phreeqc3-examples/ex13a b/phreeqc3-examples/ex13a new file mode 100644 index 00000000..129b568c --- /dev/null +++ b/phreeqc3-examples/ex13a @@ -0,0 +1,72 @@ +TITLE Example 13A.--1 mmol/L NaCl/NO3 enters column with stagnant zones. + Implicit definition of first-order exchange model. +SOLUTION 0 # 1 mmol/L NaCl + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + Na 1.0 # Na has Retardation = 2 + Cl 1.0 # Cl has Retardation = 1, stagnant exchange + N(5) 1.0 # NO3 is conservative +# charge imbalance is no problem ... +END +SOLUTION 1-41 # Column with KNO3 + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + K 1.0 + N(5) 1.0 +EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX + K+ + X- = KX + log_k 0.0 + -gamma 3.5 0.015 +EXCHANGE 1-41 + -equil 1 + X 1.e-3 +END +PRINT + -reset false + -echo_input true + -status false +TRANSPORT + -cells 20 + -shifts 5 + -flow_direction forward + -time_step 3600 + -boundary_conditions flux flux + -diffusion_coefficient 0.0 + -lengths 0.1 + -dispersivities 0.015 + -stagnant 1 6.8e-6 0.3 0.1 +# 1 stagnant layer^, ^alpha, ^epsil(m), ^epsil(im) +END +SOLUTION 0 # Original solution with KNO3 reenters + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + K 1.0 + N(5) 1.0 +END +SELECTED_OUTPUT + -file ex13a.sel + -reset false + -solution + -distance true +USER_PUNCH + -headings Cl_mmol Na_mmol + 10 PUNCH TOT("Cl")*1000, TOT("Na")*1000 +TRANSPORT + -shifts 10 + -punch_cells 1-20 + -punch_frequency 10 +USER_GRAPH 1 Example 13A + -headings Distance Na Cl + -chart_title "Dual Porosity, First-Order Exchange with Implicit Mixing Factors" + -axis_titles "Distance, in meters" "Millimoles per kilogram water" + -axis_scale x_axis 0 2 + -axis_scale y_axis 0 0.8 + -plot_concentration_vs x + -start + 10 GRAPH_X DIST + 20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000 + -end +END diff --git a/phreeqc3-examples/ex13a.out b/phreeqc3-examples/ex13a.out new file mode 100644 index 00000000..adfca8f5 --- /dev/null +++ b/phreeqc3-examples/ex13a.out @@ -0,0 +1,342 @@ + Input file: ../examples/ex13a + Output file: ex13a.out +Database file: ../database/phreeqc.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Example 13A.--1 mmol/L NaCl/NO3 enters column with stagnant zones. + Implicit definition of first-order exchange model. + SOLUTION 0 # 1 mmol/L NaCl + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + Na 1.0 # Na has Retardation = 2 + Cl 1.0 # Cl has Retardation = 1, stagnant exchange + N(5) 1.0 # NO3 is conservative + END +----- +TITLE +----- + + Example 13A.--1 mmol/L NaCl/NO3 enters column with stagnant zones. + Implicit definition of first-order exchange model. + +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 0. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.000e-03 1.000e-03 + N(5) 1.000e-03 1.000e-03 + Na 1.000e-03 1.000e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 13.622 Equilibrium with O2(g) + Specific Conductance (µS/cm, 25°C) = 191 + Density (g/cm³) = 0.99712 + Volume (L) = 1.00302 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.500e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.549e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.000e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -33.33 + Iterations = 3 + Total H = 1.110124e+02 + Total O = 5.550973e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.057e-07 1.012e-07 -6.976 -6.995 -0.019 -4.10 + H+ 1.042e-07 1.000e-07 -6.982 -7.000 -0.018 0.00 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +Cl 1.000e-03 + Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 18.08 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 +N(5) 1.000e-03 + NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.50 +Na 1.000e-03 + Na+ 1.000e-03 9.580e-04 -3.000 -3.019 -0.019 -1.47 + NaOH 9.693e-21 9.696e-21 -20.014 -20.013 0.000 (0) +O(0) 5.110e-04 + O2 2.555e-04 2.556e-04 -3.593 -3.592 0.000 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -41.29 -44.39 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + Halite -7.61 -6.04 1.57 NaCl + O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + + SOLUTION 1-41 # Column with KNO3 + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + K 1.0 + N(5) 1.0 + EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX + K+ + X- = KX + log_k 0.0 + gamma 3.5 0.015 + EXCHANGE 1-41 + equilibrate 1 + X 1.e-3 + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + K 1.000e-03 1.000e-03 + N(5) 1.000e-03 1.000e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 13.622 Equilibrium with O2(g) + Specific Conductance (µS/cm, 25°C) = 140 + Density (g/cm³) = 0.99711 + Volume (L) = 1.00301 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.000e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.450e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.450e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 3 + Total H = 1.110124e+02 + Total O = 5.550973e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.049e-07 1.012e-07 -6.979 -6.995 -0.016 -4.11 + H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 +K 1.000e-03 + K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01 +N(5) 1.000e-03 + NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.49 +O(0) 5.111e-04 + O2 2.555e-04 2.556e-04 -3.593 -3.592 0.000 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -41.29 -44.39 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------------------------------------------- +Beginning of initial exchange-composition calculations. +------------------------------------------------------- + +Exchange 1. + +X 1.000e-03 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 1.000e-03 1.000e-03 1.000e+00 -0.016 + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. +Using exchange 1. Exchange assemblage after simulation 2. + +-----------------------------Exchange composition------------------------------ + +X 1.000e-03 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 1.000e-03 1.000e-03 1.000e+00 -0.016 + NH4X 5.034e-63 5.034e-63 5.034e-60 -0.016 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + K 1.000e-03 1.000e-03 + N 1.000e-03 1.000e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 13.622 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 140 + Density (g/cm³) = 0.99711 + Volume (L) = 1.00301 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.000e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.450e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.450e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 0 + Total H = 1.110124e+02 + Total O = 5.550973e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.049e-07 1.012e-07 -6.979 -6.995 -0.016 -4.11 + H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 +K 1.000e-03 + K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01 +N(-3) 0.000e+00 + NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.96 + NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.42 +N(0) 1.351e-19 + N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29 +N(3) 2.120e-16 + NO2- 2.120e-16 2.045e-16 -15.674 -15.689 -0.016 24.97 +N(5) 1.000e-03 + NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.49 +O(0) 5.111e-04 + O2 2.555e-04 2.556e-04 -3.593 -3.592 0.000 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -41.29 -44.39 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -15.99 -19.17 -3.18 N2 + NH3(g) -66.95 -65.16 1.80 NH3 + O2(g) -0.70 -3.59 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 3. +------------------------------------ + + PRINT + reset false + status false + TRANSPORT + cells 20 + shifts 5 + flow_direction forward + time_step 3600 + boundary_conditions flux flux + diffusion_coefficient 0.0 + lengths 0.1 + dispersivities 0.015 + stagnant 1 6.8e-6 0.3 0.1 + END +WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20. +WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. + SOLUTION 0 # Original solution with KNO3 reenters + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + K 1.0 + N(5) 1.0 + END + SELECTED_OUTPUT + file ex13a.sel + reset false + solution + distance true + USER_PUNCH + headings Cl_mmol Na_mmol + 10 PUNCH TOT("Cl")*1000, TOT("Na")*1000 + TRANSPORT + shifts 10 + punch_cells 1-20 + punch_frequency 10 + USER_GRAPH 1 Example 13A + -headings Distance Na Cl + -chart_title "Dual Porosity, First-Order Exchange with Implicit Mixing Factors" + -axis_titles "Distance, in meters" "Millimoles per kilogram water" + -axis_scale x_axis 0 2 + -axis_scale y_axis 0 0.8 + -plot_concentration_vs x + -start + 10 GRAPH_X DIST + 20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000 + -end + END +------------------------------- +End of Run after 0.107 Seconds. +------------------------------- + diff --git a/phreeqc3-examples/ex13a.sel b/phreeqc3-examples/ex13a.sel new file mode 100644 index 00000000..42960a15 --- /dev/null +++ b/phreeqc3-examples/ex13a.sel @@ -0,0 +1,67 @@ + soln dist_x Cl_mmol Na_mmol + 1 0.05 9.6495e-01 8.8504e-01 + 2 0.15 9.1812e-01 6.9360e-01 + 3 0.25 8.4451e-01 4.3288e-01 + 4 0.35 7.1652e-01 1.9734e-01 + 5 0.45 4.9952e-01 6.0705e-02 + 6 0.55 2.4048e-01 1.1785e-02 + 7 0.65 7.2812e-02 1.4039e-03 + 8 0.75 1.3132e-02 9.9324e-05 + 9 0.85 1.2882e-03 3.8318e-06 + 10 0.95 5.2940e-05 6.2140e-08 + 11 1.05 0.0000e+00 0.0000e+00 + 12 1.15 0.0000e+00 0.0000e+00 + 13 1.25 0.0000e+00 0.0000e+00 + 14 1.35 0.0000e+00 0.0000e+00 + 15 1.45 0.0000e+00 0.0000e+00 + 16 1.55 0.0000e+00 0.0000e+00 + 17 1.65 0.0000e+00 0.0000e+00 + 18 1.75 0.0000e+00 0.0000e+00 + 19 1.85 0.0000e+00 0.0000e+00 + 20 1.95 0.0000e+00 0.0000e+00 + 1 0.05 7.5889e-03 2.0250e-02 + 2 0.15 1.7993e-02 5.0943e-02 + 3 0.25 3.3135e-02 1.0209e-01 + 4 0.35 5.3591e-02 1.7480e-01 + 5 0.45 8.0158e-02 2.5484e-01 + 6 0.55 1.1396e-01 3.1308e-01 + 7 0.65 1.5767e-01 3.2277e-01 + 8 0.75 2.1666e-01 2.7968e-01 + 9 0.85 2.9573e-01 2.0468e-01 + 10 0.95 3.8769e-01 1.2726e-01 + 11 1.05 4.6467e-01 6.7581e-02 + 12 1.15 4.9243e-01 3.0745e-02 + 13 1.25 4.5811e-01 1.1988e-02 + 14 1.35 3.7620e-01 3.9981e-03 + 15 1.45 2.7323e-01 1.1366e-03 + 16 1.55 1.7416e-01 2.7440e-04 + 17 1.65 9.6074e-02 5.6038e-05 + 18 1.75 4.5211e-02 9.6477e-06 + 19 1.85 1.7934e-02 1.3954e-06 + 20 1.95 6.4869e-03 1.7678e-07 + 0 -99 1.0001e+00 1.0001e+00 + 1 -99 0.0000e+00 0.0000e+00 + 1 -99 0.0000e+00 0.0000e+00 + 1 -99 0.0000e+00 0.0000e+00 + 1 -99 0.0000e+00 0.0000e+00 + 1 0.05 0.0000e+00 0.0000e+00 + 2 0.15 0.0000e+00 0.0000e+00 + 3 0.25 0.0000e+00 0.0000e+00 + 4 0.35 0.0000e+00 0.0000e+00 + 5 0.45 0.0000e+00 0.0000e+00 + 6 0.55 0.0000e+00 0.0000e+00 + 7 0.65 0.0000e+00 0.0000e+00 + 8 0.75 0.0000e+00 0.0000e+00 + 9 0.85 0.0000e+00 0.0000e+00 + 10 0.95 0.0000e+00 0.0000e+00 + 11 1.05 0.0000e+00 0.0000e+00 + 12 1.15 0.0000e+00 0.0000e+00 + 13 1.25 0.0000e+00 0.0000e+00 + 14 1.35 0.0000e+00 0.0000e+00 + 15 1.45 0.0000e+00 0.0000e+00 + 16 1.55 0.0000e+00 0.0000e+00 + 17 1.65 0.0000e+00 0.0000e+00 + 18 1.75 0.0000e+00 0.0000e+00 + 19 1.85 0.0000e+00 0.0000e+00 + 20 1.95 0.0000e+00 0.0000e+00 + 0 -99 0.0000e+00 0.0000e+00 diff --git a/phreeqc3-examples/ex13ac b/phreeqc3-examples/ex13ac new file mode 100644 index 00000000..eeb735ac --- /dev/null +++ b/phreeqc3-examples/ex13ac @@ -0,0 +1,262 @@ +TITLE Example 13A.--1 mmol/l NaCl/NO3 enters column with stagnant zones. + Implicit definition of first-order exchange model. +SOLUTION 0 # 1 mmol/l NaCl + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + Na 1.0 # Na has Retardation = 2 + Cl 1.0 # Cl has Retardation = 1, stagnant exchange + N(5) 1.0 # NO3 is conservative +# charge imbalance is no problem ... +END +SOLUTION 1-41 # Column with KNO3 + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + K 1.0 + N(5) 1.0 +EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX + K+ + X- = KX + log_k 0.0 + -gamma 3.5 0.015 +EXCHANGE 1-41 + -equil 1 + X 1.e-3 +END +PRINT + -reset false + -echo_input true + -status false +TRANSPORT + -cells 20 + -shifts 5 + -flow_direction forward + -time_step 3600 + -boundary_conditions flux flux + -diffusion_coefficient 0.0 + -lengths 0.1 + -dispersivities 0.015 + -stagnant 1 6.8e-6 0.3 0.1 +# 1 stagnant layer^, ^alpha, ^epsil(m), ^epsil(im) +END +SOLUTION 0 # Original solution with KNO3 reenters + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + K 1.0 + N(5) 1.0 +END +SELECTED_OUTPUT + -file ex13a.sel + -reset false + -solution + -distance true +USER_PUNCH + -headings Cl_mmol Na_mmol + 10 PUNCH TOT("Cl")*1000, TOT("Na")*1000 +TRANSPORT + -shifts 10 + -punch_cells 1-20 + -punch_frequency 10 +USER_GRAPH 1 Examples 13A and 13C + -headings 1st_Order Na Cl + -chart_title "Dual Porosity, First Order and Finite Difference Approximations" + -axis_titles "Distance, in meters" "Millimoles per kilogram water" + -axis_scale x_axis 0 2 + -axis_scale y_axis 0 0.8 + -plot_concentration_vs x + -start + 10 plot_xy -1, -1, line_width = 0, symbol_size = 0 + 20 plot_xy dist, TOT("Na")*1000, color = Red, symbol = Square + 30 plot_xy dist, TOT("Cl")*1000, color = Green, symbol = Diamond, symbol_size = 7 + -end +END +PRINT; -user_graph false +TITLE Example 13C.--1 mmol/l NaCl/NO3 enters column with stagnant zones. + 5 layer stagnant zone with finite differences. +SOLUTION 0 # 1 mmol/l NaCl + units mmol/l + pH 7.0 + + pe 13.0 O2(g) -0.7 + Na 1.0 # Na has Retardation = 2 + Cl 1.0 # Cl has Retardation = 1, stagnant exchange + N(5) 1.0 # NO3 is conservative +# charge imbalance is no problem ... +END +SOLUTION 1-121 + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + K 1.0 + N(5) 1.0 +EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX + K+ + X- = KX + log_k 0.0 + -gamma 3.5 0.015 +EXCHANGE 1-121 + -equilibrate 1 + X 1.e-3 +END +PRINT + -reset false + -echo_input true +MIX 1; 1 0.90712; 22 0.09288 +MIX 22; 1 0.57098; 22 0.21656; 42 0.21246 +MIX 42; 22 0.35027; 42 0.45270; 62 0.19703 +MIX 62; 42 0.38368; 62 0.44579; 82 0.17053 +MIX 82; 62 0.46286; 82 0.42143; 102 0.11571 +MIX 102; 82 0.81000; 102 0.19000 +MIX 2; 2 0.90712; 23 0.09288 +MIX 23; 2 0.57098; 23 0.21656; 43 0.21246 +MIX 43; 23 0.35027; 43 0.45270; 63 0.19703 +MIX 63; 43 0.38368; 63 0.44579; 83 0.17053 +MIX 83; 63 0.46286; 83 0.42143; 103 0.11571 +MIX 103; 83 0.81000; 103 0.19000 +MIX 3; 3 0.90712; 24 0.09288 +MIX 24; 3 0.57098; 24 0.21656; 44 0.21246 +MIX 44; 24 0.35027; 44 0.45270; 64 0.19703 +MIX 64; 44 0.38368; 64 0.44579; 84 0.17053 +MIX 84; 64 0.46286; 84 0.42143; 104 0.11571 +MIX 104; 84 0.81000; 104 0.19000 +MIX 4; 4 0.90712; 25 0.09288 +MIX 25; 4 0.57098; 25 0.21656; 45 0.21246 +MIX 45; 25 0.35027; 45 0.45270; 65 0.19703 +MIX 65; 45 0.38368; 65 0.44579; 85 0.17053 +MIX 85; 65 0.46286; 85 0.42143; 105 0.11571 +MIX 105; 85 0.81000; 105 0.19000 +MIX 5; 5 0.90712; 26 0.09288 +MIX 26; 5 0.57098; 26 0.21656; 46 0.21246 +MIX 46; 26 0.35027; 46 0.45270; 66 0.19703 +MIX 66; 46 0.38368; 66 0.44579; 86 0.17053 +MIX 86; 66 0.46286; 86 0.42143; 106 0.11571 +MIX 106; 86 0.81000; 106 0.19000 +MIX 6; 6 0.90712; 27 0.09288 +MIX 27; 6 0.57098; 27 0.21656; 47 0.21246 +MIX 47; 27 0.35027; 47 0.45270; 67 0.19703 +MIX 67; 47 0.38368; 67 0.44579; 87 0.17053 +MIX 87; 67 0.46286; 87 0.42143; 107 0.11571 +MIX 107; 87 0.81000; 107 0.19000 +MIX 7; 7 0.90712; 28 0.09288 +MIX 28; 7 0.57098; 28 0.21656; 48 0.21246 +MIX 48; 28 0.35027; 48 0.45270; 68 0.19703 +MIX 68; 48 0.38368; 68 0.44579; 88 0.17053 +MIX 88; 68 0.46286; 88 0.42143; 108 0.11571 +MIX 108; 88 0.81000; 108 0.19000 +MIX 8; 8 0.90712; 29 0.09288 +MIX 29; 8 0.57098; 29 0.21656; 49 0.21246 +MIX 49; 29 0.35027; 49 0.45270; 69 0.19703 +MIX 69; 49 0.38368; 69 0.44579; 89 0.17053 +MIX 89; 69 0.46286; 89 0.42143; 109 0.11571 +MIX 109; 89 0.81000; 109 0.19000 +MIX 9; 9 0.90712; 30 0.09288 +MIX 30; 9 0.57098; 30 0.21656; 50 0.21246 +MIX 50; 30 0.35027; 50 0.45270; 70 0.19703 +MIX 70; 50 0.38368; 70 0.44579; 90 0.17053 +MIX 90; 70 0.46286; 90 0.42143; 110 0.11571 +MIX 110; 90 0.81000; 110 0.19000 +MIX 10; 10 0.90712; 31 0.09288 +MIX 31; 10 0.57098; 31 0.21656; 51 0.21246 +MIX 51; 31 0.35027; 51 0.45270; 71 0.19703 +MIX 71; 51 0.38368; 71 0.44579; 91 0.17053 +MIX 91; 71 0.46286; 91 0.42143; 111 0.11571 +MIX 111; 91 0.81000; 111 0.19000 +MIX 11; 11 0.90712; 32 0.09288 +MIX 32; 11 0.57098; 32 0.21656; 52 0.21246 +MIX 52; 32 0.35027; 52 0.45270; 72 0.19703 +MIX 72; 52 0.38368; 72 0.44579; 92 0.17053 +MIX 92; 72 0.46286; 92 0.42143; 112 0.11571 +MIX 112; 92 0.81000; 112 0.19000 +MIX 12; 12 0.90712; 33 0.09288 +MIX 33; 12 0.57098; 33 0.21656; 53 0.21246 +MIX 53; 33 0.35027; 53 0.45270; 73 0.19703 +MIX 73; 53 0.38368; 73 0.44579; 93 0.17053 +MIX 93; 73 0.46286; 93 0.42143; 113 0.11571 +MIX 113; 93 0.81000; 113 0.19000 +MIX 13; 13 0.90712; 34 0.09288 +MIX 34; 13 0.57098; 34 0.21656; 54 0.21246 +MIX 54; 34 0.35027; 54 0.45270; 74 0.19703 +MIX 74; 54 0.38368; 74 0.44579; 94 0.17053 +MIX 94; 74 0.46286; 94 0.42143; 114 0.11571 +MIX 114; 94 0.81000; 114 0.19000 +MIX 14; 14 0.90712; 35 0.09288 +MIX 35; 14 0.57098; 35 0.21656; 55 0.21246 +MIX 55; 35 0.35027; 55 0.45270; 75 0.19703 +MIX 75; 55 0.38368; 75 0.44579; 95 0.17053 +MIX 95; 75 0.46286; 95 0.42143; 115 0.11571 +MIX 115; 95 0.81000; 115 0.19000 +MIX 15; 15 0.90712; 36 0.09288 +MIX 36; 15 0.57098; 36 0.21656; 56 0.21246 +MIX 56; 36 0.35027; 56 0.45270; 76 0.19703 +MIX 76; 56 0.38368; 76 0.44579; 96 0.17053 +MIX 96; 76 0.46286; 96 0.42143; 116 0.11571 +MIX 116; 96 0.81000; 116 0.19000 +MIX 16; 16 0.90712; 37 0.09288 +MIX 37; 16 0.57098; 37 0.21656; 57 0.21246 +MIX 57; 37 0.35027; 57 0.45270; 77 0.19703 +MIX 77; 57 0.38368; 77 0.44579; 97 0.17053 +MIX 97; 77 0.46286; 97 0.42143; 117 0.11571 +MIX 117; 97 0.81000; 117 0.19000 +MIX 17; 17 0.90712; 38 0.09288 +MIX 38; 17 0.57098; 38 0.21656; 58 0.21246 +MIX 58; 38 0.35027; 58 0.45270; 78 0.19703 +MIX 78; 58 0.38368; 78 0.44579; 98 0.17053 +MIX 98; 78 0.46286; 98 0.42143; 118 0.11571 +MIX 118; 98 0.81000; 118 0.19000 +MIX 18; 18 0.90712; 39 0.09288 +MIX 39; 18 0.57098; 39 0.21656; 59 0.21246 +MIX 59; 39 0.35027; 59 0.45270; 79 0.19703 +MIX 79; 59 0.38368; 79 0.44579; 99 0.17053 +MIX 99; 79 0.46286; 99 0.42143; 119 0.11571 +MIX 119; 99 0.81000; 119 0.19000 +MIX 19; 19 0.90712; 40 0.09288 +MIX 40; 19 0.57098; 40 0.21656; 60 0.21246 +MIX 60; 40 0.35027; 60 0.45270; 80 0.19703 +MIX 80; 60 0.38368; 80 0.44579; 100 0.17053 +MIX 100; 80 0.46286; 100 0.42143; 120 0.11571 +MIX 120; 100 0.81000; 120 0.19000 +MIX 20; 20 0.90712; 41 0.09288 +MIX 41; 20 0.57098; 41 0.21656; 61 0.21246 +MIX 61; 41 0.35027; 61 0.45270; 81 0.19703 +MIX 81; 61 0.38368; 81 0.44579; 101 0.17053 +MIX 101; 81 0.46286; 101 0.42143; 121 0.11571 +MIX 121; 101 0.81000; 121 0.19000 +TRANSPORT + -cells 20 + -shifts 5 + -flow_direction forward + -time_step 3600 + -boundary_conditions flux flux + -diffusion_coefficient 0.0 + -lengths 0.1 + -dispersivities 0.015 + -stagnant 5 +END +SOLUTION 0 # Original solution reenters + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + K 1.0 + N(5) 1.0 +END +PRINT; -user_graph true +SELECTED_OUTPUT + -file ex13c.sel + -reset false + -distance true + -solution +USER_PUNCH + -headings Cl_mmol Na_mmol + 10 PUNCH TOT("Cl")*1000, TOT("Na")*1000 +TRANSPORT + -shifts 10 + -punch_cells 1-20 + -punch_frequency 10 +USER_GRAPH 1 + -headings Finite_Diff Na Cl + -start + 10 plot_xy -1, -1, line_width = 0, symbol_size = 0 + 20 plot_xy dist, TOT("Na")*1000, color = Red, symbol = Plus + 30 plot_xy dist, TOT("Cl")*1000, color = Green, symbol = Plus + -end +END diff --git a/phreeqc3-examples/ex13ac.out b/phreeqc3-examples/ex13ac.out new file mode 100644 index 00000000..70a088a7 --- /dev/null +++ b/phreeqc3-examples/ex13ac.out @@ -0,0 +1,853 @@ + Input file: ../examples/ex13ac + Output file: ex13ac.out +Database file: ../database/phreeqc.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Example 13A.--1 mmol/l NaCl/NO3 enters column with stagnant zones. + Implicit definition of first-order exchange model. + SOLUTION 0 # 1 mmol/l NaCl + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + Na 1.0 # Na has Retardation = 2 + Cl 1.0 # Cl has Retardation = 1, stagnant exchange + N(5) 1.0 # NO3 is conservative + END +----- +TITLE +----- + + Example 13A.--1 mmol/l NaCl/NO3 enters column with stagnant zones. + Implicit definition of first-order exchange model. + +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 0. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.000e-03 1.000e-03 + N(5) 1.000e-03 1.000e-03 + Na 1.000e-03 1.000e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 13.622 Equilibrium with O2(g) + Specific Conductance (µS/cm, 25°C) = 191 + Density (g/cm³) = 0.99712 + Volume (L) = 1.00302 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.500e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.549e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.000e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -33.33 + Iterations = 3 + Total H = 1.110124e+02 + Total O = 5.550973e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.057e-07 1.012e-07 -6.976 -6.995 -0.019 -4.10 + H+ 1.042e-07 1.000e-07 -6.982 -7.000 -0.018 0.00 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +Cl 1.000e-03 + Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 18.08 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 +N(5) 1.000e-03 + NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.50 +Na 1.000e-03 + Na+ 1.000e-03 9.580e-04 -3.000 -3.019 -0.019 -1.47 + NaOH 9.693e-21 9.696e-21 -20.014 -20.013 0.000 (0) +O(0) 5.110e-04 + O2 2.555e-04 2.556e-04 -3.593 -3.592 0.000 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -41.29 -44.39 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + Halite -7.61 -6.04 1.57 NaCl + O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + + SOLUTION 1-41 # Column with KNO3 + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + K 1.0 + N(5) 1.0 + EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX + K+ + X- = KX + log_k 0.0 + gamma 3.5 0.015 + EXCHANGE 1-41 + equilibrate 1 + X 1.e-3 + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + K 1.000e-03 1.000e-03 + N(5) 1.000e-03 1.000e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 13.622 Equilibrium with O2(g) + Specific Conductance (µS/cm, 25°C) = 140 + Density (g/cm³) = 0.99711 + Volume (L) = 1.00301 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.000e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.450e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.450e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 3 + Total H = 1.110124e+02 + Total O = 5.550973e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.049e-07 1.012e-07 -6.979 -6.995 -0.016 -4.11 + H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 +K 1.000e-03 + K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01 +N(5) 1.000e-03 + NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.49 +O(0) 5.111e-04 + O2 2.555e-04 2.556e-04 -3.593 -3.592 0.000 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -41.29 -44.39 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------------------------------------------- +Beginning of initial exchange-composition calculations. +------------------------------------------------------- + +Exchange 1. + +X 1.000e-03 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 1.000e-03 1.000e-03 1.000e+00 -0.016 + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. +Using exchange 1. Exchange assemblage after simulation 2. + +-----------------------------Exchange composition------------------------------ + +X 1.000e-03 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 1.000e-03 1.000e-03 1.000e+00 -0.016 + NH4X 5.034e-63 5.034e-63 5.034e-60 -0.016 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + K 1.000e-03 1.000e-03 + N 1.000e-03 1.000e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 13.622 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 140 + Density (g/cm³) = 0.99711 + Volume (L) = 1.00301 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.000e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.450e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.450e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 0 + Total H = 1.110124e+02 + Total O = 5.550973e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.049e-07 1.012e-07 -6.979 -6.995 -0.016 -4.11 + H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 +K 1.000e-03 + K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01 +N(-3) 0.000e+00 + NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.96 + NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.42 +N(0) 1.351e-19 + N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29 +N(3) 2.120e-16 + NO2- 2.120e-16 2.045e-16 -15.674 -15.689 -0.016 24.97 +N(5) 1.000e-03 + NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.49 +O(0) 5.111e-04 + O2 2.555e-04 2.556e-04 -3.593 -3.592 0.000 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -41.29 -44.39 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -15.99 -19.17 -3.18 N2 + NH3(g) -66.95 -65.16 1.80 NH3 + O2(g) -0.70 -3.59 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 3. +------------------------------------ + + PRINT + reset false + status false + TRANSPORT + cells 20 + shifts 5 + flow_direction forward + time_step 3600 + boundary_conditions flux flux + diffusion_coefficient 0.0 + lengths 0.1 + dispersivities 0.015 + stagnant 1 6.8e-6 0.3 0.1 + END +WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20. +WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. + SOLUTION 0 # Original solution with KNO3 reenters + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + K 1.0 + N(5) 1.0 + END + SELECTED_OUTPUT + file ex13a.sel + reset false + solution + distance true + USER_PUNCH + headings Cl_mmol Na_mmol + 10 PUNCH TOT("Cl")*1000, TOT("Na")*1000 + TRANSPORT + shifts 10 + punch_cells 1-20 + punch_frequency 10 + USER_GRAPH 1 Examples 13A and 13C + -headings 1st_Order Na Cl + -chart_title "Dual Porosity, First Order and Finite Difference Approximations" + -axis_titles "Distance, in meters" "Millimoles per kilogram water" + -axis_scale x_axis 0 2 + -axis_scale y_axis 0 0.8 + -plot_concentration_vs x + -start + 10 plot_xy -1, -1, line_width = 0, symbol_size = 0 + 20 plot_xy dist, TOT("Na")*1000, color = Red, symbol = Square + 30 plot_xy dist, TOT("Cl")*1000, color = Green, symbol = Diamond, symbol_size = 7 + -end + END + PRINT + user_graph false + TITLE Example 13C.--1 mmol/l NaCl/NO3 enters column with stagnant zones. + 5 layer stagnant zone with finite differences. + SOLUTION 0 # 1 mmol/l NaCl + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + Na 1.0 # Na has Retardation = 2 + Cl 1.0 # Cl has Retardation = 1, stagnant exchange + N(5) 1.0 # NO3 is conservative + END + SOLUTION 1-121 + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + K 1.0 + N(5) 1.0 + EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX + K+ + X- = KX + log_k 0.0 + gamma 3.5 0.015 + EXCHANGE 1-121 + equilibrate 1 + X 1.e-3 + END + PRINT + reset false + MIX 1 + 1 0.90712 + 22 0.09288 + MIX 22 + 1 0.57098 + 22 0.21656 + 42 0.21246 + MIX 42 + 22 0.35027 + 42 0.45270 + 62 0.19703 + MIX 62 + 42 0.38368 + 62 0.44579 + 82 0.17053 + MIX 82 + 62 0.46286 + 82 0.42143 + 102 0.11571 + MIX 102 + 82 0.81000 + 102 0.19000 + MIX 2 + 2 0.90712 + 23 0.09288 + MIX 23 + 2 0.57098 + 23 0.21656 + 43 0.21246 + MIX 43 + 23 0.35027 + 43 0.45270 + 63 0.19703 + MIX 63 + 43 0.38368 + 63 0.44579 + 83 0.17053 + MIX 83 + 63 0.46286 + 83 0.42143 + 103 0.11571 + MIX 103 + 83 0.81000 + 103 0.19000 + MIX 3 + 3 0.90712 + 24 0.09288 + MIX 24 + 3 0.57098 + 24 0.21656 + 44 0.21246 + MIX 44 + 24 0.35027 + 44 0.45270 + 64 0.19703 + MIX 64 + 44 0.38368 + 64 0.44579 + 84 0.17053 + MIX 84 + 64 0.46286 + 84 0.42143 + 104 0.11571 + MIX 104 + 84 0.81000 + 104 0.19000 + MIX 4 + 4 0.90712 + 25 0.09288 + MIX 25 + 4 0.57098 + 25 0.21656 + 45 0.21246 + MIX 45 + 25 0.35027 + 45 0.45270 + 65 0.19703 + MIX 65 + 45 0.38368 + 65 0.44579 + 85 0.17053 + MIX 85 + 65 0.46286 + 85 0.42143 + 105 0.11571 + MIX 105 + 85 0.81000 + 105 0.19000 + MIX 5 + 5 0.90712 + 26 0.09288 + MIX 26 + 5 0.57098 + 26 0.21656 + 46 0.21246 + MIX 46 + 26 0.35027 + 46 0.45270 + 66 0.19703 + MIX 66 + 46 0.38368 + 66 0.44579 + 86 0.17053 + MIX 86 + 66 0.46286 + 86 0.42143 + 106 0.11571 + MIX 106 + 86 0.81000 + 106 0.19000 + MIX 6 + 6 0.90712 + 27 0.09288 + MIX 27 + 6 0.57098 + 27 0.21656 + 47 0.21246 + MIX 47 + 27 0.35027 + 47 0.45270 + 67 0.19703 + MIX 67 + 47 0.38368 + 67 0.44579 + 87 0.17053 + MIX 87 + 67 0.46286 + 87 0.42143 + 107 0.11571 + MIX 107 + 87 0.81000 + 107 0.19000 + MIX 7 + 7 0.90712 + 28 0.09288 + MIX 28 + 7 0.57098 + 28 0.21656 + 48 0.21246 + MIX 48 + 28 0.35027 + 48 0.45270 + 68 0.19703 + MIX 68 + 48 0.38368 + 68 0.44579 + 88 0.17053 + MIX 88 + 68 0.46286 + 88 0.42143 + 108 0.11571 + MIX 108 + 88 0.81000 + 108 0.19000 + MIX 8 + 8 0.90712 + 29 0.09288 + MIX 29 + 8 0.57098 + 29 0.21656 + 49 0.21246 + MIX 49 + 29 0.35027 + 49 0.45270 + 69 0.19703 + MIX 69 + 49 0.38368 + 69 0.44579 + 89 0.17053 + MIX 89 + 69 0.46286 + 89 0.42143 + 109 0.11571 + MIX 109 + 89 0.81000 + 109 0.19000 + MIX 9 + 9 0.90712 + 30 0.09288 + MIX 30 + 9 0.57098 + 30 0.21656 + 50 0.21246 + MIX 50 + 30 0.35027 + 50 0.45270 + 70 0.19703 + MIX 70 + 50 0.38368 + 70 0.44579 + 90 0.17053 + MIX 90 + 70 0.46286 + 90 0.42143 + 110 0.11571 + MIX 110 + 90 0.81000 + 110 0.19000 + MIX 10 + 10 0.90712 + 31 0.09288 + MIX 31 + 10 0.57098 + 31 0.21656 + 51 0.21246 + MIX 51 + 31 0.35027 + 51 0.45270 + 71 0.19703 + MIX 71 + 51 0.38368 + 71 0.44579 + 91 0.17053 + MIX 91 + 71 0.46286 + 91 0.42143 + 111 0.11571 + MIX 111 + 91 0.81000 + 111 0.19000 + MIX 11 + 11 0.90712 + 32 0.09288 + MIX 32 + 11 0.57098 + 32 0.21656 + 52 0.21246 + MIX 52 + 32 0.35027 + 52 0.45270 + 72 0.19703 + MIX 72 + 52 0.38368 + 72 0.44579 + 92 0.17053 + MIX 92 + 72 0.46286 + 92 0.42143 + 112 0.11571 + MIX 112 + 92 0.81000 + 112 0.19000 + MIX 12 + 12 0.90712 + 33 0.09288 + MIX 33 + 12 0.57098 + 33 0.21656 + 53 0.21246 + MIX 53 + 33 0.35027 + 53 0.45270 + 73 0.19703 + MIX 73 + 53 0.38368 + 73 0.44579 + 93 0.17053 + MIX 93 + 73 0.46286 + 93 0.42143 + 113 0.11571 + MIX 113 + 93 0.81000 + 113 0.19000 + MIX 13 + 13 0.90712 + 34 0.09288 + MIX 34 + 13 0.57098 + 34 0.21656 + 54 0.21246 + MIX 54 + 34 0.35027 + 54 0.45270 + 74 0.19703 + MIX 74 + 54 0.38368 + 74 0.44579 + 94 0.17053 + MIX 94 + 74 0.46286 + 94 0.42143 + 114 0.11571 + MIX 114 + 94 0.81000 + 114 0.19000 + MIX 14 + 14 0.90712 + 35 0.09288 + MIX 35 + 14 0.57098 + 35 0.21656 + 55 0.21246 + MIX 55 + 35 0.35027 + 55 0.45270 + 75 0.19703 + MIX 75 + 55 0.38368 + 75 0.44579 + 95 0.17053 + MIX 95 + 75 0.46286 + 95 0.42143 + 115 0.11571 + MIX 115 + 95 0.81000 + 115 0.19000 + MIX 15 + 15 0.90712 + 36 0.09288 + MIX 36 + 15 0.57098 + 36 0.21656 + 56 0.21246 + MIX 56 + 36 0.35027 + 56 0.45270 + 76 0.19703 + MIX 76 + 56 0.38368 + 76 0.44579 + 96 0.17053 + MIX 96 + 76 0.46286 + 96 0.42143 + 116 0.11571 + MIX 116 + 96 0.81000 + 116 0.19000 + MIX 16 + 16 0.90712 + 37 0.09288 + MIX 37 + 16 0.57098 + 37 0.21656 + 57 0.21246 + MIX 57 + 37 0.35027 + 57 0.45270 + 77 0.19703 + MIX 77 + 57 0.38368 + 77 0.44579 + 97 0.17053 + MIX 97 + 77 0.46286 + 97 0.42143 + 117 0.11571 + MIX 117 + 97 0.81000 + 117 0.19000 + MIX 17 + 17 0.90712 + 38 0.09288 + MIX 38 + 17 0.57098 + 38 0.21656 + 58 0.21246 + MIX 58 + 38 0.35027 + 58 0.45270 + 78 0.19703 + MIX 78 + 58 0.38368 + 78 0.44579 + 98 0.17053 + MIX 98 + 78 0.46286 + 98 0.42143 + 118 0.11571 + MIX 118 + 98 0.81000 + 118 0.19000 + MIX 18 + 18 0.90712 + 39 0.09288 + MIX 39 + 18 0.57098 + 39 0.21656 + 59 0.21246 + MIX 59 + 39 0.35027 + 59 0.45270 + 79 0.19703 + MIX 79 + 59 0.38368 + 79 0.44579 + 99 0.17053 + MIX 99 + 79 0.46286 + 99 0.42143 + 119 0.11571 + MIX 119 + 99 0.81000 + 119 0.19000 + MIX 19 + 19 0.90712 + 40 0.09288 + MIX 40 + 19 0.57098 + 40 0.21656 + 60 0.21246 + MIX 60 + 40 0.35027 + 60 0.45270 + 80 0.19703 + MIX 80 + 60 0.38368 + 80 0.44579 + 100 0.17053 + MIX 100 + 80 0.46286 + 100 0.42143 + 120 0.11571 + MIX 120 + 100 0.81000 + 120 0.19000 + MIX 20 + 20 0.90712 + 41 0.09288 + MIX 41 + 20 0.57098 + 41 0.21656 + 61 0.21246 + MIX 61 + 41 0.35027 + 61 0.45270 + 81 0.19703 + MIX 81 + 61 0.38368 + 81 0.44579 + 101 0.17053 + MIX 101 + 81 0.46286 + 101 0.42143 + 121 0.11571 + MIX 121 + 101 0.81000 + 121 0.19000 + TRANSPORT + cells 20 + shifts 5 + flow_direction forward + time_step 3600 + boundary_conditions flux flux + diffusion_coefficient 0.0 + lengths 0.1 + dispersivities 0.015 + stagnant 5 + END +WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20. +WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. + SOLUTION 0 # Original solution reenters + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + K 1.0 + N(5) 1.0 + END + PRINT + user_graph true + SELECTED_OUTPUT + file ex13c.sel + reset false + distance true + solution + USER_PUNCH + headings Cl_mmol Na_mmol + 10 PUNCH TOT("Cl")*1000, TOT("Na")*1000 + TRANSPORT + shifts 10 + punch_cells 1-20 + punch_frequency 10 + USER_GRAPH 1 + -headings Finite_Diff Na Cl + -start + 10 plot_xy -1, -1, line_width = 0, symbol_size = 0 + 20 plot_xy dist, TOT("Na")*1000, color = Red, symbol = Plus + 30 plot_xy dist, TOT("Cl")*1000, color = Green, symbol = Plus + -end + END +------------------------------- +End of Run after 0.315 Seconds. +------------------------------- + diff --git a/phreeqc3-examples/ex13b b/phreeqc3-examples/ex13b new file mode 100644 index 00000000..259d0236 --- /dev/null +++ b/phreeqc3-examples/ex13b @@ -0,0 +1,92 @@ +TITLE Example 13B.--1 mmol/l NaCl/NO3 enters column with stagnant zones. + Explicit definition of first-order exchange factors. +SOLUTION 0 # 1 mmol/l NaCl + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + Na 1.0 # Na has Retardation = 2 + Cl 1.0 # Cl has Retardation = 1, stagnant exchange + N(5) 1.0 # NO3 is conservative +# charge imbalance is no problem ... +END +SOLUTION 1-41 # Column with KNO3 + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + K 1.0 + N(5) 1.0 +EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX + K+ + X- = KX + log_k 0.0 + -gamma 3.5 0.015 +EXCHANGE 1-41 + -equil 1 + X 1.e-3 +END +PRINT + -reset false + -echo_input true + -status false +MIX 1; 1 .93038; 22 .06962 ;MIX 2; 2 .93038; 23 .06962; +MIX 3; 3 .93038; 24 .06962 ;MIX 4; 4 .93038; 25 .06962; +MIX 5; 5 .93038; 26 .06962 ;MIX 6; 6 .93038; 27 .06962; +MIX 7; 7 .93038; 28 .06962 ;MIX 8; 8 .93038; 29 .06962; +MIX 9; 9 .93038; 30 .06962 ;MIX 10; 10 .93038; 31 .06962; +MIX 11; 11 .93038; 32 .06962 ;MIX 12; 12 .93038; 33 .06962; +MIX 13; 13 .93038; 34 .06962 ;MIX 14; 14 .93038; 35 .06962; +MIX 15; 15 .93038; 36 .06962 ;MIX 16; 16 .93038; 37 .06962; +MIX 17; 17 .93038; 38 .06962 ;MIX 18; 18 .93038; 39 .06962; +MIX 19; 19 .93038; 40 .06962 ;MIX 20; 20 .93038; 41 .06962; +# +MIX 22; 1 .20886; 22 .79114 ;MIX 23; 2 .20886; 23 .79114; +MIX 24; 3 .20886; 24 .79114 ;MIX 25; 4 .20886; 25 .79114; +MIX 26; 5 .20886; 26 .79114 ;MIX 27; 6 .20886; 27 .79114; +MIX 28; 7 .20886; 28 .79114 ;MIX 29; 8 .20886; 29 .79114; +MIX 30; 9 .20886; 30 .79114 ;MIX 31; 10 .20886; 31 .79114; +MIX 32; 11 .20886; 32 .79114 ;MIX 33; 12 .20886; 33 .79114; +MIX 34; 13 .20886; 34 .79114 ;MIX 35; 14 .20886; 35 .79114; +MIX 36; 15 .20886; 36 .79114 ;MIX 37; 16 .20886; 37 .79114; +MIX 38; 17 .20886; 38 .79114 ;MIX 39; 18 .20886; 39 .79114; +MIX 40; 19 .20886; 40 .79114 ;MIX 41; 20 .20886; 41 .79114; +TRANSPORT + -cells 20 + -shifts 5 + -flow_direction forward + -time_step 3600 + -boundary_conditions flux flux + -diffusion_coefficient 0.0 + -lengths 0.1 + -dispersivities 0.015 + -stagnant 1 +END +SOLUTION 0 # Original solution reenters + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + K 1.0 + N(5) 1.0 +END +SELECTED_OUTPUT + -file ex13b.sel + -reset false + -distance true + -solution +USER_PUNCH + -headings Cl_mmol Na_mmol + 10 PUNCH TOT("Cl")*1000, TOT("Na")*1000 +TRANSPORT + -shifts 10 + -punch_cells 1-20 + -punch_frequency 10 +USER_GRAPH 1 Example 13B + -headings Distance Na Cl + -chart_title "Dual Porosity, First-Order Exchange with Explicit Mixing Factors" + -axis_titles "Distance, in meters" "Millimoles per kilogram water" + -axis_scale x_axis 0 2 + -axis_scale y_axis 0 0.8 + -plot_concentration_vs x + -start + 10 GRAPH_X DIST + 20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000 + -end +END diff --git a/phreeqc3-examples/ex13b.out b/phreeqc3-examples/ex13b.out new file mode 100644 index 00000000..43cb049e --- /dev/null +++ b/phreeqc3-examples/ex13b.out @@ -0,0 +1,462 @@ + Input file: ../examples/ex13b + Output file: ex13b.out +Database file: ../database/phreeqc.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Example 13B.--1 mmol/l NaCl/NO3 enters column with stagnant zones. + Explicit definition of first-order exchange factors. + SOLUTION 0 # 1 mmol/l NaCl + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + Na 1.0 # Na has Retardation = 2 + Cl 1.0 # Cl has Retardation = 1, stagnant exchange + N(5) 1.0 # NO3 is conservative + END +----- +TITLE +----- + + Example 13B.--1 mmol/l NaCl/NO3 enters column with stagnant zones. + Explicit definition of first-order exchange factors. + +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 0. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.000e-03 1.000e-03 + N(5) 1.000e-03 1.000e-03 + Na 1.000e-03 1.000e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 13.622 Equilibrium with O2(g) + Specific Conductance (µS/cm, 25°C) = 191 + Density (g/cm³) = 0.99712 + Volume (L) = 1.00302 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.500e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.549e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.000e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -33.33 + Iterations = 3 + Total H = 1.110124e+02 + Total O = 5.550973e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.057e-07 1.012e-07 -6.976 -6.995 -0.019 -4.10 + H+ 1.042e-07 1.000e-07 -6.982 -7.000 -0.018 0.00 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +Cl 1.000e-03 + Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 18.08 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 +N(5) 1.000e-03 + NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.50 +Na 1.000e-03 + Na+ 1.000e-03 9.580e-04 -3.000 -3.019 -0.019 -1.47 + NaOH 9.693e-21 9.696e-21 -20.014 -20.013 0.000 (0) +O(0) 5.110e-04 + O2 2.555e-04 2.556e-04 -3.593 -3.592 0.000 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -41.29 -44.39 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + Halite -7.61 -6.04 1.57 NaCl + O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + + SOLUTION 1-41 # Column with KNO3 + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + K 1.0 + N(5) 1.0 + EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX + K+ + X- = KX + log_k 0.0 + gamma 3.5 0.015 + EXCHANGE 1-41 + equilibrate 1 + X 1.e-3 + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + K 1.000e-03 1.000e-03 + N(5) 1.000e-03 1.000e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 13.622 Equilibrium with O2(g) + Specific Conductance (µS/cm, 25°C) = 140 + Density (g/cm³) = 0.99711 + Volume (L) = 1.00301 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.000e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.450e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.450e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 3 + Total H = 1.110124e+02 + Total O = 5.550973e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.049e-07 1.012e-07 -6.979 -6.995 -0.016 -4.11 + H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 +K 1.000e-03 + K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01 +N(5) 1.000e-03 + NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.49 +O(0) 5.111e-04 + O2 2.555e-04 2.556e-04 -3.593 -3.592 0.000 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -41.29 -44.39 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------------------------------------------- +Beginning of initial exchange-composition calculations. +------------------------------------------------------- + +Exchange 1. + +X 1.000e-03 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 1.000e-03 1.000e-03 1.000e+00 -0.016 + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. +Using exchange 1. Exchange assemblage after simulation 2. + +-----------------------------Exchange composition------------------------------ + +X 1.000e-03 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 1.000e-03 1.000e-03 1.000e+00 -0.016 + NH4X 5.034e-63 5.034e-63 5.034e-60 -0.016 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + K 1.000e-03 1.000e-03 + N 1.000e-03 1.000e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 13.622 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 140 + Density (g/cm³) = 0.99711 + Volume (L) = 1.00301 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.000e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.450e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.450e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 0 + Total H = 1.110124e+02 + Total O = 5.550973e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.049e-07 1.012e-07 -6.979 -6.995 -0.016 -4.11 + H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 +K 1.000e-03 + K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01 +N(-3) 0.000e+00 + NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.96 + NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.42 +N(0) 1.351e-19 + N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29 +N(3) 2.120e-16 + NO2- 2.120e-16 2.045e-16 -15.674 -15.689 -0.016 24.97 +N(5) 1.000e-03 + NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.49 +O(0) 5.111e-04 + O2 2.555e-04 2.556e-04 -3.593 -3.592 0.000 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -41.29 -44.39 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -15.99 -19.17 -3.18 N2 + NH3(g) -66.95 -65.16 1.80 NH3 + O2(g) -0.70 -3.59 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 3. +------------------------------------ + + PRINT + reset false + status false + MIX 1 + 1 .93038 + 22 .06962 + MIX 2 + 2 .93038 + 23 .06962 + MIX 3 + 3 .93038 + 24 .06962 + MIX 4 + 4 .93038 + 25 .06962 + MIX 5 + 5 .93038 + 26 .06962 + MIX 6 + 6 .93038 + 27 .06962 + MIX 7 + 7 .93038 + 28 .06962 + MIX 8 + 8 .93038 + 29 .06962 + MIX 9 + 9 .93038 + 30 .06962 + MIX 10 + 10 .93038 + 31 .06962 + MIX 11 + 11 .93038 + 32 .06962 + MIX 12 + 12 .93038 + 33 .06962 + MIX 13 + 13 .93038 + 34 .06962 + MIX 14 + 14 .93038 + 35 .06962 + MIX 15 + 15 .93038 + 36 .06962 + MIX 16 + 16 .93038 + 37 .06962 + MIX 17 + 17 .93038 + 38 .06962 + MIX 18 + 18 .93038 + 39 .06962 + MIX 19 + 19 .93038 + 40 .06962 + MIX 20 + 20 .93038 + 41 .06962 + MIX 22 + 1 .20886 + 22 .79114 + MIX 23 + 2 .20886 + 23 .79114 + MIX 24 + 3 .20886 + 24 .79114 + MIX 25 + 4 .20886 + 25 .79114 + MIX 26 + 5 .20886 + 26 .79114 + MIX 27 + 6 .20886 + 27 .79114 + MIX 28 + 7 .20886 + 28 .79114 + MIX 29 + 8 .20886 + 29 .79114 + MIX 30 + 9 .20886 + 30 .79114 + MIX 31 + 10 .20886 + 31 .79114 + MIX 32 + 11 .20886 + 32 .79114 + MIX 33 + 12 .20886 + 33 .79114 + MIX 34 + 13 .20886 + 34 .79114 + MIX 35 + 14 .20886 + 35 .79114 + MIX 36 + 15 .20886 + 36 .79114 + MIX 37 + 16 .20886 + 37 .79114 + MIX 38 + 17 .20886 + 38 .79114 + MIX 39 + 18 .20886 + 39 .79114 + MIX 40 + 19 .20886 + 40 .79114 + MIX 41 + 20 .20886 + 41 .79114 + TRANSPORT + cells 20 + shifts 5 + flow_direction forward + time_step 3600 + boundary_conditions flux flux + diffusion_coefficient 0.0 + lengths 0.1 + dispersivities 0.015 + stagnant 1 + END +WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20. +WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. + SOLUTION 0 # Original solution reenters + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + K 1.0 + N(5) 1.0 + END + SELECTED_OUTPUT + file ex13b.sel + reset false + distance true + solution + USER_PUNCH + headings Cl_mmol Na_mmol + 10 PUNCH TOT("Cl")*1000, TOT("Na")*1000 + TRANSPORT + shifts 10 + punch_cells 1-20 + punch_frequency 10 + USER_GRAPH 1 Example 13B + -headings Distance Na Cl + -chart_title "Dual Porosity, First-Order Exchange with Explicit Mixing Factors" + -axis_titles "Distance, in meters" "Millimoles per kilogram water" + -axis_scale x_axis 0 2 + -axis_scale y_axis 0 0.8 + -plot_concentration_vs x + -start + 10 GRAPH_X DIST + 20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000 + -end + END +------------------------------- +End of Run after 0.114 Seconds. +------------------------------- + diff --git a/phreeqc3-examples/ex13b.sel b/phreeqc3-examples/ex13b.sel new file mode 100644 index 00000000..9b54820e --- /dev/null +++ b/phreeqc3-examples/ex13b.sel @@ -0,0 +1,41 @@ + soln dist_x Cl_mmol Na_mmol + 1 0.05 9.6495e-01 8.8504e-01 + 2 0.15 9.1812e-01 6.9360e-01 + 3 0.25 8.4451e-01 4.3288e-01 + 4 0.35 7.1652e-01 1.9734e-01 + 5 0.45 4.9952e-01 6.0705e-02 + 6 0.55 2.4048e-01 1.1785e-02 + 7 0.65 7.2813e-02 1.4039e-03 + 8 0.75 1.3132e-02 9.9324e-05 + 9 0.85 1.2882e-03 3.8318e-06 + 10 0.95 5.2941e-05 6.2140e-08 + 11 1.05 0.0000e+00 0.0000e+00 + 12 1.15 0.0000e+00 0.0000e+00 + 13 1.25 0.0000e+00 0.0000e+00 + 14 1.35 0.0000e+00 0.0000e+00 + 15 1.45 0.0000e+00 0.0000e+00 + 16 1.55 0.0000e+00 0.0000e+00 + 17 1.65 0.0000e+00 0.0000e+00 + 18 1.75 0.0000e+00 0.0000e+00 + 19 1.85 0.0000e+00 0.0000e+00 + 20 1.95 0.0000e+00 0.0000e+00 + 1 0.05 7.5889e-03 2.0249e-02 + 2 0.15 1.7993e-02 5.0943e-02 + 3 0.25 3.3135e-02 1.0209e-01 + 4 0.35 5.3590e-02 1.7480e-01 + 5 0.45 8.0158e-02 2.5484e-01 + 6 0.55 1.1395e-01 3.1308e-01 + 7 0.65 1.5766e-01 3.2277e-01 + 8 0.75 2.1666e-01 2.7969e-01 + 9 0.85 2.9573e-01 2.0468e-01 + 10 0.95 3.8768e-01 1.2727e-01 + 11 1.05 4.6467e-01 6.7581e-02 + 12 1.15 4.9243e-01 3.0745e-02 + 13 1.25 4.5811e-01 1.1988e-02 + 14 1.35 3.7620e-01 3.9981e-03 + 15 1.45 2.7323e-01 1.1366e-03 + 16 1.55 1.7416e-01 2.7440e-04 + 17 1.65 9.6075e-02 5.6039e-05 + 18 1.75 4.5211e-02 9.6477e-06 + 19 1.85 1.7934e-02 1.3954e-06 + 20 1.95 6.4870e-03 1.7678e-07 diff --git a/phreeqc3-examples/ex13c b/phreeqc3-examples/ex13c new file mode 100644 index 00000000..f5abdca9 --- /dev/null +++ b/phreeqc3-examples/ex13c @@ -0,0 +1,192 @@ +TITLE Example 13C.--1 mmol/l NaCl/NO3 enters column with stagnant zones. + 5 layer stagnant zone with finite differences. +SOLUTION 0 # 1 mmol/l NaCl + units mmol/l + pH 7.0 + + pe 13.0 O2(g) -0.7 + Na 1.0 # Na has Retardation = 2 + Cl 1.0 # Cl has Retardation = 1, stagnant exchange + N(5) 1.0 # NO3 is conservative +# charge imbalance is no problem ... +END +SOLUTION 1-121 + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + K 1.0 + N(5) 1.0 +EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX + K+ + X- = KX + log_k 0.0 + -gamma 3.5 0.015 +EXCHANGE 1-121 + -equilibrate 1 + X 1.e-3 +END +PRINT + -reset false + -echo_input true + -status false +MIX 1; 1 0.90712; 22 0.09288 +MIX 22; 1 0.57098; 22 0.21656; 42 0.21246 +MIX 42; 22 0.35027; 42 0.45270; 62 0.19703 +MIX 62; 42 0.38368; 62 0.44579; 82 0.17053 +MIX 82; 62 0.46286; 82 0.42143; 102 0.11571 +MIX 102; 82 0.81000; 102 0.19000 +MIX 2; 2 0.90712; 23 0.09288 +MIX 23; 2 0.57098; 23 0.21656; 43 0.21246 +MIX 43; 23 0.35027; 43 0.45270; 63 0.19703 +MIX 63; 43 0.38368; 63 0.44579; 83 0.17053 +MIX 83; 63 0.46286; 83 0.42143; 103 0.11571 +MIX 103; 83 0.81000; 103 0.19000 +MIX 3; 3 0.90712; 24 0.09288 +MIX 24; 3 0.57098; 24 0.21656; 44 0.21246 +MIX 44; 24 0.35027; 44 0.45270; 64 0.19703 +MIX 64; 44 0.38368; 64 0.44579; 84 0.17053 +MIX 84; 64 0.46286; 84 0.42143; 104 0.11571 +MIX 104; 84 0.81000; 104 0.19000 +MIX 4; 4 0.90712; 25 0.09288 +MIX 25; 4 0.57098; 25 0.21656; 45 0.21246 +MIX 45; 25 0.35027; 45 0.45270; 65 0.19703 +MIX 65; 45 0.38368; 65 0.44579; 85 0.17053 +MIX 85; 65 0.46286; 85 0.42143; 105 0.11571 +MIX 105; 85 0.81000; 105 0.19000 +MIX 5; 5 0.90712; 26 0.09288 +MIX 26; 5 0.57098; 26 0.21656; 46 0.21246 +MIX 46; 26 0.35027; 46 0.45270; 66 0.19703 +MIX 66; 46 0.38368; 66 0.44579; 86 0.17053 +MIX 86; 66 0.46286; 86 0.42143; 106 0.11571 +MIX 106; 86 0.81000; 106 0.19000 +MIX 6; 6 0.90712; 27 0.09288 +MIX 27; 6 0.57098; 27 0.21656; 47 0.21246 +MIX 47; 27 0.35027; 47 0.45270; 67 0.19703 +MIX 67; 47 0.38368; 67 0.44579; 87 0.17053 +MIX 87; 67 0.46286; 87 0.42143; 107 0.11571 +MIX 107; 87 0.81000; 107 0.19000 +MIX 7; 7 0.90712; 28 0.09288 +MIX 28; 7 0.57098; 28 0.21656; 48 0.21246 +MIX 48; 28 0.35027; 48 0.45270; 68 0.19703 +MIX 68; 48 0.38368; 68 0.44579; 88 0.17053 +MIX 88; 68 0.46286; 88 0.42143; 108 0.11571 +MIX 108; 88 0.81000; 108 0.19000 +MIX 8; 8 0.90712; 29 0.09288 +MIX 29; 8 0.57098; 29 0.21656; 49 0.21246 +MIX 49; 29 0.35027; 49 0.45270; 69 0.19703 +MIX 69; 49 0.38368; 69 0.44579; 89 0.17053 +MIX 89; 69 0.46286; 89 0.42143; 109 0.11571 +MIX 109; 89 0.81000; 109 0.19000 +MIX 9; 9 0.90712; 30 0.09288 +MIX 30; 9 0.57098; 30 0.21656; 50 0.21246 +MIX 50; 30 0.35027; 50 0.45270; 70 0.19703 +MIX 70; 50 0.38368; 70 0.44579; 90 0.17053 +MIX 90; 70 0.46286; 90 0.42143; 110 0.11571 +MIX 110; 90 0.81000; 110 0.19000 +MIX 10; 10 0.90712; 31 0.09288 +MIX 31; 10 0.57098; 31 0.21656; 51 0.21246 +MIX 51; 31 0.35027; 51 0.45270; 71 0.19703 +MIX 71; 51 0.38368; 71 0.44579; 91 0.17053 +MIX 91; 71 0.46286; 91 0.42143; 111 0.11571 +MIX 111; 91 0.81000; 111 0.19000 +MIX 11; 11 0.90712; 32 0.09288 +MIX 32; 11 0.57098; 32 0.21656; 52 0.21246 +MIX 52; 32 0.35027; 52 0.45270; 72 0.19703 +MIX 72; 52 0.38368; 72 0.44579; 92 0.17053 +MIX 92; 72 0.46286; 92 0.42143; 112 0.11571 +MIX 112; 92 0.81000; 112 0.19000 +MIX 12; 12 0.90712; 33 0.09288 +MIX 33; 12 0.57098; 33 0.21656; 53 0.21246 +MIX 53; 33 0.35027; 53 0.45270; 73 0.19703 +MIX 73; 53 0.38368; 73 0.44579; 93 0.17053 +MIX 93; 73 0.46286; 93 0.42143; 113 0.11571 +MIX 113; 93 0.81000; 113 0.19000 +MIX 13; 13 0.90712; 34 0.09288 +MIX 34; 13 0.57098; 34 0.21656; 54 0.21246 +MIX 54; 34 0.35027; 54 0.45270; 74 0.19703 +MIX 74; 54 0.38368; 74 0.44579; 94 0.17053 +MIX 94; 74 0.46286; 94 0.42143; 114 0.11571 +MIX 114; 94 0.81000; 114 0.19000 +MIX 14; 14 0.90712; 35 0.09288 +MIX 35; 14 0.57098; 35 0.21656; 55 0.21246 +MIX 55; 35 0.35027; 55 0.45270; 75 0.19703 +MIX 75; 55 0.38368; 75 0.44579; 95 0.17053 +MIX 95; 75 0.46286; 95 0.42143; 115 0.11571 +MIX 115; 95 0.81000; 115 0.19000 +MIX 15; 15 0.90712; 36 0.09288 +MIX 36; 15 0.57098; 36 0.21656; 56 0.21246 +MIX 56; 36 0.35027; 56 0.45270; 76 0.19703 +MIX 76; 56 0.38368; 76 0.44579; 96 0.17053 +MIX 96; 76 0.46286; 96 0.42143; 116 0.11571 +MIX 116; 96 0.81000; 116 0.19000 +MIX 16; 16 0.90712; 37 0.09288 +MIX 37; 16 0.57098; 37 0.21656; 57 0.21246 +MIX 57; 37 0.35027; 57 0.45270; 77 0.19703 +MIX 77; 57 0.38368; 77 0.44579; 97 0.17053 +MIX 97; 77 0.46286; 97 0.42143; 117 0.11571 +MIX 117; 97 0.81000; 117 0.19000 +MIX 17; 17 0.90712; 38 0.09288 +MIX 38; 17 0.57098; 38 0.21656; 58 0.21246 +MIX 58; 38 0.35027; 58 0.45270; 78 0.19703 +MIX 78; 58 0.38368; 78 0.44579; 98 0.17053 +MIX 98; 78 0.46286; 98 0.42143; 118 0.11571 +MIX 118; 98 0.81000; 118 0.19000 +MIX 18; 18 0.90712; 39 0.09288 +MIX 39; 18 0.57098; 39 0.21656; 59 0.21246 +MIX 59; 39 0.35027; 59 0.45270; 79 0.19703 +MIX 79; 59 0.38368; 79 0.44579; 99 0.17053 +MIX 99; 79 0.46286; 99 0.42143; 119 0.11571 +MIX 119; 99 0.81000; 119 0.19000 +MIX 19; 19 0.90712; 40 0.09288 +MIX 40; 19 0.57098; 40 0.21656; 60 0.21246 +MIX 60; 40 0.35027; 60 0.45270; 80 0.19703 +MIX 80; 60 0.38368; 80 0.44579; 100 0.17053 +MIX 100; 80 0.46286; 100 0.42143; 120 0.11571 +MIX 120; 100 0.81000; 120 0.19000 +MIX 20; 20 0.90712; 41 0.09288 +MIX 41; 20 0.57098; 41 0.21656; 61 0.21246 +MIX 61; 41 0.35027; 61 0.45270; 81 0.19703 +MIX 81; 61 0.38368; 81 0.44579; 101 0.17053 +MIX 101; 81 0.46286; 101 0.42143; 121 0.11571 +MIX 121; 101 0.81000; 121 0.19000 +TRANSPORT + -cells 20 + -shifts 5 + -flow_direction forward + -time_step 3600 + -boundary_conditions flux flux + -diffusion_coefficient 0.0 + -lengths 0.1 + -dispersivities 0.015 + -stagnant 5 +END +SOLUTION 0 # Original solution reenters + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + K 1.0 + N(5) 1.0 +END +SELECTED_OUTPUT + -file ex13c.sel + -reset false + -distance true + -solution +USER_PUNCH + -headings Cl_mmol Na_mmol + 10 PUNCH TOT("Cl")*1000, TOT("Na")*1000 +TRANSPORT + -shifts 10 + -punch_cells 1-20 + -punch_frequency 10 +USER_GRAPH 1 Example 13C + -headings Distance Na Cl + -chart_title "Dual Porosity, Finite-Difference Approximation" + -axis_titles "Distance, in meters" "Millimoles per kilogram water" + -axis_scale x_axis 0 2 + -axis_scale y_axis 0 0.8 + -plot_concentration_vs x + -start + 10 GRAPH_X DIST + 20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000 + -end +END diff --git a/phreeqc3-examples/ex13c.out b/phreeqc3-examples/ex13c.out new file mode 100644 index 00000000..8f9b288e --- /dev/null +++ b/phreeqc3-examples/ex13c.out @@ -0,0 +1,782 @@ + Input file: ../examples/ex13c + Output file: ex13c.out +Database file: ../database/phreeqc.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Example 13C.--1 mmol/l NaCl/NO3 enters column with stagnant zones. + 5 layer stagnant zone with finite differences. + SOLUTION 0 # 1 mmol/l NaCl + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + Na 1.0 # Na has Retardation = 2 + Cl 1.0 # Cl has Retardation = 1, stagnant exchange + N(5) 1.0 # NO3 is conservative + END +----- +TITLE +----- + + Example 13C.--1 mmol/l NaCl/NO3 enters column with stagnant zones. + 5 layer stagnant zone with finite differences. + +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 0. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.000e-03 1.000e-03 + N(5) 1.000e-03 1.000e-03 + Na 1.000e-03 1.000e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 13.622 Equilibrium with O2(g) + Specific Conductance (µS/cm, 25°C) = 191 + Density (g/cm³) = 0.99712 + Volume (L) = 1.00302 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.500e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.549e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.000e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -33.33 + Iterations = 3 + Total H = 1.110124e+02 + Total O = 5.550973e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.057e-07 1.012e-07 -6.976 -6.995 -0.019 -4.10 + H+ 1.042e-07 1.000e-07 -6.982 -7.000 -0.018 0.00 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +Cl 1.000e-03 + Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 18.08 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 +N(5) 1.000e-03 + NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.50 +Na 1.000e-03 + Na+ 1.000e-03 9.580e-04 -3.000 -3.019 -0.019 -1.47 + NaOH 9.693e-21 9.696e-21 -20.014 -20.013 0.000 (0) +O(0) 5.110e-04 + O2 2.555e-04 2.556e-04 -3.593 -3.592 0.000 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -41.29 -44.39 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + Halite -7.61 -6.04 1.57 NaCl + O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + + SOLUTION 1-121 + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + K 1.0 + N(5) 1.0 + EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX + K+ + X- = KX + log_k 0.0 + gamma 3.5 0.015 + EXCHANGE 1-121 + equilibrate 1 + X 1.e-3 + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + K 1.000e-03 1.000e-03 + N(5) 1.000e-03 1.000e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 13.622 Equilibrium with O2(g) + Specific Conductance (µS/cm, 25°C) = 140 + Density (g/cm³) = 0.99711 + Volume (L) = 1.00301 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.000e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.450e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.450e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 3 + Total H = 1.110124e+02 + Total O = 5.550973e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.049e-07 1.012e-07 -6.979 -6.995 -0.016 -4.11 + H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 +K 1.000e-03 + K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01 +N(5) 1.000e-03 + NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.49 +O(0) 5.111e-04 + O2 2.555e-04 2.556e-04 -3.593 -3.592 0.000 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -41.29 -44.39 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------------------------------------------- +Beginning of initial exchange-composition calculations. +------------------------------------------------------- + +Exchange 1. + +X 1.000e-03 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 1.000e-03 1.000e-03 1.000e+00 -0.016 + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. +Using exchange 1. Exchange assemblage after simulation 2. + +-----------------------------Exchange composition------------------------------ + +X 1.000e-03 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 1.000e-03 1.000e-03 1.000e+00 -0.016 + NH4X 5.034e-63 5.034e-63 5.034e-60 -0.016 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + K 1.000e-03 1.000e-03 + N 1.000e-03 1.000e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 13.622 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 140 + Density (g/cm³) = 0.99711 + Volume (L) = 1.00301 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.000e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.450e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.450e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 0 + Total H = 1.110124e+02 + Total O = 5.550973e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.049e-07 1.012e-07 -6.979 -6.995 -0.016 -4.11 + H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 +K 1.000e-03 + K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01 +N(-3) 0.000e+00 + NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.96 + NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.42 +N(0) 1.351e-19 + N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29 +N(3) 2.120e-16 + NO2- 2.120e-16 2.045e-16 -15.674 -15.689 -0.016 24.97 +N(5) 1.000e-03 + NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.49 +O(0) 5.111e-04 + O2 2.555e-04 2.556e-04 -3.593 -3.592 0.000 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -41.29 -44.39 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -15.99 -19.17 -3.18 N2 + NH3(g) -66.95 -65.16 1.80 NH3 + O2(g) -0.70 -3.59 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 3. +------------------------------------ + + PRINT + reset false + status false + MIX 1 + 1 0.90712 + 22 0.09288 + MIX 22 + 1 0.57098 + 22 0.21656 + 42 0.21246 + MIX 42 + 22 0.35027 + 42 0.45270 + 62 0.19703 + MIX 62 + 42 0.38368 + 62 0.44579 + 82 0.17053 + MIX 82 + 62 0.46286 + 82 0.42143 + 102 0.11571 + MIX 102 + 82 0.81000 + 102 0.19000 + MIX 2 + 2 0.90712 + 23 0.09288 + MIX 23 + 2 0.57098 + 23 0.21656 + 43 0.21246 + MIX 43 + 23 0.35027 + 43 0.45270 + 63 0.19703 + MIX 63 + 43 0.38368 + 63 0.44579 + 83 0.17053 + MIX 83 + 63 0.46286 + 83 0.42143 + 103 0.11571 + MIX 103 + 83 0.81000 + 103 0.19000 + MIX 3 + 3 0.90712 + 24 0.09288 + MIX 24 + 3 0.57098 + 24 0.21656 + 44 0.21246 + MIX 44 + 24 0.35027 + 44 0.45270 + 64 0.19703 + MIX 64 + 44 0.38368 + 64 0.44579 + 84 0.17053 + MIX 84 + 64 0.46286 + 84 0.42143 + 104 0.11571 + MIX 104 + 84 0.81000 + 104 0.19000 + MIX 4 + 4 0.90712 + 25 0.09288 + MIX 25 + 4 0.57098 + 25 0.21656 + 45 0.21246 + MIX 45 + 25 0.35027 + 45 0.45270 + 65 0.19703 + MIX 65 + 45 0.38368 + 65 0.44579 + 85 0.17053 + MIX 85 + 65 0.46286 + 85 0.42143 + 105 0.11571 + MIX 105 + 85 0.81000 + 105 0.19000 + MIX 5 + 5 0.90712 + 26 0.09288 + MIX 26 + 5 0.57098 + 26 0.21656 + 46 0.21246 + MIX 46 + 26 0.35027 + 46 0.45270 + 66 0.19703 + MIX 66 + 46 0.38368 + 66 0.44579 + 86 0.17053 + MIX 86 + 66 0.46286 + 86 0.42143 + 106 0.11571 + MIX 106 + 86 0.81000 + 106 0.19000 + MIX 6 + 6 0.90712 + 27 0.09288 + MIX 27 + 6 0.57098 + 27 0.21656 + 47 0.21246 + MIX 47 + 27 0.35027 + 47 0.45270 + 67 0.19703 + MIX 67 + 47 0.38368 + 67 0.44579 + 87 0.17053 + MIX 87 + 67 0.46286 + 87 0.42143 + 107 0.11571 + MIX 107 + 87 0.81000 + 107 0.19000 + MIX 7 + 7 0.90712 + 28 0.09288 + MIX 28 + 7 0.57098 + 28 0.21656 + 48 0.21246 + MIX 48 + 28 0.35027 + 48 0.45270 + 68 0.19703 + MIX 68 + 48 0.38368 + 68 0.44579 + 88 0.17053 + MIX 88 + 68 0.46286 + 88 0.42143 + 108 0.11571 + MIX 108 + 88 0.81000 + 108 0.19000 + MIX 8 + 8 0.90712 + 29 0.09288 + MIX 29 + 8 0.57098 + 29 0.21656 + 49 0.21246 + MIX 49 + 29 0.35027 + 49 0.45270 + 69 0.19703 + MIX 69 + 49 0.38368 + 69 0.44579 + 89 0.17053 + MIX 89 + 69 0.46286 + 89 0.42143 + 109 0.11571 + MIX 109 + 89 0.81000 + 109 0.19000 + MIX 9 + 9 0.90712 + 30 0.09288 + MIX 30 + 9 0.57098 + 30 0.21656 + 50 0.21246 + MIX 50 + 30 0.35027 + 50 0.45270 + 70 0.19703 + MIX 70 + 50 0.38368 + 70 0.44579 + 90 0.17053 + MIX 90 + 70 0.46286 + 90 0.42143 + 110 0.11571 + MIX 110 + 90 0.81000 + 110 0.19000 + MIX 10 + 10 0.90712 + 31 0.09288 + MIX 31 + 10 0.57098 + 31 0.21656 + 51 0.21246 + MIX 51 + 31 0.35027 + 51 0.45270 + 71 0.19703 + MIX 71 + 51 0.38368 + 71 0.44579 + 91 0.17053 + MIX 91 + 71 0.46286 + 91 0.42143 + 111 0.11571 + MIX 111 + 91 0.81000 + 111 0.19000 + MIX 11 + 11 0.90712 + 32 0.09288 + MIX 32 + 11 0.57098 + 32 0.21656 + 52 0.21246 + MIX 52 + 32 0.35027 + 52 0.45270 + 72 0.19703 + MIX 72 + 52 0.38368 + 72 0.44579 + 92 0.17053 + MIX 92 + 72 0.46286 + 92 0.42143 + 112 0.11571 + MIX 112 + 92 0.81000 + 112 0.19000 + MIX 12 + 12 0.90712 + 33 0.09288 + MIX 33 + 12 0.57098 + 33 0.21656 + 53 0.21246 + MIX 53 + 33 0.35027 + 53 0.45270 + 73 0.19703 + MIX 73 + 53 0.38368 + 73 0.44579 + 93 0.17053 + MIX 93 + 73 0.46286 + 93 0.42143 + 113 0.11571 + MIX 113 + 93 0.81000 + 113 0.19000 + MIX 13 + 13 0.90712 + 34 0.09288 + MIX 34 + 13 0.57098 + 34 0.21656 + 54 0.21246 + MIX 54 + 34 0.35027 + 54 0.45270 + 74 0.19703 + MIX 74 + 54 0.38368 + 74 0.44579 + 94 0.17053 + MIX 94 + 74 0.46286 + 94 0.42143 + 114 0.11571 + MIX 114 + 94 0.81000 + 114 0.19000 + MIX 14 + 14 0.90712 + 35 0.09288 + MIX 35 + 14 0.57098 + 35 0.21656 + 55 0.21246 + MIX 55 + 35 0.35027 + 55 0.45270 + 75 0.19703 + MIX 75 + 55 0.38368 + 75 0.44579 + 95 0.17053 + MIX 95 + 75 0.46286 + 95 0.42143 + 115 0.11571 + MIX 115 + 95 0.81000 + 115 0.19000 + MIX 15 + 15 0.90712 + 36 0.09288 + MIX 36 + 15 0.57098 + 36 0.21656 + 56 0.21246 + MIX 56 + 36 0.35027 + 56 0.45270 + 76 0.19703 + MIX 76 + 56 0.38368 + 76 0.44579 + 96 0.17053 + MIX 96 + 76 0.46286 + 96 0.42143 + 116 0.11571 + MIX 116 + 96 0.81000 + 116 0.19000 + MIX 16 + 16 0.90712 + 37 0.09288 + MIX 37 + 16 0.57098 + 37 0.21656 + 57 0.21246 + MIX 57 + 37 0.35027 + 57 0.45270 + 77 0.19703 + MIX 77 + 57 0.38368 + 77 0.44579 + 97 0.17053 + MIX 97 + 77 0.46286 + 97 0.42143 + 117 0.11571 + MIX 117 + 97 0.81000 + 117 0.19000 + MIX 17 + 17 0.90712 + 38 0.09288 + MIX 38 + 17 0.57098 + 38 0.21656 + 58 0.21246 + MIX 58 + 38 0.35027 + 58 0.45270 + 78 0.19703 + MIX 78 + 58 0.38368 + 78 0.44579 + 98 0.17053 + MIX 98 + 78 0.46286 + 98 0.42143 + 118 0.11571 + MIX 118 + 98 0.81000 + 118 0.19000 + MIX 18 + 18 0.90712 + 39 0.09288 + MIX 39 + 18 0.57098 + 39 0.21656 + 59 0.21246 + MIX 59 + 39 0.35027 + 59 0.45270 + 79 0.19703 + MIX 79 + 59 0.38368 + 79 0.44579 + 99 0.17053 + MIX 99 + 79 0.46286 + 99 0.42143 + 119 0.11571 + MIX 119 + 99 0.81000 + 119 0.19000 + MIX 19 + 19 0.90712 + 40 0.09288 + MIX 40 + 19 0.57098 + 40 0.21656 + 60 0.21246 + MIX 60 + 40 0.35027 + 60 0.45270 + 80 0.19703 + MIX 80 + 60 0.38368 + 80 0.44579 + 100 0.17053 + MIX 100 + 80 0.46286 + 100 0.42143 + 120 0.11571 + MIX 120 + 100 0.81000 + 120 0.19000 + MIX 20 + 20 0.90712 + 41 0.09288 + MIX 41 + 20 0.57098 + 41 0.21656 + 61 0.21246 + MIX 61 + 41 0.35027 + 61 0.45270 + 81 0.19703 + MIX 81 + 61 0.38368 + 81 0.44579 + 101 0.17053 + MIX 101 + 81 0.46286 + 101 0.42143 + 121 0.11571 + MIX 121 + 101 0.81000 + 121 0.19000 + TRANSPORT + cells 20 + shifts 5 + flow_direction forward + time_step 3600 + boundary_conditions flux flux + diffusion_coefficient 0.0 + lengths 0.1 + dispersivities 0.015 + stagnant 5 + END +WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20. +WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. + SOLUTION 0 # Original solution reenters + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + K 1.0 + N(5) 1.0 + END + SELECTED_OUTPUT + file ex13c.sel + reset false + distance true + solution + USER_PUNCH + headings Cl_mmol Na_mmol + 10 PUNCH TOT("Cl")*1000, TOT("Na")*1000 + TRANSPORT + shifts 10 + punch_cells 1-20 + punch_frequency 10 + USER_GRAPH 1 Example 13C + -headings Distance Na Cl + -chart_title "Dual Porosity, Finite-Difference Approximation" + -axis_titles "Distance, in meters" "Millimoles per kilogram water" + -axis_scale x_axis 0 2 + -axis_scale y_axis 0 0.8 + -plot_concentration_vs x + -start + 10 GRAPH_X DIST + 20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000 + -end + END +------------------------------- +End of Run after 0.207 Seconds. +------------------------------- + diff --git a/phreeqc3-examples/ex13c.sel b/phreeqc3-examples/ex13c.sel new file mode 100644 index 00000000..272f0844 --- /dev/null +++ b/phreeqc3-examples/ex13c.sel @@ -0,0 +1,41 @@ + soln dist_x Cl_mmol Na_mmol + 1 0.05 9.7683e-01 8.8829e-01 + 2 0.15 9.4255e-01 6.9066e-01 + 3 0.25 8.7253e-01 4.2503e-01 + 4 0.35 7.2600e-01 1.9091e-01 + 5 0.45 4.8246e-01 5.8021e-02 + 6 0.55 2.2239e-01 1.1177e-02 + 7 0.65 6.5489e-02 1.3256e-03 + 8 0.75 1.1639e-02 9.3569e-05 + 9 0.85 1.1350e-03 3.6065e-06 + 10 0.95 4.6646e-05 5.8485e-08 + 11 1.05 0.0000e+00 0.0000e+00 + 12 1.15 0.0000e+00 0.0000e+00 + 13 1.25 0.0000e+00 0.0000e+00 + 14 1.35 0.0000e+00 0.0000e+00 + 15 1.45 0.0000e+00 0.0000e+00 + 16 1.55 0.0000e+00 0.0000e+00 + 17 1.65 0.0000e+00 0.0000e+00 + 18 1.75 0.0000e+00 0.0000e+00 + 19 1.85 0.0000e+00 0.0000e+00 + 20 1.95 0.0000e+00 0.0000e+00 + 1 0.05 4.7101e-03 1.6916e-02 + 2 0.15 1.0234e-02 4.9729e-02 + 3 0.25 1.8109e-02 1.0883e-01 + 4 0.35 2.9565e-02 1.9194e-01 + 5 0.45 4.7408e-02 2.7841e-01 + 6 0.55 7.7191e-02 3.3492e-01 + 7 0.65 1.2832e-01 3.3632e-01 + 8 0.75 2.1109e-01 2.8375e-01 + 9 0.85 3.2572e-01 2.0251e-01 + 10 0.95 4.4908e-01 1.2304e-01 + 11 1.05 5.3819e-01 6.3977e-02 + 12 1.15 5.5716e-01 2.8554e-02 + 13 1.25 5.0158e-01 1.0943e-02 + 14 1.35 3.9581e-01 3.5935e-03 + 15 1.45 2.7424e-01 1.0078e-03 + 16 1.55 1.6586e-01 2.4047e-04 + 17 1.65 8.6688e-02 4.8621e-05 + 18 1.75 3.8743e-02 8.3007e-06 + 19 1.85 1.4669e-02 1.1922e-06 + 20 1.95 5.0940e-03 1.5016e-07 diff --git a/phreeqc3-examples/ex14 b/phreeqc3-examples/ex14 new file mode 100644 index 00000000..f6a4c2b2 --- /dev/null +++ b/phreeqc3-examples/ex14 @@ -0,0 +1,104 @@ +TITLE Example 14.--Transport with equilibrium_phases, exchange, and surface reactions +# +# Use phreeqc.dat +# Dzombak and Morel (1990) aqueous and surface complexation models for arsenic +# are defined here +# +SURFACE_MASTER_SPECIES + Surf SurfOH +SURFACE_SPECIES + SurfOH = SurfOH + log_k 0.0 + SurfOH + H+ = SurfOH2+ + log_k 7.29 + SurfOH = SurfO- + H+ + log_k -8.93 + SurfOH + AsO4-3 + 3H+ = SurfH2AsO4 + H2O + log_k 29.31 + SurfOH + AsO4-3 + 2H+ = SurfHAsO4- + H2O + log_k 23.51 + SurfOH + AsO4-3 = SurfOHAsO4-3 + log_k 10.58 +SOLUTION_MASTER_SPECIES + As H3AsO4 -1.0 74.9216 74.9216 +SOLUTION_SPECIES + H3AsO4 = H3AsO4 + log_k 0.0 + H3AsO4 = AsO4-3 + 3H+ + log_k -20.7 + H+ + AsO4-3 = HAsO4-2 + log_k 11.50 + 2H+ + AsO4-3 = H2AsO4- + log_k 18.46 +SOLUTION 1 Brine + pH 5.713 + pe 4.0 O2(g) -0.7 + temp 25. + units mol/kgw + Ca .4655 + Mg .1609 + Na 5.402 + Cl 6.642 charge + C .00396 + S .004725 + As .025 umol/kgw +END +USE solution 1 +EQUILIBRIUM_PHASES 1 + Dolomite 0.0 1.6 + Calcite 0.0 0.1 +SAVE solution 1 +# prints initial condition to the selected-output file +SELECTED_OUTPUT + -file ex14.sel + -reset false + -step +USER_PUNCH + -head m_Ca m_Mg m_Na umol_As pH mmol_sorbedAs + 10 PUNCH TOT("Ca"), TOT("Mg"), TOT("Na"), TOT("As")*1e6, -LA("H+"), SURF("As", "Surf")*1000 +END +PRINT +# skips print of initial exchange and initial surface to the selected-output file + -selected_out false +EXCHANGE 1 + -equil with solution 1 + X 1.0 +SURFACE 1 + -equil solution 1 +# assumes 1/10 of iron is HFO + SurfOH 0.07 600. 30. +END +SOLUTION 0 20 x precipitation + pH 4.6 + pe 4.0 O2(g) -0.7 + temp 25. + units mmol/kgw + Ca .191625 + Mg .035797 + Na .122668 + Cl .133704 + C .01096 + S .235153 charge +EQUILIBRIUM_PHASES 0 + Dolomite 0.0 1.6 + Calcite 0.0 0.1 + CO2(g) -1.5 10. +SAVE solution 0 +END +PRINT + -selected_out true + -status false +ADVECTION + -cells 1 + -shifts 200 + -print_frequency 200 +USER_GRAPH 1 Example 14 + -headings PV As(ppb) Ca(M) Mg(M) Na(M) pH + -chart_title "Chemical Evolution of the Central Oklahoma Aquifer" + -axis_titles "Pore volumes or shift number" "Log(Concentration, in ppb or molal)" "pH" + -axis_scale x_axis 0 200 + -axis_scale y_axis 1e-6 100 auto auto Log + 10 GRAPH_X STEP_NO + 20 GRAPH_Y TOT("As") * 74.92e6, TOT("Ca"), TOT("Mg"), TOT("Na") + 30 GRAPH_SY -LA("H+") +END diff --git a/phreeqc3-examples/ex14.out b/phreeqc3-examples/ex14.out new file mode 100644 index 00000000..73183ed5 --- /dev/null +++ b/phreeqc3-examples/ex14.out @@ -0,0 +1,1079 @@ + Input file: ../examples/ex14 + Output file: ex14.out +Database file: ../database/phreeqc.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Example 14.--Transport with equilibrium_phases, exchange, and surface reactions + SURFACE_MASTER_SPECIES + Surf SurfOH + SURFACE_SPECIES + SurfOH = SurfOH + log_k 0.0 + SurfOH + H+ = SurfOH2+ + log_k 7.29 + SurfOH = SurfO- + H+ + log_k -8.93 + SurfOH + AsO4-3 + 3H+ = SurfH2AsO4 + H2O + log_k 29.31 + SurfOH + AsO4-3 + 2H+ = SurfHAsO4- + H2O + log_k 23.51 + SurfOH + AsO4-3 = SurfOHAsO4-3 + log_k 10.58 + SOLUTION_MASTER_SPECIES + As H3AsO4 -1.0 74.9216 74.9216 + SOLUTION_SPECIES + H3AsO4 = H3AsO4 + log_k 0.0 + H3AsO4 = AsO4-3 + 3H+ + log_k -20.7 + H+ + AsO4-3 = HAsO4-2 + log_k 11.50 + 2H+ + AsO4-3 = H2AsO4- + log_k 18.46 + SOLUTION 1 Brine + pH 5.713 + pe 4.0 O2(g) -0.7 + temp 25. + units mol/kgw + Ca .4655 + Mg .1609 + Na 5.402 + Cl 6.642 charge + C .00396 + S .004725 + As .025 umol/kgw + END +----- +TITLE +----- + + Example 14.--Transport with equilibrium_phases, exchange, and surface reactions + +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. Brine + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + As 2.500e-08 2.500e-08 + C 3.960e-03 3.960e-03 + Ca 4.655e-01 4.655e-01 + Cl 6.642e+00 6.642e+00 Charge balance + Mg 1.609e-01 1.609e-01 + Na 5.402e+00 5.402e+00 + S 4.725e-03 4.725e-03 + +----------------------------Description of solution---------------------------- + + pH = 5.713 + pe = 14.962 Equilibrium with O2(g) + Specific Conductance (µS/cm, 25°C) = 264030 + Density (g/cm³) = 1.21643 + Volume (L) = 1.13687 + Activity of water = 0.785 + Ionic strength (mol/kgw) = 7.268e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 3.827e-03 + Total CO2 (mol/kg) = 3.960e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.444e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 12 + Total H = 1.110163e+02 + Total O = 5.553696e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 2.756e-06 1.936e-06 -5.560 -5.713 -0.153 0.00 + OH- 8.878e-09 4.101e-09 -8.052 -8.387 -0.335 6.33 + H2O 5.551e+01 7.846e-01 1.744 -0.105 0.000 18.07 +As 2.500e-08 + H2AsO4- 2.498e-08 1.373e-07 -7.602 -6.862 0.740 (0) + H3AsO4 8.667e-12 4.620e-11 -11.062 -10.335 0.727 (0) + HAsO4-2 8.524e-12 7.774e-09 -11.069 -8.109 2.960 (0) + AsO4-3 2.777e-21 1.270e-14 -20.556 -13.896 6.660 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -144.673 -143.947 0.727 35.46 +C(4) 3.960e-03 + CaHCO3+ 1.904e-03 1.153e-03 -2.720 -2.938 -0.218 10.08 + MgHCO3+ 1.559e-03 7.763e-04 -2.807 -3.110 -0.303 6.01 + HCO3- 2.200e-04 1.272e-04 -3.658 -3.895 -0.238 43.93 + NaHCO3 1.439e-04 7.671e-04 -3.842 -3.115 0.727 1.80 + CO2 1.325e-04 7.061e-04 -3.878 -3.151 0.727 34.43 + CaCO3 6.898e-07 3.677e-06 -6.161 -5.435 0.727 -14.60 + MgCO3 2.876e-07 1.533e-06 -6.541 -5.814 0.727 -17.09 + NaCO3- 1.119e-07 6.152e-07 -6.951 -6.211 0.740 35.65 + CO3-2 2.754e-08 3.082e-09 -7.560 -8.511 -0.951 8.23 + (CO2)2 1.717e-09 9.151e-09 -8.765 -8.039 0.727 68.87 +Ca 4.655e-01 + Ca+2 4.629e-01 7.102e-01 -0.335 -0.149 0.186 -13.79 + CaHCO3+ 1.904e-03 1.153e-03 -2.720 -2.938 -0.218 10.08 + CaSO4 7.012e-04 3.738e-03 -3.154 -2.427 0.727 7.50 + CaCO3 6.898e-07 3.677e-06 -6.161 -5.435 0.727 -14.60 + CaOH+ 8.691e-09 4.776e-08 -8.061 -7.321 0.740 (0) + CaHSO4+ 8.657e-09 4.758e-08 -8.063 -7.323 0.740 (0) +Cl 6.642e+00 + Cl- 6.642e+00 4.165e+00 0.822 0.620 -0.203 20.27 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -45.226 -44.499 0.727 28.61 +Mg 1.609e-01 + Mg+2 1.587e-01 5.214e-01 -0.800 -0.283 0.517 -17.22 + MgHCO3+ 1.559e-03 7.763e-04 -2.807 -3.110 -0.303 6.01 + MgSO4 6.786e-04 3.617e-03 -3.168 -2.442 0.727 5.84 + MgOH+ 1.226e-06 7.671e-07 -5.912 -6.115 -0.204 (0) + MgCO3 2.876e-07 1.533e-06 -6.541 -5.814 0.727 -17.09 +Na 5.402e+00 + Na+ 5.399e+00 1.072e+01 0.732 1.030 0.298 1.52 + NaSO4- 2.749e-03 1.590e-03 -2.561 -2.799 -0.238 40.51 + NaHCO3 1.439e-04 7.671e-04 -3.842 -3.115 0.727 1.80 + NaCO3- 1.119e-07 6.152e-07 -6.951 -6.211 0.740 35.65 + NaOH 8.248e-19 4.397e-18 -18.084 -17.357 0.727 (0) +O(0) 9.590e-05 + O2 4.795e-05 2.556e-04 -4.319 -3.592 0.727 30.40 +S(-2) 0.000e+00 + H2S 0.000e+00 0.000e+00 -141.065 -140.338 0.727 37.16 + HS- 0.000e+00 0.000e+00 -141.232 -141.567 -0.335 23.12 + S-2 0.000e+00 0.000e+00 -147.759 -148.772 -1.013 (0) +S(6) 4.725e-03 + NaSO4- 2.749e-03 1.590e-03 -2.561 -2.799 -0.238 40.51 + CaSO4 7.012e-04 3.738e-03 -3.154 -2.427 0.727 7.50 + MgSO4 6.786e-04 3.617e-03 -3.168 -2.442 0.727 5.84 + SO4-2 5.959e-04 2.959e-05 -3.225 -4.529 -1.304 24.57 + CaHSO4+ 8.657e-09 4.758e-08 -8.063 -7.323 0.740 (0) + HSO4- 1.014e-09 5.572e-09 -8.994 -8.254 0.740 42.16 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Anhydrite -0.40 -4.68 -4.28 CaSO4 + Aragonite -0.32 -8.66 -8.34 CaCO3 + Calcite -0.18 -8.66 -8.48 CaCO3 + CH4(g) -141.14 -143.95 -2.80 CH4 + CO2(g) -1.68 -3.15 -1.47 CO2 + Dolomite -0.36 -17.45 -17.09 CaMg(CO3)2 + Gypsum -0.31 -4.89 -4.58 CaSO4:2H2O + H2(g) -41.40 -44.50 -3.10 H2 + H2O(g) -1.61 -0.11 1.50 H2O + H2S(g) -139.29 -147.28 -7.99 H2S + Halite 0.08 1.65 1.57 NaCl + O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000 + Sulfur -103.87 -98.99 4.88 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + + USE solution 1 + EQUILIBRIUM_PHASES 1 + Dolomite 0.0 1.6 + Calcite 0.0 0.1 + SAVE solution 1 + SELECTED_OUTPUT + file ex14.sel + reset false + step + USER_PUNCH + heading m_Ca m_Mg m_Na umol_As pH mmol_sorbedAs + 10 PUNCH TOT("Ca"), TOT("Mg"), TOT("Na"), TOT("As")*1e6, -LA("H+"), SURF("As", "Surf")*1000 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Brine +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Calcite 0.00 -8.48 -8.48 1.000e-01 1.021e-01 2.144e-03 +Dolomite 0.00 -17.09 -17.09 1.600e+00 1.599e+00 -1.094e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + As 2.500e-08 2.500e-08 + C 4.004e-03 4.004e-03 + Ca 4.644e-01 4.644e-01 + Cl 6.642e+00 6.642e+00 + Mg 1.620e-01 1.620e-01 + Na 5.402e+00 5.402e+00 + S 4.725e-03 4.725e-03 + +----------------------------Description of solution---------------------------- + + pH = 5.885 Charge balance + pe = 14.789 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 264025 + Density (g/cm³) = 1.21642 + Volume (L) = 1.13687 + Activity of water = 0.785 + Ionic strength (mol/kgw) = 7.268e+00 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 3.914e-03 + Total CO2 (mol/kg) = 4.004e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.056e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110163e+02 + Total O = 5.553709e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.854e-06 1.303e-06 -5.732 -5.885 -0.153 0.00 + OH- 1.320e-08 6.096e-09 -7.880 -8.215 -0.335 6.33 + H2O 5.551e+01 7.846e-01 1.744 -0.105 0.000 18.07 +As 2.500e-08 + H2AsO4- 2.498e-08 1.373e-07 -7.602 -6.862 0.740 (0) + HAsO4-2 1.267e-11 1.156e-08 -10.897 -7.937 2.960 (0) + H3AsO4 5.830e-12 3.108e-11 -11.234 -10.508 0.727 (0) + AsO4-3 6.137e-21 2.805e-14 -20.212 -13.552 6.660 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -144.837 -144.110 0.727 35.46 +C(4) 4.004e-03 + CaHCO3+ 1.938e-03 1.174e-03 -2.713 -2.930 -0.218 10.08 + MgHCO3+ 1.601e-03 7.975e-04 -2.796 -3.098 -0.303 6.01 + HCO3- 2.245e-04 1.299e-04 -3.649 -3.887 -0.238 43.93 + NaHCO3 1.469e-04 7.829e-04 -3.833 -3.106 0.727 1.80 + CO2 9.094e-05 4.848e-04 -4.041 -3.314 0.727 34.43 + CaCO3 1.044e-06 5.565e-06 -5.981 -5.255 0.727 -14.60 + MgCO3 4.392e-07 2.341e-06 -6.357 -5.631 0.727 -17.09 + NaCO3- 1.698e-07 9.333e-07 -6.770 -6.030 0.740 35.65 + CO3-2 4.178e-08 4.675e-09 -7.379 -8.330 -0.951 8.24 + (CO2)2 8.092e-10 4.313e-09 -9.092 -8.365 0.727 68.87 +Ca 4.644e-01 + Ca+2 4.618e-01 7.086e-01 -0.336 -0.150 0.186 -13.79 + CaHCO3+ 1.938e-03 1.174e-03 -2.713 -2.930 -0.218 10.08 + CaSO4 6.991e-04 3.727e-03 -3.155 -2.429 0.727 7.50 + CaCO3 1.044e-06 5.565e-06 -5.981 -5.255 0.727 -14.60 + CaOH+ 1.289e-08 7.083e-08 -7.890 -7.150 0.740 (0) + CaHSO4+ 5.807e-09 3.191e-08 -8.236 -7.496 0.740 (0) +Cl 6.642e+00 + Cl- 6.642e+00 4.165e+00 0.822 0.620 -0.203 20.27 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -45.226 -44.499 0.727 28.61 +Mg 1.620e-01 + Mg+2 1.597e-01 5.249e-01 -0.797 -0.280 0.517 -17.22 + MgHCO3+ 1.601e-03 7.975e-04 -2.796 -3.098 -0.303 6.01 + MgSO4 6.827e-04 3.639e-03 -3.166 -2.439 0.727 5.84 + MgOH+ 1.834e-06 1.148e-06 -5.737 -5.940 -0.204 (0) + MgCO3 4.392e-07 2.341e-06 -6.357 -5.631 0.727 -17.09 +Na 5.402e+00 + Na+ 5.399e+00 1.072e+01 0.732 1.030 0.298 1.52 + NaSO4- 2.748e-03 1.589e-03 -2.561 -2.799 -0.238 40.52 + NaHCO3 1.469e-04 7.829e-04 -3.833 -3.106 0.727 1.80 + NaCO3- 1.698e-07 9.333e-07 -6.770 -6.030 0.740 35.65 + NaOH 1.226e-18 6.536e-18 -17.911 -17.185 0.727 (0) +O(0) 9.590e-05 + O2 4.795e-05 2.556e-04 -4.319 -3.592 0.727 30.40 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -141.404 -141.739 -0.335 23.12 + H2S 0.000e+00 0.000e+00 -141.410 -140.683 0.727 37.16 + S-2 0.000e+00 0.000e+00 -147.759 -148.772 -1.013 (0) +S(6) 4.725e-03 + NaSO4- 2.748e-03 1.589e-03 -2.561 -2.799 -0.238 40.52 + CaSO4 6.991e-04 3.727e-03 -3.155 -2.429 0.727 7.50 + MgSO4 6.827e-04 3.639e-03 -3.166 -2.439 0.727 5.84 + SO4-2 5.956e-04 2.958e-05 -3.225 -4.529 -1.304 24.57 + CaHSO4+ 5.807e-09 3.191e-08 -8.236 -7.496 0.740 (0) + HSO4- 6.816e-10 3.746e-09 -9.166 -8.426 0.740 42.16 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Anhydrite -0.40 -4.68 -4.28 CaSO4 + Aragonite -0.14 -8.48 -8.34 CaCO3 + Calcite 0.00 -8.48 -8.48 CaCO3 + CH4(g) -141.31 -144.11 -2.80 CH4 + CO2(g) -1.85 -3.31 -1.47 CO2 + Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 + Gypsum -0.31 -4.89 -4.58 CaSO4:2H2O + H2(g) -41.40 -44.50 -3.10 H2 + H2O(g) -1.61 -0.11 1.50 H2O + H2S(g) -139.63 -147.62 -7.99 H2S + Halite 0.08 1.65 1.57 NaCl + O2(g) -0.70 -3.59 -2.89 O2 + Sulfur -104.22 -99.33 4.88 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 3. +------------------------------------ + + PRINT + selected_output false + EXCHANGE 1 + equilibrate with solution 1 + X 1.0 + SURFACE 1 + equilibrate solution 1 + SurfOH 0.07 600. 30. + END +------------------------------------------------------- +Beginning of initial exchange-composition calculations. +------------------------------------------------------- + +Exchange 1. + +X 1.000e+00 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + NaX 9.011e-01 9.011e-01 9.011e-01 0.298 + CaX2 4.058e-02 8.117e-02 8.117e-02 0.186 + MgX2 8.856e-03 1.771e-02 1.771e-02 0.517 + +------------------------------------------------------ +Beginning of initial surface-composition calculations. +------------------------------------------------------ + +Surface 1. + +Diffuse Double Layer Surface-Complexation Model + +Surf + 5.159e-02 Surface charge, eq + 2.765e-01 sigma, C/m² + 4.058e-02 psi, V + -1.579e+00 -F*psi/RT + 2.061e-01 exp(-F*psi/RT) + 6.000e+02 specific area, m²/g + 1.800e+04 m² for 3.000e+01 g + + +Surf + 7.000e-02 moles + Mole Log + Species Moles Fraction Molality Molality + + SurfOH2+ 5.662e-02 0.809 5.662e-02 -1.247 + SurfOH 1.081e-02 0.154 1.081e-02 -1.966 + SurfOHAsO4-3 1.317e-03 0.019 1.317e-03 -2.880 + SurfHAsO4- 1.030e-03 0.015 1.030e-03 -2.987 + SurfH2AsO4 1.745e-04 0.002 1.745e-04 -3.758 + SurfO- 4.732e-05 0.001 4.732e-05 -4.325 + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 4. +------------------------------------ + + SOLUTION 0 20 x precipitation + pH 4.6 + pe 4.0 O2(g) -0.7 + temp 25. + units mmol/kgw + Ca .191625 + Mg .035797 + Na .122668 + Cl .133704 + C .01096 + S .235153 charge + EQUILIBRIUM_PHASES 0 + Dolomite 0.0 1.6 + Calcite 0.0 0.1 + CO2(g) -1.5 10. + SAVE solution 0 + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 0. 20 x precipitation + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.096e-05 1.096e-05 + Ca 1.916e-04 1.916e-04 + Cl 1.337e-04 1.337e-04 + Mg 3.580e-05 3.580e-05 + Na 1.227e-04 1.227e-04 + S 2.351e-04 2.351e-04 Charge balance + +----------------------------Description of solution---------------------------- + + pH = 4.600 + pe = 16.022 Equilibrium with O2(g) + Specific Conductance (µS/cm, 25°C) = 83 + Density (g/cm³) = 0.99708 + Volume (L) = 1.00298 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.037e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -2.630e-05 + Total CO2 (mol/kg) = 1.096e-05 + Temperature (°C) = 25.00 + Electrical balance (eq) = 7.536e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 9 + Total H = 1.110125e+02 + Total O = 5.550769e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 2.600e-05 2.512e-05 -4.585 -4.600 -0.015 0.00 + OH- 4.179e-10 4.029e-10 -9.379 -9.395 -0.016 -4.11 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -145.553 -145.553 0.000 35.46 +C(4) 1.096e-05 + CO2 1.076e-05 1.076e-05 -4.968 -4.968 0.000 34.43 + HCO3- 1.975e-07 1.906e-07 -6.704 -6.720 -0.016 24.68 + CaHCO3+ 4.061e-10 3.919e-10 -9.391 -9.407 -0.015 9.67 + MgHCO3+ 6.903e-11 6.657e-11 -10.161 -10.177 -0.016 5.48 + NaHCO3 1.267e-11 1.267e-11 -10.897 -10.897 0.000 1.80 + (CO2)2 2.126e-12 2.127e-12 -11.672 -11.672 0.000 68.87 + CO3-2 4.106e-13 3.559e-13 -12.387 -12.449 -0.062 -5.27 + CaCO3 9.631e-14 9.634e-14 -13.016 -13.016 0.000 -14.60 + MgCO3 1.013e-14 1.014e-14 -13.994 -13.994 0.000 -17.09 + NaCO3- 8.122e-16 7.833e-16 -15.090 -15.106 -0.016 -1.03 +Ca 1.916e-04 + Ca+2 1.860e-04 1.612e-04 -3.731 -3.793 -0.062 -18.14 + CaSO4 5.643e-06 5.644e-06 -5.248 -5.248 0.000 7.50 + CaHSO4+ 9.664e-10 9.319e-10 -9.015 -9.031 -0.016 (0) + CaHCO3+ 4.061e-10 3.919e-10 -9.391 -9.407 -0.015 9.67 + CaOH+ 1.104e-12 1.065e-12 -11.957 -11.973 -0.016 (0) + CaCO3 9.631e-14 9.634e-14 -13.016 -13.016 0.000 -14.60 +Cl 1.337e-04 + Cl- 1.337e-04 1.289e-04 -3.874 -3.890 -0.016 18.08 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 +Mg 3.580e-05 + Mg+2 3.442e-05 2.985e-05 -4.463 -4.525 -0.062 -21.82 + MgSO4 1.378e-06 1.378e-06 -5.861 -5.861 0.000 5.84 + MgHCO3+ 6.903e-11 6.657e-11 -10.161 -10.177 -0.016 5.48 + MgOH+ 4.470e-12 4.314e-12 -11.350 -11.365 -0.015 (0) + MgCO3 1.013e-14 1.014e-14 -13.994 -13.994 0.000 -17.09 +Na 1.227e-04 + Na+ 1.225e-04 1.182e-04 -3.912 -3.927 -0.016 -1.48 + NaSO4- 1.209e-07 1.167e-07 -6.917 -6.933 -0.016 13.74 + NaHCO3 1.267e-11 1.267e-11 -10.897 -10.897 0.000 1.80 + NaCO3- 8.122e-16 7.833e-16 -15.090 -15.106 -0.016 -1.03 + NaOH 4.762e-24 4.763e-24 -23.322 -23.322 0.000 (0) +O(0) 5.111e-04 + O2 2.555e-04 2.556e-04 -3.593 -3.592 0.000 30.40 +S(-2) 0.000e+00 + H2S 0.000e+00 0.000e+00 -137.289 -137.289 0.000 37.16 + HS- 0.000e+00 0.000e+00 -139.615 -139.631 -0.016 20.60 + S-2 0.000e+00 0.000e+00 -147.886 -147.949 -0.062 (0) +S(6) 2.351e-04 + SO4-2 2.274e-04 1.970e-04 -3.643 -3.706 -0.062 14.51 + CaSO4 5.643e-06 5.644e-06 -5.248 -5.248 0.000 7.50 + MgSO4 1.378e-06 1.378e-06 -5.861 -5.861 0.000 5.84 + HSO4- 4.988e-07 4.810e-07 -6.302 -6.318 -0.016 40.28 + NaSO4- 1.209e-07 1.167e-07 -6.917 -6.933 -0.016 13.74 + CaHSO4+ 9.664e-10 9.319e-10 -9.015 -9.031 -0.016 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Anhydrite -3.22 -7.50 -4.28 CaSO4 + Aragonite -7.91 -16.24 -8.34 CaCO3 + Calcite -7.76 -16.24 -8.48 CaCO3 + CH4(g) -142.75 -145.55 -2.80 CH4 + CO2(g) -3.50 -4.97 -1.47 CO2 + Dolomite -16.13 -33.22 -17.09 CaMg(CO3)2 + Gypsum -2.92 -7.50 -4.58 CaSO4:2H2O + H2(g) -41.29 -44.39 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + H2S(g) -136.24 -144.23 -7.99 H2S + Halite -9.39 -7.82 1.57 NaCl + O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000 + Sulfur -100.93 -96.05 4.88 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 0. 20 x precipitation +Using pure phase assemblage 0. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +CO2(g) -1.50 -2.97 -1.47 1.000e+01 9.996e+00 -4.065e-03 +Calcite 0.00 -8.48 -8.48 1.000e-01 9.966e-02 -3.411e-04 +Dolomite 0.00 -17.09 -17.09 1.600e+00 1.599e+00 -1.350e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 7.117e-03 7.117e-03 + Ca 1.883e-03 1.883e-03 + Cl 1.337e-04 1.337e-04 + Mg 1.386e-03 1.386e-03 + Na 1.227e-04 1.227e-04 + S 2.351e-04 2.351e-04 + +----------------------------Description of solution---------------------------- + + pH = 7.047 Charge balance + pe = 13.575 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 575 + Density (g/cm³) = 0.99747 + Volume (L) = 1.00305 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 9.638e-03 + Mass of water (kg) = 9.999e-01 + Total alkalinity (eq/kg) = 6.056e-03 + Total CO2 (mol/kg) = 7.117e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.056e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 9 + Total H = 1.110125e+02 + Total O = 5.552494e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.251e-07 1.128e-07 -6.903 -6.948 -0.045 -4.04 + H+ 9.812e-08 8.974e-08 -7.008 -7.047 -0.039 0.00 + H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -143.556 -143.555 0.001 35.46 +C(4) 7.117e-03 + HCO3- 5.881e-03 5.331e-03 -2.231 -2.273 -0.043 24.77 + CO2 1.073e-03 1.076e-03 -2.969 -2.968 0.001 34.43 + CaHCO3+ 8.907e-05 8.087e-05 -4.050 -4.092 -0.042 9.72 + MgHCO3+ 6.084e-05 5.494e-05 -4.216 -4.260 -0.044 5.53 + CaCO3 5.553e-06 5.565e-06 -5.256 -5.255 0.001 -14.60 + CO3-2 4.127e-06 2.786e-06 -5.384 -5.555 -0.171 -5.02 + MgCO3 2.336e-06 2.341e-06 -5.631 -5.631 0.001 -17.09 + NaHCO3 3.309e-07 3.316e-07 -6.480 -6.479 0.001 1.80 + (CO2)2 2.120e-08 2.125e-08 -7.674 -7.673 0.001 68.87 + NaCO3- 6.353e-09 5.739e-09 -8.197 -8.241 -0.044 -0.93 +Ca 1.883e-03 + Ca+2 1.762e-03 1.189e-03 -2.754 -2.925 -0.171 -17.93 + CaHCO3+ 8.907e-05 8.087e-05 -4.050 -4.092 -0.042 9.72 + CaSO4 2.601e-05 2.607e-05 -4.585 -4.584 0.001 7.50 + CaCO3 5.553e-06 5.565e-06 -5.256 -5.255 0.001 -14.60 + CaOH+ 2.433e-09 2.198e-09 -8.614 -8.658 -0.044 (0) + CaHSO4+ 1.702e-11 1.538e-11 -10.769 -10.813 -0.044 (0) +Cl 1.337e-04 + Cl- 1.337e-04 1.206e-04 -3.874 -3.918 -0.045 18.14 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001 28.61 +Mg 1.386e-03 + Mg+2 1.297e-03 8.807e-04 -2.887 -3.055 -0.168 -21.62 + MgHCO3+ 6.084e-05 5.494e-05 -4.216 -4.260 -0.044 5.53 + MgSO4 2.540e-05 2.546e-05 -4.595 -4.594 0.001 5.84 + MgCO3 2.336e-06 2.341e-06 -5.631 -5.631 0.001 -17.09 + MgOH+ 3.919e-08 3.563e-08 -7.407 -7.448 -0.041 (0) +Na 1.227e-04 + Na+ 1.223e-04 1.106e-04 -3.913 -3.956 -0.043 -1.38 + NaHCO3 3.309e-07 3.316e-07 -6.480 -6.479 0.001 1.80 + NaSO4- 7.541e-08 6.836e-08 -7.123 -7.165 -0.043 14.31 + NaCO3- 6.353e-09 5.739e-09 -8.197 -8.241 -0.044 -0.93 + NaOH 1.245e-21 1.247e-21 -20.905 -20.904 0.001 (0) +O(0) 5.111e-04 + O2 2.556e-04 2.561e-04 -3.593 -3.592 0.001 30.40 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -142.238 -142.283 -0.045 20.67 + H2S 0.000e+00 0.000e+00 -142.389 -142.388 0.001 37.16 + S-2 0.000e+00 0.000e+00 -147.981 -148.154 -0.172 (0) +S(6) 2.351e-04 + SO4-2 1.836e-04 1.233e-04 -3.736 -3.909 -0.173 14.76 + CaSO4 2.601e-05 2.607e-05 -4.585 -4.584 0.001 7.50 + MgSO4 2.540e-05 2.546e-05 -4.595 -4.594 0.001 5.84 + NaSO4- 7.541e-08 6.836e-08 -7.123 -7.165 -0.043 14.31 + HSO4- 1.191e-09 1.076e-09 -8.924 -8.968 -0.044 40.34 + CaHSO4+ 1.702e-11 1.538e-11 -10.769 -10.813 -0.044 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Anhydrite -2.56 -6.83 -4.28 CaSO4 + Aragonite -0.14 -8.48 -8.34 CaCO3 + Calcite 0.00 -8.48 -8.48 CaCO3 + CH4(g) -140.75 -143.56 -2.80 CH4 + CO2(g) -1.50 -2.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 + Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 + Gypsum -2.25 -6.83 -4.58 CaSO4:2H2O + H2(g) -41.29 -44.39 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + H2S(g) -141.34 -149.33 -7.99 H2S + Halite -9.44 -7.87 1.57 NaCl + O2(g) -0.70 -3.59 -2.89 O2 + Sulfur -106.03 -101.14 4.88 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 5. +------------------------------------ + + PRINT + selected_output true + status false + ADVECTION + cells 1 + shifts 200 + print_frequency 200 + USER_GRAPH 1 Example 14 + -headings PV As(ppb) Ca(M) Mg(M) Na(M) pH + -chart_title "Chemical Evolution of the Central Oklahoma Aquifer" + -axis_titles "Pore volumes or shift number" "Log(Concentration, in ppb or molal)" "pH" + -axis_scale x_axis 0 200 + -axis_scale y_axis 1e-6 100 auto auto Log + 10 GRAPH_X STEP_NO + 20 GRAPH_Y TOT("As") * 74.92e6, TOT("Ca"), TOT("Mg"), TOT("Na") + 30 GRAPH_SY -LA("H+") + END +------------------------------------ +Beginning of advection calculations. +------------------------------------ + +Beginning of advection time step 1, cumulative pore volumes 1.000000. +Beginning of advection time step 2, cumulative pore volumes 2.000000. +Beginning of advection time step 3, cumulative pore volumes 3.000000. +Beginning of advection time step 4, cumulative pore volumes 4.000000. +Beginning of advection time step 5, cumulative pore volumes 5.000000. +Beginning of advection time step 6, cumulative pore volumes 6.000000. +Beginning of advection time step 7, cumulative pore volumes 7.000000. +Beginning of advection time step 8, cumulative pore volumes 8.000000. +Beginning of advection time step 9, cumulative pore volumes 9.000000. +Beginning of advection time step 10, cumulative pore volumes 10.000000. +Beginning of advection time step 11, cumulative pore volumes 11.000000. +Beginning of advection time step 12, cumulative pore volumes 12.000000. +Beginning of advection time step 13, cumulative pore volumes 13.000000. +Beginning of advection time step 14, cumulative pore volumes 14.000000. +Beginning of advection time step 15, cumulative pore volumes 15.000000. +Beginning of advection time step 16, cumulative pore volumes 16.000000. +Beginning of advection time step 17, cumulative pore volumes 17.000000. +Beginning of advection time step 18, cumulative pore volumes 18.000000. +Beginning of advection time step 19, cumulative pore volumes 19.000000. +Beginning of advection time step 20, cumulative pore volumes 20.000000. +Beginning of advection time step 21, cumulative pore volumes 21.000000. +Beginning of advection time step 22, cumulative pore volumes 22.000000. +Beginning of advection time step 23, cumulative pore volumes 23.000000. +Beginning of advection time step 24, cumulative pore volumes 24.000000. +Beginning of advection time step 25, cumulative pore volumes 25.000000. +Beginning of advection time step 26, cumulative pore volumes 26.000000. +Beginning of advection time step 27, cumulative pore volumes 27.000000. +Beginning of advection time step 28, cumulative pore volumes 28.000000. +Beginning of advection time step 29, cumulative pore volumes 29.000000. +Beginning of advection time step 30, cumulative pore volumes 30.000000. +Beginning of advection time step 31, cumulative pore volumes 31.000000. +Beginning of advection time step 32, cumulative pore volumes 32.000000. +Beginning of advection time step 33, cumulative pore volumes 33.000000. +Beginning of advection time step 34, cumulative pore volumes 34.000000. +Beginning of advection time step 35, cumulative pore volumes 35.000000. +Beginning of advection time step 36, cumulative pore volumes 36.000000. +Beginning of advection time step 37, cumulative pore volumes 37.000000. +Beginning of advection time step 38, cumulative pore volumes 38.000000. +Beginning of advection time step 39, cumulative pore volumes 39.000000. +Beginning of advection time step 40, cumulative pore volumes 40.000000. +Beginning of advection time step 41, cumulative pore volumes 41.000000. +Beginning of advection time step 42, cumulative pore volumes 42.000000. +Beginning of advection time step 43, cumulative pore volumes 43.000000. +Beginning of advection time step 44, cumulative pore volumes 44.000000. +Beginning of advection time step 45, cumulative pore volumes 45.000000. +Beginning of advection time step 46, cumulative pore volumes 46.000000. +Beginning of advection time step 47, cumulative pore volumes 47.000000. +Beginning of advection time step 48, cumulative pore volumes 48.000000. +Beginning of advection time step 49, cumulative pore volumes 49.000000. +Beginning of advection time step 50, cumulative pore volumes 50.000000. +Beginning of advection time step 51, cumulative pore volumes 51.000000. +Beginning of advection time step 52, cumulative pore volumes 52.000000. +Beginning of advection time step 53, cumulative pore volumes 53.000000. +Beginning of advection time step 54, cumulative pore volumes 54.000000. +Beginning of advection time step 55, cumulative pore volumes 55.000000. +Beginning of advection time step 56, cumulative pore volumes 56.000000. +Beginning of advection time step 57, cumulative pore volumes 57.000000. +Beginning of advection time step 58, cumulative pore volumes 58.000000. +Beginning of advection time step 59, cumulative pore volumes 59.000000. +Beginning of advection time step 60, cumulative pore volumes 60.000000. +Beginning of advection time step 61, cumulative pore volumes 61.000000. +Beginning of advection time step 62, cumulative pore volumes 62.000000. +Beginning of advection time step 63, cumulative pore volumes 63.000000. +Beginning of advection time step 64, cumulative pore volumes 64.000000. +Beginning of advection time step 65, cumulative pore volumes 65.000000. +Beginning of advection time step 66, cumulative pore volumes 66.000000. +Beginning of advection time step 67, cumulative pore volumes 67.000000. +Beginning of advection time step 68, cumulative pore volumes 68.000000. +Beginning of advection time step 69, cumulative pore volumes 69.000000. +Beginning of advection time step 70, cumulative pore volumes 70.000000. +Beginning of advection time step 71, cumulative pore volumes 71.000000. +Beginning of advection time step 72, cumulative pore volumes 72.000000. +Beginning of advection time step 73, cumulative pore volumes 73.000000. +Beginning of advection time step 74, cumulative pore volumes 74.000000. +Beginning of advection time step 75, cumulative pore volumes 75.000000. +Beginning of advection time step 76, cumulative pore volumes 76.000000. +Beginning of advection time step 77, cumulative pore volumes 77.000000. +Beginning of advection time step 78, cumulative pore volumes 78.000000. +Beginning of advection time step 79, cumulative pore volumes 79.000000. +Beginning of advection time step 80, cumulative pore volumes 80.000000. +Beginning of advection time step 81, cumulative pore volumes 81.000000. +Beginning of advection time step 82, cumulative pore volumes 82.000000. +Beginning of advection time step 83, cumulative pore volumes 83.000000. +Beginning of advection time step 84, cumulative pore volumes 84.000000. +Beginning of advection time step 85, cumulative pore volumes 85.000000. +Beginning of advection time step 86, cumulative pore volumes 86.000000. +Beginning of advection time step 87, cumulative pore volumes 87.000000. +Beginning of advection time step 88, cumulative pore volumes 88.000000. +Beginning of advection time step 89, cumulative pore volumes 89.000000. +Beginning of advection time step 90, cumulative pore volumes 90.000000. +Beginning of advection time step 91, cumulative pore volumes 91.000000. +Beginning of advection time step 92, cumulative pore volumes 92.000000. +Beginning of advection time step 93, cumulative pore volumes 93.000000. +Beginning of advection time step 94, cumulative pore volumes 94.000000. +Beginning of advection time step 95, cumulative pore volumes 95.000000. +Beginning of advection time step 96, cumulative pore volumes 96.000000. +Beginning of advection time step 97, cumulative pore volumes 97.000000. +Beginning of advection time step 98, cumulative pore volumes 98.000000. +Beginning of advection time step 99, cumulative pore volumes 99.000000. +Beginning of advection time step 100, cumulative pore volumes 100.000000. +Beginning of advection time step 101, cumulative pore volumes 101.000000. +Beginning of advection time step 102, cumulative pore volumes 102.000000. +Beginning of advection time step 103, cumulative pore volumes 103.000000. +Beginning of advection time step 104, cumulative pore volumes 104.000000. +Beginning of advection time step 105, cumulative pore volumes 105.000000. +Beginning of advection time step 106, cumulative pore volumes 106.000000. +Beginning of advection time step 107, cumulative pore volumes 107.000000. +Beginning of advection time step 108, cumulative pore volumes 108.000000. +Beginning of advection time step 109, cumulative pore volumes 109.000000. +Beginning of advection time step 110, cumulative pore volumes 110.000000. +Beginning of advection time step 111, cumulative pore volumes 111.000000. +Beginning of advection time step 112, cumulative pore volumes 112.000000. +Beginning of advection time step 113, cumulative pore volumes 113.000000. +Beginning of advection time step 114, cumulative pore volumes 114.000000. +Beginning of advection time step 115, cumulative pore volumes 115.000000. +Beginning of advection time step 116, cumulative pore volumes 116.000000. +Beginning of advection time step 117, cumulative pore volumes 117.000000. +Beginning of advection time step 118, cumulative pore volumes 118.000000. +Beginning of advection time step 119, cumulative pore volumes 119.000000. +Beginning of advection time step 120, cumulative pore volumes 120.000000. +Beginning of advection time step 121, cumulative pore volumes 121.000000. +Beginning of advection time step 122, cumulative pore volumes 122.000000. +Beginning of advection time step 123, cumulative pore volumes 123.000000. +Beginning of advection time step 124, cumulative pore volumes 124.000000. +Beginning of advection time step 125, cumulative pore volumes 125.000000. +Beginning of advection time step 126, cumulative pore volumes 126.000000. +Beginning of advection time step 127, cumulative pore volumes 127.000000. +Beginning of advection time step 128, cumulative pore volumes 128.000000. +Beginning of advection time step 129, cumulative pore volumes 129.000000. +Beginning of advection time step 130, cumulative pore volumes 130.000000. +Beginning of advection time step 131, cumulative pore volumes 131.000000. +Beginning of advection time step 132, cumulative pore volumes 132.000000. +Beginning of advection time step 133, cumulative pore volumes 133.000000. +Beginning of advection time step 134, cumulative pore volumes 134.000000. +Beginning of advection time step 135, cumulative pore volumes 135.000000. +Beginning of advection time step 136, cumulative pore volumes 136.000000. +Beginning of advection time step 137, cumulative pore volumes 137.000000. +Beginning of advection time step 138, cumulative pore volumes 138.000000. +Beginning of advection time step 139, cumulative pore volumes 139.000000. +Beginning of advection time step 140, cumulative pore volumes 140.000000. +Beginning of advection time step 141, cumulative pore volumes 141.000000. +Beginning of advection time step 142, cumulative pore volumes 142.000000. +Beginning of advection time step 143, cumulative pore volumes 143.000000. +Beginning of advection time step 144, cumulative pore volumes 144.000000. +Beginning of advection time step 145, cumulative pore volumes 145.000000. +Beginning of advection time step 146, cumulative pore volumes 146.000000. +Beginning of advection time step 147, cumulative pore volumes 147.000000. +Beginning of advection time step 148, cumulative pore volumes 148.000000. +Beginning of advection time step 149, cumulative pore volumes 149.000000. +Beginning of advection time step 150, cumulative pore volumes 150.000000. +Beginning of advection time step 151, cumulative pore volumes 151.000000. +Beginning of advection time step 152, cumulative pore volumes 152.000000. +Beginning of advection time step 153, cumulative pore volumes 153.000000. +Beginning of advection time step 154, cumulative pore volumes 154.000000. +Beginning of advection time step 155, cumulative pore volumes 155.000000. +Beginning of advection time step 156, cumulative pore volumes 156.000000. +Beginning of advection time step 157, cumulative pore volumes 157.000000. +Beginning of advection time step 158, cumulative pore volumes 158.000000. +Beginning of advection time step 159, cumulative pore volumes 159.000000. +Beginning of advection time step 160, cumulative pore volumes 160.000000. +Beginning of advection time step 161, cumulative pore volumes 161.000000. +Beginning of advection time step 162, cumulative pore volumes 162.000000. +Beginning of advection time step 163, cumulative pore volumes 163.000000. +Beginning of advection time step 164, cumulative pore volumes 164.000000. +Beginning of advection time step 165, cumulative pore volumes 165.000000. +Beginning of advection time step 166, cumulative pore volumes 166.000000. +Beginning of advection time step 167, cumulative pore volumes 167.000000. +Beginning of advection time step 168, cumulative pore volumes 168.000000. +Beginning of advection time step 169, cumulative pore volumes 169.000000. +Beginning of advection time step 170, cumulative pore volumes 170.000000. +Beginning of advection time step 171, cumulative pore volumes 171.000000. +Beginning of advection time step 172, cumulative pore volumes 172.000000. +Beginning of advection time step 173, cumulative pore volumes 173.000000. +Beginning of advection time step 174, cumulative pore volumes 174.000000. +Beginning of advection time step 175, cumulative pore volumes 175.000000. +Beginning of advection time step 176, cumulative pore volumes 176.000000. +Beginning of advection time step 177, cumulative pore volumes 177.000000. +Beginning of advection time step 178, cumulative pore volumes 178.000000. +Beginning of advection time step 179, cumulative pore volumes 179.000000. +Beginning of advection time step 180, cumulative pore volumes 180.000000. +Beginning of advection time step 181, cumulative pore volumes 181.000000. +Beginning of advection time step 182, cumulative pore volumes 182.000000. +Beginning of advection time step 183, cumulative pore volumes 183.000000. +Beginning of advection time step 184, cumulative pore volumes 184.000000. +Beginning of advection time step 185, cumulative pore volumes 185.000000. +Beginning of advection time step 186, cumulative pore volumes 186.000000. +Beginning of advection time step 187, cumulative pore volumes 187.000000. +Beginning of advection time step 188, cumulative pore volumes 188.000000. +Beginning of advection time step 189, cumulative pore volumes 189.000000. +Beginning of advection time step 190, cumulative pore volumes 190.000000. +Beginning of advection time step 191, cumulative pore volumes 191.000000. +Beginning of advection time step 192, cumulative pore volumes 192.000000. +Beginning of advection time step 193, cumulative pore volumes 193.000000. +Beginning of advection time step 194, cumulative pore volumes 194.000000. +Beginning of advection time step 195, cumulative pore volumes 195.000000. +Beginning of advection time step 196, cumulative pore volumes 196.000000. +Beginning of advection time step 197, cumulative pore volumes 197.000000. +Beginning of advection time step 198, cumulative pore volumes 198.000000. +Beginning of advection time step 199, cumulative pore volumes 199.000000. +Beginning of advection time step 200, cumulative pore volumes 200.000000. + +Cell 1. + +Using solution 1. Solution after simulation 4. +Using exchange 1. Exchange assemblage after simulation 5. +Using surface 1. +Using pure phase assemblage 1. Pure-phase assemblage after simulation 5. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Calcite -0.00 -8.48 -8.48 0.000e+00 0 0.000e+00 +Dolomite 0.00 -17.09 -17.09 1.568e+00 1.568e+00 3.623e-07 + +------------------------------Surface composition------------------------------ + +Diffuse Double Layer Surface-Complexation Model + +Surf + 2.268e-03 Surface charge, eq + 1.216e-02 sigma, C/m² + 4.728e-02 psi, V + -1.840e+00 -F*psi/RT + 1.587e-01 exp(-F*psi/RT) + 6.000e+02 specific area, m²/g + 1.800e+04 m² for 3.000e+01 g + + +Surf + 7.000e-02 moles + Mole Log + Species Moles Fraction Molality Molality + + SurfOH 4.963e-02 0.709 4.963e-02 -1.304 + SurfOH2+ 1.380e-02 0.197 1.380e-02 -1.860 + SurfO- 4.090e-03 0.058 4.090e-03 -2.388 + SurfOHAsO4-3 2.478e-03 0.035 2.478e-03 -2.606 + SurfHAsO4- 4.289e-06 0.000 4.289e-06 -5.368 + SurfH2AsO4 3.858e-08 0.000 3.858e-08 -7.414 + +-----------------------------Exchange composition------------------------------ + +X 1.000e+00 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + CaX2 3.393e-01 6.785e-01 6.785e-01 -0.171 + MgX2 1.603e-01 3.205e-01 3.205e-01 -0.168 + NaX 9.588e-04 9.588e-04 9.588e-04 -0.043 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + As 3.594e-10 3.593e-10 + C 7.117e-03 7.116e-03 + Ca 1.869e-03 1.869e-03 + Cl 1.337e-04 1.337e-04 + Mg 1.399e-03 1.399e-03 + Na 1.227e-04 1.227e-04 + S 2.351e-04 2.351e-04 + +----------------------------Description of solution---------------------------- + + pH = 7.047 Charge balance + pe = 13.575 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 575 + Density (g/cm³) = 0.99747 + Volume (L) = 1.00305 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 9.636e-03 + Mass of water (kg) = 9.999e-01 + Total alkalinity (eq/kg) = 6.054e-03 + Total CO2 (mol/kg) = 7.117e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 6.817e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 13 + Total H = 1.110125e+02 + Total O = 5.552494e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.250e-07 1.127e-07 -6.903 -6.948 -0.045 -4.04 + H+ 9.821e-08 8.981e-08 -7.008 -7.047 -0.039 0.00 + H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 +As 3.594e-10 + HAsO4-2 2.240e-10 1.492e-10 -9.650 -9.826 -0.176 (0) + H2AsO4- 1.353e-10 1.222e-10 -9.869 -9.913 -0.044 (0) + AsO4-3 1.311e-14 5.254e-15 -13.882 -14.279 -0.397 (0) + H3AsO4 1.904e-15 1.908e-15 -14.720 -14.719 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -143.556 -143.555 0.001 35.46 +C(4) 7.117e-03 + HCO3- 5.880e-03 5.330e-03 -2.231 -2.273 -0.043 24.77 + CO2 1.074e-03 1.077e-03 -2.969 -2.968 0.001 34.43 + CaHCO3+ 8.840e-05 8.026e-05 -4.054 -4.096 -0.042 9.72 + MgHCO3+ 6.141e-05 5.545e-05 -4.212 -4.256 -0.044 5.53 + CaCO3 5.506e-06 5.518e-06 -5.259 -5.258 0.001 -14.60 + CO3-2 4.122e-06 2.783e-06 -5.385 -5.555 -0.171 -5.02 + MgCO3 2.356e-06 2.361e-06 -5.628 -5.627 0.001 -17.09 + NaHCO3 3.309e-07 3.316e-07 -6.480 -6.479 0.001 1.80 + (CO2)2 2.123e-08 2.127e-08 -7.673 -7.672 0.001 68.87 + NaCO3- 6.347e-09 5.734e-09 -8.197 -8.242 -0.044 -0.93 +Ca 1.869e-03 + Ca+2 1.749e-03 1.180e-03 -2.757 -2.928 -0.171 -17.93 + CaHCO3+ 8.840e-05 8.026e-05 -4.054 -4.096 -0.042 9.72 + CaSO4 2.582e-05 2.587e-05 -4.588 -4.587 0.001 7.50 + CaCO3 5.506e-06 5.518e-06 -5.259 -5.258 0.001 -14.60 + CaOH+ 2.413e-09 2.180e-09 -8.617 -8.661 -0.044 (0) + CaHSO4+ 1.691e-11 1.527e-11 -10.772 -10.816 -0.044 (0) +Cl 1.337e-04 + Cl- 1.337e-04 1.206e-04 -3.874 -3.918 -0.045 18.14 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001 28.61 +Mg 1.399e-03 + Mg+2 1.310e-03 8.891e-04 -2.883 -3.051 -0.168 -21.62 + MgHCO3+ 6.141e-05 5.545e-05 -4.212 -4.256 -0.044 5.53 + MgSO4 2.564e-05 2.569e-05 -4.591 -4.590 0.001 5.84 + MgCO3 2.356e-06 2.361e-06 -5.628 -5.627 0.001 -17.09 + MgOH+ 3.953e-08 3.593e-08 -7.403 -7.444 -0.041 (0) +Na 1.227e-04 + Na+ 1.223e-04 1.106e-04 -3.913 -3.956 -0.043 -1.38 + NaHCO3 3.309e-07 3.316e-07 -6.480 -6.479 0.001 1.80 + NaSO4- 7.541e-08 6.836e-08 -7.123 -7.165 -0.043 14.31 + NaCO3- 6.347e-09 5.734e-09 -8.197 -8.242 -0.044 -0.93 + NaOH 1.244e-21 1.247e-21 -20.905 -20.904 0.001 (0) +O(0) 5.111e-04 + O2 2.556e-04 2.561e-04 -3.593 -3.592 0.001 30.40 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -142.238 -142.283 -0.045 20.67 + H2S 0.000e+00 0.000e+00 -142.389 -142.388 0.001 37.16 + S-2 0.000e+00 0.000e+00 -147.982 -148.154 -0.172 (0) +S(6) 2.351e-04 + SO4-2 1.835e-04 1.233e-04 -3.736 -3.909 -0.173 14.76 + CaSO4 2.582e-05 2.587e-05 -4.588 -4.587 0.001 7.50 + MgSO4 2.564e-05 2.569e-05 -4.591 -4.590 0.001 5.84 + NaSO4- 7.541e-08 6.836e-08 -7.123 -7.165 -0.043 14.31 + HSO4- 1.192e-09 1.076e-09 -8.924 -8.968 -0.044 40.34 + CaHSO4+ 1.691e-11 1.527e-11 -10.772 -10.816 -0.044 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Anhydrite -2.56 -6.84 -4.28 CaSO4 + Aragonite -0.15 -8.48 -8.34 CaCO3 + Calcite -0.00 -8.48 -8.48 CaCO3 + CH4(g) -140.75 -143.55 -2.80 CH4 + CO2(g) -1.50 -2.97 -1.47 CO2 + Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 + Gypsum -2.25 -6.84 -4.58 CaSO4:2H2O + H2(g) -41.29 -44.39 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + H2S(g) -141.34 -149.33 -7.99 H2S + Halite -9.44 -7.87 1.57 NaCl + O2(g) -0.70 -3.59 -2.89 O2 + Sulfur -106.03 -101.14 4.88 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 6. +------------------------------------ + +------------------------------- +End of Run after 0.106 Seconds. +------------------------------- + diff --git a/phreeqc3-examples/ex14.sel b/phreeqc3-examples/ex14.sel new file mode 100644 index 00000000..21dc20cc --- /dev/null +++ b/phreeqc3-examples/ex14.sel @@ -0,0 +1,202 @@ + step m_Ca m_Mg m_Na umol_As pH mmol_sorbedAs + 1 4.6445e-01 1.6199e-01 5.4020e+00 2.5000e-02 5.8852e+00 0.0000e+00 + 1 3.4330e-04 2.4396e-04 9.3322e-02 1.5374e-03 7.2244e+00 2.5220e+00 + 2 2.8378e-05 1.9029e-05 2.3438e-02 1.8099e-01 8.6638e+00 2.5218e+00 + 3 1.5125e-05 9.3869e-06 1.4671e-02 1.1874e+00 9.1652e+00 2.5206e+00 + 4 1.3203e-05 7.9863e-06 1.2636e-02 1.9995e+00 9.3067e+00 2.5186e+00 + 5 1.2796e-05 7.6909e-06 1.1843e-02 2.3254e+00 9.3475e+00 2.5163e+00 + 6 1.2832e-05 7.7187e-06 1.1443e-02 2.3686e+00 9.3517e+00 2.5139e+00 + 7 1.3044e-05 7.8764e-06 1.1198e-02 2.2855e+00 9.3410e+00 2.5117e+00 + 8 1.3342e-05 8.0957e-06 1.1024e-02 2.1549e+00 9.3241e+00 2.5095e+00 + 9 1.3684e-05 8.3485e-06 1.0885e-02 2.0118e+00 9.3045e+00 2.5075e+00 + 10 1.4056e-05 8.6224e-06 1.0764e-02 1.8704e+00 9.2840e+00 2.5056e+00 + 11 1.4449e-05 8.9121e-06 1.0655e-02 1.7362e+00 9.2632e+00 2.5039e+00 + 12 1.4861e-05 9.2154e-06 1.0554e-02 1.6107e+00 9.2424e+00 2.5023e+00 + 13 1.5290e-05 9.5320e-06 1.0459e-02 1.4941e+00 9.2216e+00 2.5008e+00 + 14 1.5738e-05 9.8619e-06 1.0370e-02 1.3860e+00 9.2011e+00 2.4994e+00 + 15 1.6204e-05 1.0206e-05 1.0285e-02 1.2857e+00 9.1806e+00 2.4981e+00 + 16 1.6691e-05 1.0564e-05 1.0205e-02 1.1928e+00 9.1602e+00 2.4969e+00 + 17 1.7198e-05 1.0938e-05 1.0128e-02 1.1065e+00 9.1400e+00 2.4958e+00 + 18 1.7728e-05 1.1329e-05 1.0055e-02 1.0264e+00 9.1198e+00 2.4948e+00 + 19 1.8282e-05 1.1737e-05 9.9848e-03 9.5190e-01 9.0996e+00 2.4938e+00 + 20 1.8861e-05 1.2164e-05 9.9179e-03 8.8267e-01 9.0795e+00 2.4929e+00 + 21 1.9467e-05 1.2611e-05 9.8538e-03 8.1826e-01 9.0595e+00 2.4921e+00 + 22 2.0103e-05 1.3079e-05 9.7923e-03 7.5833e-01 9.0394e+00 2.4914e+00 + 23 2.0768e-05 1.3570e-05 9.7333e-03 7.0254e-01 9.0193e+00 2.4907e+00 + 24 2.1467e-05 1.4084e-05 9.6765e-03 6.5060e-01 8.9992e+00 2.4900e+00 + 25 2.2200e-05 1.4625e-05 9.6219e-03 6.0224e-01 8.9790e+00 2.4894e+00 + 26 2.2971e-05 1.5193e-05 9.5693e-03 5.5721e-01 8.9588e+00 2.4889e+00 + 27 2.3781e-05 1.5790e-05 9.5185e-03 5.1528e-01 8.9385e+00 2.4883e+00 + 28 2.4634e-05 1.6419e-05 9.4694e-03 4.7623e-01 8.9182e+00 2.4879e+00 + 29 2.5532e-05 1.7081e-05 9.4220e-03 4.3988e-01 8.8977e+00 2.4874e+00 + 30 2.6478e-05 1.7779e-05 9.3760e-03 4.0605e-01 8.8772e+00 2.4870e+00 + 31 2.7477e-05 1.8515e-05 9.3315e-03 3.7456e-01 8.8565e+00 2.4866e+00 + 32 2.8531e-05 1.9292e-05 9.2883e-03 3.4527e-01 8.8357e+00 2.4863e+00 + 33 2.9645e-05 2.0113e-05 9.2462e-03 3.1803e-01 8.8148e+00 2.4860e+00 + 34 3.0822e-05 2.0981e-05 9.2053e-03 2.9271e-01 8.7938e+00 2.4857e+00 + 35 3.2069e-05 2.1900e-05 9.1654e-03 2.6918e-01 8.7726e+00 2.4854e+00 + 36 3.3389e-05 2.2873e-05 9.1264e-03 2.4733e-01 8.7512e+00 2.4852e+00 + 37 3.4788e-05 2.3904e-05 9.0883e-03 2.2705e-01 8.7296e+00 2.4849e+00 + 38 3.6272e-05 2.4998e-05 9.0509e-03 2.0824e-01 8.7079e+00 2.4847e+00 + 39 3.7849e-05 2.6161e-05 9.0142e-03 1.9080e-01 8.6859e+00 2.4845e+00 + 40 3.9524e-05 2.7396e-05 8.9781e-03 1.7464e-01 8.6638e+00 2.4844e+00 + 41 4.1307e-05 2.8710e-05 8.9424e-03 1.5969e-01 8.6414e+00 2.4842e+00 + 42 4.3204e-05 3.0109e-05 8.9072e-03 1.4586e-01 8.6188e+00 2.4841e+00 + 43 4.5227e-05 3.1600e-05 8.8723e-03 1.3308e-01 8.5960e+00 2.4839e+00 + 44 4.7385e-05 3.3190e-05 8.8375e-03 1.2128e-01 8.5729e+00 2.4838e+00 + 45 4.9689e-05 3.4889e-05 8.8029e-03 1.1039e-01 8.5496e+00 2.4837e+00 + 46 5.2151e-05 3.6704e-05 8.7684e-03 1.0036e-01 8.5260e+00 2.4836e+00 + 47 5.4786e-05 3.8647e-05 8.7337e-03 9.1131e-02 8.5021e+00 2.4835e+00 + 48 5.7607e-05 4.0727e-05 8.6988e-03 8.2642e-02 8.4779e+00 2.4834e+00 + 49 6.0632e-05 4.2957e-05 8.6636e-03 7.4844e-02 8.4535e+00 2.4834e+00 + 50 6.3879e-05 4.5350e-05 8.6280e-03 6.7692e-02 8.4287e+00 2.4833e+00 + 51 6.7366e-05 4.7921e-05 8.5918e-03 6.1139e-02 8.4036e+00 2.4832e+00 + 52 7.1116e-05 5.0686e-05 8.5549e-03 5.5143e-02 8.3782e+00 2.4832e+00 + 53 7.5154e-05 5.3663e-05 8.5170e-03 4.9665e-02 8.3525e+00 2.4831e+00 + 54 7.9505e-05 5.6870e-05 8.4782e-03 4.4666e-02 8.3264e+00 2.4831e+00 + 55 8.4198e-05 6.0331e-05 8.4382e-03 4.0112e-02 8.2999e+00 2.4830e+00 + 56 8.9267e-05 6.4068e-05 8.3967e-03 3.5970e-02 8.2732e+00 2.4830e+00 + 57 9.4747e-05 6.8108e-05 8.3536e-03 3.2207e-02 8.2460e+00 2.4830e+00 + 58 1.0068e-04 7.2479e-05 8.3087e-03 2.8796e-02 8.2185e+00 2.4829e+00 + 59 1.0710e-04 7.7215e-05 8.2618e-03 2.5708e-02 8.1906e+00 2.4829e+00 + 60 1.1406e-04 8.2350e-05 8.2125e-03 2.2918e-02 8.1624e+00 2.4829e+00 + 61 1.2162e-04 8.7923e-05 8.1606e-03 2.0401e-02 8.1338e+00 2.4829e+00 + 62 1.2983e-04 9.3976e-05 8.1057e-03 1.8135e-02 8.1048e+00 2.4828e+00 + 63 1.3876e-04 1.0056e-04 8.0477e-03 1.6100e-02 8.0754e+00 2.4828e+00 + 64 1.4847e-04 1.0772e-04 7.9860e-03 1.4274e-02 8.0457e+00 2.4828e+00 + 65 1.5904e-04 1.1551e-04 7.9203e-03 1.2640e-02 8.0156e+00 2.4828e+00 + 66 1.7055e-04 1.2400e-04 7.8503e-03 1.1180e-02 7.9852e+00 2.4828e+00 + 67 1.8310e-04 1.3326e-04 7.7754e-03 9.8787e-03 7.9545e+00 2.4828e+00 + 68 1.9678e-04 1.4334e-04 7.6953e-03 8.7213e-03 7.9235e+00 2.4828e+00 + 69 2.1170e-04 1.5434e-04 7.6094e-03 7.6939e-03 7.8922e+00 2.4828e+00 + 70 2.2795e-04 1.6633e-04 7.5173e-03 6.7838e-03 7.8607e+00 2.4828e+00 + 71 2.4567e-04 1.7939e-04 7.4184e-03 5.9792e-03 7.8290e+00 2.4828e+00 + 72 2.6497e-04 1.9363e-04 7.3122e-03 5.2695e-03 7.7972e+00 2.4828e+00 + 73 2.8598e-04 2.0912e-04 7.1983e-03 4.6446e-03 7.7652e+00 2.4827e+00 + 74 3.0883e-04 2.2596e-04 7.0761e-03 4.0956e-03 7.7332e+00 2.4827e+00 + 75 3.3363e-04 2.4425e-04 6.9451e-03 3.6140e-03 7.7013e+00 2.4827e+00 + 76 3.6051e-04 2.6408e-04 6.8049e-03 3.1925e-03 7.6694e+00 2.4827e+00 + 77 3.8959e-04 2.8552e-04 6.6552e-03 2.8241e-03 7.6377e+00 2.4827e+00 + 78 4.2095e-04 3.0865e-04 6.4957e-03 2.5027e-03 7.6063e+00 2.4827e+00 + 79 4.5468e-04 3.3352e-04 6.3263e-03 2.2226e-03 7.5752e+00 2.4827e+00 + 80 4.9083e-04 3.6018e-04 6.1469e-03 1.9789e-03 7.5446e+00 2.4827e+00 + 81 5.2942e-04 3.8864e-04 5.9576e-03 1.7671e-03 7.5145e+00 2.4827e+00 + 82 5.7044e-04 4.1888e-04 5.7588e-03 1.5832e-03 7.4850e+00 2.4827e+00 + 83 6.1382e-04 4.5087e-04 5.5509e-03 1.4236e-03 7.4563e+00 2.4827e+00 + 84 6.5945e-04 4.8452e-04 5.3348e-03 1.2852e-03 7.4284e+00 2.4827e+00 + 85 7.0691e-04 5.1999e-04 5.1110e-03 1.1651e-03 7.4014e+00 2.4827e+00 + 86 7.5562e-04 5.5750e-04 4.8807e-03 1.0607e-03 7.3753e+00 2.4827e+00 + 87 8.0589e-04 5.9627e-04 4.6455e-03 9.7033e-04 7.3503e+00 2.4827e+00 + 88 8.5741e-04 6.3604e-04 4.4070e-03 8.9199e-04 7.3265e+00 2.4827e+00 + 89 9.0983e-04 6.7656e-04 4.1667e-03 8.2410e-04 7.3038e+00 2.4827e+00 + 90 9.6276e-04 7.1752e-04 3.9262e-03 7.6524e-04 7.2824e+00 2.4827e+00 + 91 1.0158e-03 7.5861e-04 3.6873e-03 7.1415e-04 7.2623e+00 2.4827e+00 + 92 1.0686e-03 7.9954e-04 3.4516e-03 6.6979e-04 7.2433e+00 2.4827e+00 + 93 1.1208e-03 8.3999e-04 3.2206e-03 6.3123e-04 7.2257e+00 2.4827e+00 + 94 1.1719e-03 8.7967e-04 2.9958e-03 5.9767e-04 7.2093e+00 2.4827e+00 + 95 1.2217e-03 9.1831e-04 2.7786e-03 5.6844e-04 7.1940e+00 2.4827e+00 + 96 1.2698e-03 9.5569e-04 2.5700e-03 5.4295e-04 7.1800e+00 2.4827e+00 + 97 1.3160e-03 9.9158e-04 2.3709e-03 5.2070e-04 7.1671e+00 2.4827e+00 + 98 1.3601e-03 1.0258e-03 2.1821e-03 5.0126e-04 7.1552e+00 2.4827e+00 + 99 1.4019e-03 1.0583e-03 2.0039e-03 4.8424e-04 7.1444e+00 2.4827e+00 + 100 1.4413e-03 1.0889e-03 1.8368e-03 4.6934e-04 7.1345e+00 2.4827e+00 + 101 1.4783e-03 1.1176e-03 1.6808e-03 4.5628e-04 7.1255e+00 2.4827e+00 + 102 1.5129e-03 1.1444e-03 1.5358e-03 4.4482e-04 7.1173e+00 2.4827e+00 + 103 1.5449e-03 1.1693e-03 1.4017e-03 4.3475e-04 7.1100e+00 2.4827e+00 + 104 1.5746e-03 1.1923e-03 1.2781e-03 4.2590e-04 7.1033e+00 2.4827e+00 + 105 1.6019e-03 1.2134e-03 1.1647e-03 4.1811e-04 7.0973e+00 2.4827e+00 + 106 1.6270e-03 1.2328e-03 1.0608e-03 4.1125e-04 7.0919e+00 2.4827e+00 + 107 1.6500e-03 1.2505e-03 9.6613e-04 4.0521e-04 7.0870e+00 2.4827e+00 + 108 1.6710e-03 1.2667e-03 8.7997e-04 3.9988e-04 7.0826e+00 2.4827e+00 + 109 1.6900e-03 1.2813e-03 8.0180e-04 3.9517e-04 7.0787e+00 2.4827e+00 + 110 1.7074e-03 1.2946e-03 7.3103e-04 3.9102e-04 7.0752e+00 2.4827e+00 + 111 1.7231e-03 1.3066e-03 6.6710e-04 3.8736e-04 7.0720e+00 2.4827e+00 + 112 1.7372e-03 1.3175e-03 6.0946e-04 3.8412e-04 7.0692e+00 2.4827e+00 + 113 1.7500e-03 1.3272e-03 5.5757e-04 3.8125e-04 7.0667e+00 2.4827e+00 + 114 1.7616e-03 1.3359e-03 5.1093e-04 3.7872e-04 7.0645e+00 2.4827e+00 + 115 1.7720e-03 1.3438e-03 4.6907e-04 3.7648e-04 7.0625e+00 2.4827e+00 + 116 1.7813e-03 1.3508e-03 4.3155e-04 3.7450e-04 7.0607e+00 2.4827e+00 + 117 1.7897e-03 1.3571e-03 3.9794e-04 3.7274e-04 7.0591e+00 2.4827e+00 + 118 1.7972e-03 1.3627e-03 3.6788e-04 3.7119e-04 7.0577e+00 2.4827e+00 + 119 1.8040e-03 1.3676e-03 3.4101e-04 3.6982e-04 7.0565e+00 2.4827e+00 + 120 1.8100e-03 1.3721e-03 3.1702e-04 3.6860e-04 7.0553e+00 2.4827e+00 + 121 1.8155e-03 1.3760e-03 2.9560e-04 3.6752e-04 7.0543e+00 2.4827e+00 + 122 1.8203e-03 1.3795e-03 2.7650e-04 3.6656e-04 7.0535e+00 2.4827e+00 + 123 1.8247e-03 1.3826e-03 2.5947e-04 3.6572e-04 7.0527e+00 2.4827e+00 + 124 1.8286e-03 1.3854e-03 2.4430e-04 3.6497e-04 7.0520e+00 2.4827e+00 + 125 1.8321e-03 1.3878e-03 2.3079e-04 3.6430e-04 7.0514e+00 2.4827e+00 + 126 1.8352e-03 1.3900e-03 2.1876e-04 3.6372e-04 7.0508e+00 2.4827e+00 + 127 1.8380e-03 1.3919e-03 2.0806e-04 3.6320e-04 7.0503e+00 2.4827e+00 + 128 1.8405e-03 1.3935e-03 1.9854e-04 3.6273e-04 7.0499e+00 2.4827e+00 + 129 1.8427e-03 1.3950e-03 1.9007e-04 3.6233e-04 7.0495e+00 2.4827e+00 + 130 1.8448e-03 1.3963e-03 1.8254e-04 3.6196e-04 7.0492e+00 2.4827e+00 + 131 1.8466e-03 1.3974e-03 1.7584e-04 3.6164e-04 7.0488e+00 2.4827e+00 + 132 1.8482e-03 1.3984e-03 1.6989e-04 3.6136e-04 7.0486e+00 2.4827e+00 + 133 1.8497e-03 1.3993e-03 1.6461e-04 3.6111e-04 7.0483e+00 2.4827e+00 + 134 1.8510e-03 1.4000e-03 1.5991e-04 3.6088e-04 7.0481e+00 2.4827e+00 + 135 1.8522e-03 1.4007e-03 1.5573e-04 3.6069e-04 7.0479e+00 2.4827e+00 + 136 1.8533e-03 1.4012e-03 1.5203e-04 3.6051e-04 7.0478e+00 2.4827e+00 + 137 1.8542e-03 1.4017e-03 1.4873e-04 3.6036e-04 7.0476e+00 2.4827e+00 + 138 1.8551e-03 1.4021e-03 1.4581e-04 3.6022e-04 7.0475e+00 2.4827e+00 + 139 1.8559e-03 1.4025e-03 1.4321e-04 3.6010e-04 7.0474e+00 2.4827e+00 + 140 1.8566e-03 1.4028e-03 1.4091e-04 3.6000e-04 7.0473e+00 2.4827e+00 + 141 1.8573e-03 1.4030e-03 1.3886e-04 3.5990e-04 7.0472e+00 2.4827e+00 + 142 1.8579e-03 1.4032e-03 1.3704e-04 3.5982e-04 7.0471e+00 2.4827e+00 + 143 1.8585e-03 1.4034e-03 1.3543e-04 3.5975e-04 7.0471e+00 2.4827e+00 + 144 1.8590e-03 1.4035e-03 1.3399e-04 3.5968e-04 7.0470e+00 2.4827e+00 + 145 1.8594e-03 1.4036e-03 1.3272e-04 3.5963e-04 7.0469e+00 2.4827e+00 + 146 1.8599e-03 1.4037e-03 1.3159e-04 3.5958e-04 7.0469e+00 2.4827e+00 + 147 1.8603e-03 1.4037e-03 1.3059e-04 3.5953e-04 7.0468e+00 2.4827e+00 + 148 1.8606e-03 1.4037e-03 1.2970e-04 3.5950e-04 7.0468e+00 2.4827e+00 + 149 1.8610e-03 1.4038e-03 1.2891e-04 3.5946e-04 7.0468e+00 2.4827e+00 + 150 1.8613e-03 1.4037e-03 1.2821e-04 3.5943e-04 7.0467e+00 2.4827e+00 + 151 1.8616e-03 1.4037e-03 1.2759e-04 3.5941e-04 7.0467e+00 2.4827e+00 + 152 1.8619e-03 1.4037e-03 1.2704e-04 3.5938e-04 7.0467e+00 2.4827e+00 + 153 1.8621e-03 1.4037e-03 1.2655e-04 3.5937e-04 7.0467e+00 2.4827e+00 + 154 1.8624e-03 1.4036e-03 1.2611e-04 3.5935e-04 7.0467e+00 2.4827e+00 + 155 1.8626e-03 1.4035e-03 1.2573e-04 3.5933e-04 7.0467e+00 2.4827e+00 + 156 1.8629e-03 1.4035e-03 1.2538e-04 3.5932e-04 7.0466e+00 2.4827e+00 + 157 1.8631e-03 1.4034e-03 1.2508e-04 3.5931e-04 7.0466e+00 2.4827e+00 + 158 1.8633e-03 1.4033e-03 1.2481e-04 3.5930e-04 7.0466e+00 2.4827e+00 + 159 1.8635e-03 1.4032e-03 1.2457e-04 3.5930e-04 7.0466e+00 2.4827e+00 + 160 1.8637e-03 1.4031e-03 1.2436e-04 3.5929e-04 7.0466e+00 2.4827e+00 + 161 1.8639e-03 1.4030e-03 1.2417e-04 3.5928e-04 7.0466e+00 2.4827e+00 + 162 1.8640e-03 1.4030e-03 1.2400e-04 3.5928e-04 7.0466e+00 2.4827e+00 + 163 1.8642e-03 1.4029e-03 1.2385e-04 3.5928e-04 7.0466e+00 2.4827e+00 + 164 1.8644e-03 1.4028e-03 1.2372e-04 3.5928e-04 7.0466e+00 2.4827e+00 + 165 1.8645e-03 1.4026e-03 1.2361e-04 3.5927e-04 7.0466e+00 2.4827e+00 + 166 1.8647e-03 1.4025e-03 1.2350e-04 3.5927e-04 7.0466e+00 2.4827e+00 + 167 1.8648e-03 1.4024e-03 1.2341e-04 3.5927e-04 7.0466e+00 2.4827e+00 + 168 1.8650e-03 1.4023e-03 1.2333e-04 3.5927e-04 7.0466e+00 2.4827e+00 + 169 1.8651e-03 1.4022e-03 1.2326e-04 3.5927e-04 7.0466e+00 2.4827e+00 + 170 1.8653e-03 1.4021e-03 1.2319e-04 3.5927e-04 7.0466e+00 2.4827e+00 + 171 1.8654e-03 1.4020e-03 1.2313e-04 3.5927e-04 7.0466e+00 2.4827e+00 + 172 1.8656e-03 1.4019e-03 1.2308e-04 3.5928e-04 7.0466e+00 2.4827e+00 + 173 1.8657e-03 1.4018e-03 1.2304e-04 3.5928e-04 7.0466e+00 2.4827e+00 + 174 1.8658e-03 1.4017e-03 1.2300e-04 3.5928e-04 7.0466e+00 2.4827e+00 + 175 1.8660e-03 1.4016e-03 1.2296e-04 3.5928e-04 7.0466e+00 2.4827e+00 + 176 1.8661e-03 1.4015e-03 1.2293e-04 3.5928e-04 7.0466e+00 2.4827e+00 + 177 1.8662e-03 1.4013e-03 1.2290e-04 3.5928e-04 7.0466e+00 2.4827e+00 + 178 1.8663e-03 1.4012e-03 1.2288e-04 3.5929e-04 7.0466e+00 2.4827e+00 + 179 1.8665e-03 1.4011e-03 1.2286e-04 3.5929e-04 7.0466e+00 2.4827e+00 + 180 1.8666e-03 1.4010e-03 1.2284e-04 3.5929e-04 7.0466e+00 2.4827e+00 + 181 1.8667e-03 1.4009e-03 1.2282e-04 3.5930e-04 7.0466e+00 2.4827e+00 + 182 1.8668e-03 1.4008e-03 1.2280e-04 3.5930e-04 7.0466e+00 2.4827e+00 + 183 1.8670e-03 1.4007e-03 1.2279e-04 3.5930e-04 7.0466e+00 2.4827e+00 + 184 1.8671e-03 1.4006e-03 1.2278e-04 3.5930e-04 7.0466e+00 2.4827e+00 + 185 1.8672e-03 1.4005e-03 1.2277e-04 3.5931e-04 7.0466e+00 2.4827e+00 + 186 1.8673e-03 1.4004e-03 1.2276e-04 3.5931e-04 7.0466e+00 2.4827e+00 + 187 1.8674e-03 1.4003e-03 1.2275e-04 3.5931e-04 7.0466e+00 2.4827e+00 + 188 1.8675e-03 1.4002e-03 1.2274e-04 3.5932e-04 7.0466e+00 2.4827e+00 + 189 1.8676e-03 1.4001e-03 1.2274e-04 3.5932e-04 7.0466e+00 2.4827e+00 + 190 1.8678e-03 1.4000e-03 1.2273e-04 3.5932e-04 7.0466e+00 2.4827e+00 + 191 1.8679e-03 1.3999e-03 1.2272e-04 3.5932e-04 7.0466e+00 2.4827e+00 + 192 1.8680e-03 1.3997e-03 1.2272e-04 3.5933e-04 7.0466e+00 2.4827e+00 + 193 1.8681e-03 1.3996e-03 1.2272e-04 3.5933e-04 7.0466e+00 2.4827e+00 + 194 1.8682e-03 1.3995e-03 1.2271e-04 3.5933e-04 7.0466e+00 2.4827e+00 + 195 1.8683e-03 1.3994e-03 1.2271e-04 3.5934e-04 7.0466e+00 2.4827e+00 + 196 1.8684e-03 1.3993e-03 1.2271e-04 3.5934e-04 7.0466e+00 2.4827e+00 + 197 1.8685e-03 1.3992e-03 1.2270e-04 3.5934e-04 7.0466e+00 2.4827e+00 + 198 1.8686e-03 1.3991e-03 1.2270e-04 3.5935e-04 7.0467e+00 2.4827e+00 + 199 1.8687e-03 1.3991e-03 1.2270e-04 3.5935e-04 7.0467e+00 2.4827e+00 + 200 1.8688e-03 1.3990e-03 1.2270e-04 3.5935e-04 7.0467e+00 2.4827e+00 diff --git a/phreeqc3-examples/ex15 b/phreeqc3-examples/ex15 new file mode 100644 index 00000000..c6b73165 --- /dev/null +++ b/phreeqc3-examples/ex15 @@ -0,0 +1,203 @@ +# must use DATABASE ex15.dat +TITLE Example 15.--1D Transport: Kinetic Biodegradation, Cell Growth, and Sorption +*********** +PLEASE NOTE: This problem requires database file ex15.dat!! +*********** +PRINT + -reset false + -echo_input true + -status false +SOLUTION 0 Pulse solution with NTA and cobalt + units umol/L + pH 6 + C .49 + O(0) 62.5 + Nta 5.23 + Co 5.23 + Na 1000 + Cl 1000 +SOLUTION 1-10 Background solution initially filling column + units umol/L + pH 6 + C .49 + O(0) 62.5 + Na 1000 + Cl 1000 +COPY solution 0 100 # for use later on, and in +COPY solution 1 101 # 20 cells model +END +RATES Rate expressions for the four kinetic reactions +# + HNTA-2 + -start +10 Ks = 7.64e-7 +20 Ka = 6.25e-6 +30 qm = 1.407e-3/3600 +40 f1 = MOL("HNta-2")/(Ks + MOL("HNta-2")) +50 f2 = MOL("O2")/(Ka + MOL("O2")) +60 rate = -qm * KIN("Biomass") * f1 * f2 +70 moles = rate * TIME +80 PUT(rate, 1) # save the rate for use in Biomass rate calculation +90 SAVE moles + -end +# + Biomass + -start +10 Y = 65.14 +20 b = 0.00208/3600 +30 rate = GET(1) # uses rate calculated in HTNA-2 rate calculation +40 rate = -Y*rate -b*M +50 moles = -rate * TIME +60 if (M + moles) < 0 then moles = -M +70 SAVE moles + -end +# + Co_sorption + -start +10 km = 1/3600 +20 kd = 5.07e-3 +30 solids = 3.75e3 +40 rate = -km*(MOL("Co+2") - (M/solids)/kd) +50 moles = rate * TIME +60 if (M - moles) < 0 then moles = M +70 SAVE moles + -end +# + CoNta_sorption + -start +10 km = 1/3600 +20 kd = 5.33e-4 +30 solids = 3.75e3 +40 rate = -km*(MOL("CoNta-") - (M/solids)/kd) +50 moles = rate * TIME +60 if (M - moles) < 0 then moles = M +70 SAVE moles + -end +KINETICS 1-10 Four kinetic reactions for all cells + HNTA-2 + -formula C -3.12 H -1.968 O -4.848 N -0.424 Nta 1. + Biomass + -formula H 0.0 + -m 1.36e-4 + Co_sorption + -formula CoCl2 + -m 0.0 + -tol 1e-11 + CoNta_sorption + -formula NaCoNta + -m 0.0 + -tol 1e-11 +COPY kinetics 1 101 # to use with 20 cells +END +SELECTED_OUTPUT + -file ex15.sel + -mol Nta-3 CoNta- HNta-2 Co+2 +USER_PUNCH + -headings hours Co_sorb CoNta_sorb Biomass + -start + 10 punch TOTAL_TIME/3600 + 3600/2/3600 + 20 punch KIN("Co_sorption")/3.75e3 + 30 punch KIN("CoNta_sorption")/3.75e3 + 40 punch KIN("Biomass") +USER_GRAPH 1 Example 15 + -headings 10_cells: Co+2 CoNTA- HNTA-2 pH + -chart_title "Kinetic Biodegradation, Cell Growth, and Sorption: Dissolved Species" + -axis_titles "Time, in hours" "Micromoles per kilogram water" "pH" + -axis_scale x_axis 0 75 + -axis_scale y_axis 0 4 + -axis_scale secondary_y_axis 5.799 6.8 0.2 0.1 + -plot_concentration_vs t + -start + 10 x = TOTAL_TIME/3600 + 3600/2/3600 + 20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0 + 30 PLOT_XY x, MOL("Co+2") * 1e6, color = Red, line_width = 0, symbol_size = 4 + 40 PLOT_XY x, MOL("CoNta-") * 1e6, color = Green, line_width = 0, symbol_size = 4 + 50 PLOT_XY x, MOL("HNta-2") * 1e6, color = Blue, line_width = 0, symbol_size = 4 + 60 PLOT_XY x, -LA("H+"), y-axis = 2, color = Magenta, line_width = 0, symbol_size = 4 + -end +USER_GRAPH 2 Example 15 + -headings 10_cells: Co+2 CoNTA- Biomass + -chart_title "Kinetic Biodegradation, Cell Growth, and Sorption: Sorbed Species" + -axis_titles "Time, in hours" "Nanomoles per kilogram water" \ + "Biomass, in milligrams per liter" + -axis_scale x_axis 0 75 + -axis_scale y_axis 0 2 + -axis_scale secondary_y_axis 0 0.4 + -plot_concentration_vs t + -start + 10 x = TOTAL_TIME/3600 + 3600/2/3600 + 20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0 + 30 PLOT_XY x, KIN("Co_sorption") / 3.75e3 * 1e9, color = Red, line_width = 0, symbol_size = 4 + 40 PLOT_XY x, KIN("CoNta_sorption") / 3.75e3 * 1e9, color = Green, line_width = 0, \ + symbol_size = 4 + 50 PLOT_XY x, KIN("Biomass") * 1e3, y-axis = 2, color = Magenta, line_width = 0, \ + symbol_size = 4 + -end -end +TRANSPORT First 20 hours have NTA and cobalt in infilling solution + -cells 10 + -lengths 1 + -shifts 20 + -time_step 3600 + -flow_direction forward + -boundary_conditions flux flux + -dispersivities .05 + -correct_disp true + -diffusion_coefficient 0.0 + -punch_cells 10 + -punch_frequency 1 + -print_cells 10 + -print_frequency 5 + +COPY solution 101 0 # initial column solution becomes influent +END +TRANSPORT Last 55 hours with background infilling solution + -shifts 55 +COPY cell 100 0 # for the 20 cell model... +COPY cell 101 1-20 +END +USER_PUNCH + -start + 10 punch TOTAL_TIME/3600 + 3600/4/3600 + 20 punch KIN("Co_sorption")/3.75e3 + 30 punch KIN("CoNta_sorption")/3.75e3 + 40 punch KIN("Biomass") + -end +USER_GRAPH 1 + -headings 20_cells: Co+2 CoNTA- HNTA-2 pH + -start + 10 x = TOTAL_TIME/3600 + 3600/4/3600 + 20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0 + 30 PLOT_XY x, MOL("Co+2") * 1e6, color = Red, symbol_size = 0 + 40 PLOT_XY x, MOL("CoNta-") * 1e6, color = Green, symbol_size = 0 + 50 PLOT_XY x, MOL("HNta-2") * 1e6, color = Blue, symbol_size = 0 + 60 PLOT_XY x, -LA("H+"), y-axis = 2, color = Magenta, symbol_size = 0 + -end +USER_GRAPH 2 + -headings 20_cells: Co+2 CoNTA- Biomass + -start + 10 x = TOTAL_TIME/3600 + 3600/4/3600 + 20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0 + 30 PLOT_XY x, KIN("Co_sorption") / 3.75e3 * 1e9, color = Red, symbol_size = 0 + 40 PLOT_XY x, KIN("CoNta_sorption") / 3.75e3 * 1e9, color = Green, symbol_size = 0 + 60 PLOT_XY x, KIN("Biomass") * 1e3, y-axis = 2, color = Magenta, symbol_size = 0 + -end +TRANSPORT First 20 hours have NTA and cobalt in infilling solution + -cells 20 + -lengths 0.5 + -shifts 40 + -initial_time 0 + -time_step 1800 + -flow_direction forward + -boundary_conditions flux flux + -dispersivities .05 + -correct_disp true + -diffusion_coefficient 0.0 + -punch_cells 20 + -punch_frequency 2 + -print_cells 20 + -print_frequency 10 +COPY cell 101 0 +END +TRANSPORT Last 55 hours with background infilling solution + -shifts 110 +END diff --git a/phreeqc3-examples/ex15.dat b/phreeqc3-examples/ex15.dat new file mode 100644 index 00000000..d18f52c3 --- /dev/null +++ b/phreeqc3-examples/ex15.dat @@ -0,0 +1,64 @@ +SOLUTION_MASTER_SPECIES +C CO2 2.0 61.0173 12.0111 +Cl Cl- 0.0 Cl 35.453 +Co Co+2 0.0 58.93 58.93 +E e- 0.0 0.0 0.0 +H H+ -1. 1.008 1.008 +H(0) H2 0.0 1.008 +H(1) H+ -1. 1.008 +N NH4+ 0.0 14.0067 14.0067 +Na Na+ 0.0 Na 22.9898 +Nta Nta-3 3.0 1. 1. +O H2O 0.0 16.00 16.00 +O(-2) H2O 0.0 18.016 +O(0) O2 0.0 16.00 +SOLUTION_SPECIES +2H2O = O2 + 4H+ + 4e- + log_k -86.08; -gamma 1e7 0.0 +2 H+ + 2 e- = H2 + log_k -3.15; -gamma 1e7 0.0 +H+ = H+ + log_k 0.0; -gamma 1e7 0.0 +e- = e- + log_k 0.0; -gamma 1e7 0.0 +H2O = H2O + log_k 0.0; -gamma 1e7 0.0 +CO2 = CO2 + log_k 0.0; -gamma 1e7 0.0 +Na+ = Na+ + log_k 0.0; -gamma 1e7 0.0 +Cl- = Cl- + log_k 0.0; -gamma 1e7 0.0 +Co+2 = Co+2 + log_k 0.0; -gamma 1e7 0.0 +NH4+ = NH4+ + log_k 0.0; -gamma 1e7 0.0 +Nta-3 = Nta-3 + log_k 0.0; -gamma 1e7 0.0 +Nta-3 + 3H+ = H3Nta + log_k 14.9; -gamma 1e7 0.0 +Nta-3 + 2H+ = H2Nta- + log_k 13.3; -gamma 1e7 0.0 +Nta-3 + H+ = HNta-2 + log_k 10.3; -gamma 1e7 0.0 +Nta-3 + Co+2 = CoNta- + log_k 11.7; -gamma 1e7 0.0 +2 Nta-3 + Co+2 = CoNta2-4 + log_k 14.5; -gamma 1e7 0.0 +Nta-3 + Co+2 + H2O = CoOHNta-2 + H+ + log_k 0.5; -gamma 1e7 0.0 +Co+2 + H2O = CoOH+ + H+ + log_k -9.7; -gamma 1e7 0.0 +Co+2 + 2H2O = Co(OH)2 + 2H+ + log_k -22.9; -gamma 1e7 0.0 +Co+2 + 3H2O = Co(OH)3- + 3H+ + log_k -31.5; -gamma 1e7 0.0 +CO2 + H2O = HCO3- + H+ + log_k -6.35; -gamma 1e7 0.0 +CO2 + H2O = CO3-2 + 2H+ + log_k -16.68; -gamma 1e7 0.0 +NH4+ = NH3 + H+ + log_k -9.3; -gamma 1e7 0.0 +H2O = OH- + H+ + log_k -14.0; -gamma 1e7 0.0 +END diff --git a/phreeqc3-examples/ex15.out b/phreeqc3-examples/ex15.out new file mode 100644 index 00000000..075ae196 --- /dev/null +++ b/phreeqc3-examples/ex15.out @@ -0,0 +1,218 @@ + Input file: ../examples/ex15 + Output file: ex15.out +Database file: ../examples/ex15.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Example 15.--1D Transport: Kinetic Biodegradation, Cell Growth, and Sorption + *********** + PLEASE NOTE: This problem requires database file ex15.dat!! + *********** + PRINT + reset false + status false + SOLUTION 0 Pulse solution with NTA and cobalt + units umol/L + pH 6 + C .49 + O(0) 62.5 + Nta 5.23 + Co 5.23 + Na 1000 + Cl 1000 + SOLUTION 1-10 Background solution initially filling column + units umol/L + pH 6 + C .49 + O(0) 62.5 + Na 1000 + Cl 1000 + COPY solution 0 100 # for use later on, and in + COPY solution 1 101 # 20 cells model + END + RATES Rate expressions for the four kinetic reactions + HNTA-2 + start + 10 Ks = 7.64e-7 + 20 Ka = 6.25e-6 + 30 qm = 1.407e-3/3600 + 40 f1 = MOL("HNta-2")/(Ks + MOL("HNta-2")) + 50 f2 = MOL("O2")/(Ka + MOL("O2")) + 60 rate = -qm * KIN("Biomass") * f1 * f2 + 70 moles = rate * TIME + 80 PUT(rate, 1) # save the rate for use in Biomass rate calculation + 90 SAVE moles + end + Biomass + start + 10 Y = 65.14 + 20 b = 0.00208/3600 + 30 rate = GET(1) # uses rate calculated in HTNA-2 rate calculation + 40 rate = -Y*rate -b*M + 50 moles = -rate * TIME + 60 if (M + moles) < 0 then moles = -M + 70 SAVE moles + end + Co_sorption + start + 10 km = 1/3600 + 20 kd = 5.07e-3 + 30 solids = 3.75e3 + 40 rate = -km*(MOL("Co+2") - (M/solids)/kd) + 50 moles = rate * TIME + 60 if (M - moles) < 0 then moles = M + 70 SAVE moles + end + CoNta_sorption + start + 10 km = 1/3600 + 20 kd = 5.33e-4 + 30 solids = 3.75e3 + 40 rate = -km*(MOL("CoNta-") - (M/solids)/kd) + 50 moles = rate * TIME + 60 if (M - moles) < 0 then moles = M + 70 SAVE moles + end + KINETICS 1-10 Four kinetic reactions for all cells + HNTA-2 + formula C -3.12 H -1.968 O -4.848 N -0.424 Nta 1. + Biomass + formula H 0.0 + m 1.36e-4 + Co_sorption + formula CoCl2 + m 0.0 + tol 1e-11 + CoNta_sorption + formula NaCoNta + m 0.0 + tol 1e-11 + COPY kinetics 1 101 # to use with 20 cells + END + SELECTED_OUTPUT + file ex15.sel + molalities Nta-3 CoNta- HNta-2 Co+2 + USER_PUNCH + headings hours Co_sorb CoNta_sorb Biomass + start + 10 punch TOTAL_TIME/3600 + 3600/2/3600 + 20 punch KIN("Co_sorption")/3.75e3 + 30 punch KIN("CoNta_sorption")/3.75e3 + 40 punch KIN("Biomass") + USER_GRAPH 1 Example 15 + -headings 10_cells: Co+2 CoNTA- HNTA-2 pH + -chart_title "Kinetic Biodegradation, Cell Growth, and Sorption: Dissolved Species" + -axis_titles "Time, in hours" "Micromoles per kilogram water" "pH" + -axis_scale x_axis 0 75 + -axis_scale y_axis 0 4 + -axis_scale secondary_y_axis 5.799 6.8 0.2 0.1 + -plot_concentration_vs t + -start + 10 x = TOTAL_TIME/3600 + 3600/2/3600 + 20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0 + 30 PLOT_XY x, MOL("Co+2") * 1e6, color = Red, line_width = 0, symbol_size = 4 + 40 PLOT_XY x, MOL("CoNta-") * 1e6, color = Green, line_width = 0, symbol_size = 4 + 50 PLOT_XY x, MOL("HNta-2") * 1e6, color = Blue, line_width = 0, symbol_size = 4 + 60 PLOT_XY x, -LA("H+"), y-axis = 2, color = Magenta, line_width = 0, symbol_size = 4 + -end + USER_GRAPH 2 Example 15 + -headings 10_cells: Co+2 CoNTA- Biomass + -chart_title "Kinetic Biodegradation, Cell Growth, and Sorption: Sorbed Species" + -axis_titles "Time, in hours" "Nanomoles per kilogram water" "Biomass, in milligrams per liter" + -axis_scale x_axis 0 75 + -axis_scale y_axis 0 2 + -axis_scale secondary_y_axis 0 0.4 + -plot_concentration_vs t + -start + 10 x = TOTAL_TIME/3600 + 3600/2/3600 + 20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0 + 30 PLOT_XY x, KIN("Co_sorption") / 3.75e3 * 1e9, color = Red, line_width = 0, symbol_size = 4 + 40 PLOT_XY x, KIN("CoNta_sorption") / 3.75e3 * 1e9, color = Green, line_width = 0, symbol_size = 4 + 50 PLOT_XY x, KIN("Biomass") * 1e3, y-axis = 2, color = Magenta, line_width = 0, symbol_size = 4 + -end -end + TRANSPORT First 20 hours have NTA and cobalt in infilling solution + cells 10 + lengths 1 + shifts 20 + time_step 3600 + flow_direction forward + boundary_conditions flux flux + dispersivities .05 + correct_disp true + diffusion_coefficient 0.0 + punch_cells 10 + punch_frequency 1 + print_cells 10 + print_frequency 5 + COPY solution 101 0 # initial column solution becomes influent +WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 10. +WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10. + END + TRANSPORT Last 55 hours with background infilling solution + shifts 55 + COPY cell 100 0 # for the 20 cell model... + COPY cell 101 1-20 + END + USER_PUNCH + start + 10 punch TOTAL_TIME/3600 + 3600/4/3600 + 20 punch KIN("Co_sorption")/3.75e3 + 30 punch KIN("CoNta_sorption")/3.75e3 + 40 punch KIN("Biomass") + end + USER_GRAPH 1 + -headings 20_cells: Co+2 CoNTA- HNTA-2 pH + -start + 10 x = TOTAL_TIME/3600 + 3600/4/3600 + 20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0 + 30 PLOT_XY x, MOL("Co+2") * 1e6, color = Red, symbol_size = 0 + 40 PLOT_XY x, MOL("CoNta-") * 1e6, color = Green, symbol_size = 0 + 50 PLOT_XY x, MOL("HNta-2") * 1e6, color = Blue, symbol_size = 0 + 60 PLOT_XY x, -LA("H+"), y-axis = 2, color = Magenta, symbol_size = 0 + -end + USER_GRAPH 2 + -headings 20_cells: Co+2 CoNTA- Biomass + -start + 10 x = TOTAL_TIME/3600 + 3600/4/3600 + 20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0 + 30 PLOT_XY x, KIN("Co_sorption") / 3.75e3 * 1e9, color = Red, symbol_size = 0 + 40 PLOT_XY x, KIN("CoNta_sorption") / 3.75e3 * 1e9, color = Green, symbol_size = 0 + 60 PLOT_XY x, KIN("Biomass") * 1e3, y-axis = 2, color = Magenta, symbol_size = 0 + -end + TRANSPORT First 20 hours have NTA and cobalt in infilling solution + cells 20 + lengths 0.5 + shifts 40 + initial_time 0 + time_step 1800 + flow_direction forward + boundary_conditions flux flux + dispersivities .05 + correct_disp true + diffusion_coefficient 0.0 + punch_cells 20 + punch_frequency 2 + print_cells 20 + print_frequency 10 + COPY cell 101 0 +WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20. +WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. + END +WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH. + + TRANSPORT Last 55 hours with background infilling solution + shifts 110 + END +------------------------------- +End of Run after 5.485 Seconds. +------------------------------- + diff --git a/phreeqc3-examples/ex15.sel b/phreeqc3-examples/ex15.sel new file mode 100644 index 00000000..961a8602 --- /dev/null +++ b/phreeqc3-examples/ex15.sel @@ -0,0 +1,155 @@ + sim state soln dist_x time step pH pe m_Nta-3 m_CoNta- m_HNta-2 m_Co+2 hours Co_sorb CoNta_sorb Biomass + 1 transp 10 9.5 0 0 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 5.0000e-01 0.0000e+00 0.0000e+00 0.0000e+00 + 1 transp 10 9.5 3600 1 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 1.5000e+00 0.0000e+00 0.0000e+00 1.3572e-04 + 1 transp 10 9.5 7200 2 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2.5000e+00 0.0000e+00 0.0000e+00 1.3544e-04 + 1 transp 10 9.5 10800 3 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 3.5000e+00 0.0000e+00 0.0000e+00 1.3515e-04 + 1 transp 10 9.5 14400 4 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 4.5000e+00 0.0000e+00 0.0000e+00 1.3487e-04 + 1 transp 10 9.5 18000 5 6 14.3937 4.1637e-17 4.8356e-19 8.3076e-13 2.3172e-14 5.5000e+00 6.1781e-18 1.4377e-22 1.3459e-04 + 1 transp 10 9.5 21600 6 6.00019 14.3935 5.3587e-15 7.6672e-15 1.0687e-10 2.8548e-12 6.5000e+00 1.0994e-15 2.6066e-18 1.3431e-04 + 1 transp 10 9.5 25200 7 6.00441 14.3893 1.1039e-13 3.4338e-12 2.1803e-09 6.2065e-11 7.5000e+00 2.2731e-14 9.7754e-16 1.3406e-04 + 1 transp 10 9.5 28800 8 6.03587 14.3576 8.7248e-13 1.8088e-10 1.6028e-08 4.1366e-10 8.5000e+00 1.5703e-13 4.8045e-14 1.3399e-04 + 1 transp 10 9.5 32400 9 6.12883 14.264 3.7779e-12 1.9561e-09 5.6030e-08 1.0331e-09 9.5000e+00 4.8525e-13 5.5433e-13 1.3445e-04 + 1 transp 10 9.5 36000 10 6.2369 14.1549 9.6448e-12 8.0004e-09 1.1153e-07 1.6551e-09 1.0500e+01 9.8421e-13 2.4608e-12 1.3556e-04 + 1 transp 10 9.5 39600 11 6.30614 14.0851 1.5152e-11 2.0272e-08 1.4940e-07 2.6695e-09 1.1500e+01 1.7623e-12 6.7849e-12 1.3707e-04 + 1 transp 10 9.5 43200 12 6.35376 14.0371 1.9799e-11 4.1065e-08 1.7494e-07 4.1384e-09 1.2500e+01 2.9364e-12 1.4662e-11 1.3886e-04 + 1 transp 10 9.5 46800 13 6.3909 13.9998 2.3996e-11 7.2616e-08 1.9464e-07 6.0380e-09 1.3500e+01 4.6059e-12 2.7261e-11 1.4085e-04 + 1 transp 10 9.5 50400 14 6.4217 13.9688 2.7923e-11 1.1683e-07 2.1099e-07 8.3484e-09 1.4500e+01 6.8561e-12 4.5675e-11 1.4301e-04 + 1 transp 10 9.5 54000 15 6.44804 13.9423 3.1619e-11 1.7515e-07 2.2486e-07 1.1052e-08 1.5500e+01 9.7615e-12 7.0827e-11 1.4533e-04 + 1 transp 10 9.5 57600 16 6.47097 13.9193 3.5087e-11 2.4844e-07 2.3669e-07 1.4128e-08 1.6500e+01 1.3385e-11 1.0340e-10 1.4778e-04 + 1 transp 10 9.5 61200 17 6.49117 13.8989 3.8321e-11 3.3699e-07 2.4675e-07 1.7546e-08 1.7500e+01 1.7779e-11 1.4381e-10 1.5036e-04 + 1 transp 10 9.5 64800 18 6.50914 13.8808 4.1316e-11 4.4051e-07 2.5526e-07 2.1274e-08 1.8500e+01 2.2982e-11 1.9215e-10 1.5306e-04 + 1 transp 10 9.5 68400 19 6.52519 13.8647 4.4065e-11 5.5820e-07 2.6236e-07 2.5276e-08 1.9500e+01 2.9022e-11 2.4826e-10 1.5586e-04 + 1 transp 10 9.5 72000 20 6.53959 13.8502 4.6562e-11 6.8880e-07 2.6819e-07 2.9517e-08 2.0500e+01 3.5915e-11 3.1170e-10 1.5876e-04 + 2 transp 10 9.5 72000 0 6.53959 13.8502 4.6562e-11 6.8880e-07 2.6819e-07 2.9517e-08 2.0500e+01 0.0000e+00 0.0000e+00 0.0000e+00 + 2 transp 10 9.5 75600 1 6.55254 13.8371 4.8804e-11 8.3068e-07 2.7284e-07 3.3961e-08 2.1500e+01 4.3669e-11 3.8179e-10 1.6174e-04 + 2 transp 10 9.5 79200 2 6.56419 13.8254 5.0791e-11 9.8198e-07 2.7644e-07 3.8576e-08 2.2500e+01 5.2280e-11 4.5769e-10 1.6481e-04 + 2 transp 10 9.5 82800 3 6.57469 13.8148 5.2526e-11 1.1406e-06 2.7905e-07 4.3329e-08 2.3500e+01 6.1739e-11 5.3842e-10 1.6796e-04 + 2 transp 10 9.5 86400 4 6.58413 13.8053 5.4012e-11 1.3046e-06 2.8077e-07 4.8193e-08 2.4500e+01 7.2027e-11 6.2293e-10 1.7117e-04 + 2 transp 10 9.5 90000 5 6.59263 13.7967 5.5256e-11 1.4717e-06 2.8168e-07 5.3142e-08 2.5500e+01 8.3123e-11 7.1013e-10 1.7444e-04 + 2 transp 10 9.5 93600 6 6.60028 13.789 5.6269e-11 1.6400e-06 2.8183e-07 5.8153e-08 2.6500e+01 9.4998e-11 7.9893e-10 1.7778e-04 + 2 transp 10 9.5 97200 7 6.60754 13.7817 5.7056e-11 1.8075e-06 2.8103e-07 6.3208e-08 2.7500e+01 1.0762e-10 8.8826e-10 1.8116e-04 + 2 transp 10 9.5 100800 8 6.61795 13.7713 5.7637e-11 1.9718e-06 2.7717e-07 6.8258e-08 2.8500e+01 1.2096e-10 9.7697e-10 1.8457e-04 + 2 transp 10 9.5 104400 9 6.64212 13.7473 5.8212e-11 2.1299e-06 2.6478e-07 7.3002e-08 2.9500e+01 1.3490e-10 1.0636e-09 1.8791e-04 + 2 transp 10 9.5 108000 10 6.6795 13.7103 5.8949e-11 2.2783e-06 2.4602e-07 7.7114e-08 3.0500e+01 1.4924e-10 1.1465e-09 1.9109e-04 + 2 transp 10 9.5 111600 11 6.69156 13.6985 5.8746e-11 2.4117e-06 2.3846e-07 8.1911e-08 3.1500e+01 1.6415e-10 1.2236e-09 1.9424e-04 + 2 transp 10 9.5 115200 12 6.68638 13.7039 5.7684e-11 2.5260e-06 2.3696e-07 8.7374e-08 3.2500e+01 1.7978e-10 1.2925e-09 1.9741e-04 + 2 transp 10 9.5 118800 13 6.67462 13.7157 5.6097e-11 2.6183e-06 2.3676e-07 9.3127e-08 3.3500e+01 1.9616e-10 1.3514e-09 2.0062e-04 + 2 transp 10 9.5 122400 14 6.66009 13.7304 5.4144e-11 2.6860e-06 2.3630e-07 9.8982e-08 3.4500e+01 2.1330e-10 1.3987e-09 2.0387e-04 + 2 transp 10 9.5 126000 15 6.64373 13.7469 5.1900e-11 2.7276e-06 2.3520e-07 1.0486e-07 3.5500e+01 2.3114e-10 1.4332e-09 2.0716e-04 + 2 transp 10 9.5 129600 16 6.62579 13.7649 4.9419e-11 2.7424e-06 2.3341e-07 1.1072e-07 3.6500e+01 2.4964e-10 1.4540e-09 2.1047e-04 + 2 transp 10 9.5 133200 17 6.60638 13.7845 4.6754e-11 2.7304e-06 2.3091e-07 1.1652e-07 3.7500e+01 2.6875e-10 1.4608e-09 2.1379e-04 + 2 transp 10 9.5 136800 18 6.58562 13.8054 4.3956e-11 2.6927e-06 2.2772e-07 1.2223e-07 3.8500e+01 2.8841e-10 1.4537e-09 2.1712e-04 + 2 transp 10 9.5 140400 19 6.56361 13.8275 4.1075e-11 2.6309e-06 2.2386e-07 1.2780e-07 3.9500e+01 3.0854e-10 1.4333e-09 2.2044e-04 + 2 transp 10 9.5 144000 20 6.54047 13.8508 3.8158e-11 2.5474e-06 2.1934e-07 1.3320e-07 4.0500e+01 3.2906e-10 1.4004e-09 2.2375e-04 + 2 transp 10 9.5 147600 21 6.51631 13.8751 3.5247e-11 2.4449e-06 2.1419e-07 1.3841e-07 4.1500e+01 3.4990e-10 1.3562e-09 2.2702e-04 + 2 transp 10 9.5 151200 22 6.49127 13.9003 3.2379e-11 2.3266e-06 2.0845e-07 1.4337e-07 4.2500e+01 3.7097e-10 1.3021e-09 2.3026e-04 + 2 transp 10 9.5 154800 23 6.46547 13.9262 2.9588e-11 2.1956e-06 2.0213e-07 1.4806e-07 4.3500e+01 3.9217e-10 1.2398e-09 2.3344e-04 + 2 transp 10 9.5 158400 24 6.43907 13.9527 2.6899e-11 2.0552e-06 1.9529e-07 1.5245e-07 4.4500e+01 4.1340e-10 1.1710e-09 2.3656e-04 + 2 transp 10 9.5 162000 25 6.41223 13.9797 2.4336e-11 1.9087e-06 1.8794e-07 1.5649e-07 4.5500e+01 4.3456e-10 1.0972e-09 2.3959e-04 + 2 transp 10 9.5 165600 26 6.38512 14.0069 2.1913e-11 1.7589e-06 1.8013e-07 1.6016e-07 4.6500e+01 4.5554e-10 1.0202e-09 2.4253e-04 + 2 transp 10 9.5 169200 27 6.35794 14.0343 1.9643e-11 1.6088e-06 1.7189e-07 1.6342e-07 4.7500e+01 4.7623e-10 9.4150e-10 2.4537e-04 + 2 transp 10 9.5 172800 28 6.33089 14.0614 1.7532e-11 1.4607e-06 1.6329e-07 1.6624e-07 4.8500e+01 4.9652e-10 8.6254e-10 2.4809e-04 + 2 transp 10 9.5 176400 29 6.30416 14.0883 1.5584e-11 1.3168e-06 1.5436e-07 1.6859e-07 4.9500e+01 5.1630e-10 7.8460e-10 2.5068e-04 + 2 transp 10 9.5 180000 30 6.27797 14.1146 1.3798e-11 1.1788e-06 1.4516e-07 1.7047e-07 5.0500e+01 5.3545e-10 7.0877e-10 2.5312e-04 + 2 transp 10 9.5 183600 31 6.25252 14.1402 1.2170e-11 1.0482e-06 1.3576e-07 1.7185e-07 5.1500e+01 5.5388e-10 6.3597e-10 2.5541e-04 + 2 transp 10 9.5 187200 32 6.228 14.1648 1.0695e-11 9.2591e-07 1.2623e-07 1.7274e-07 5.2500e+01 5.7148e-10 5.6693e-10 2.5754e-04 + 2 transp 10 9.5 190800 33 6.20459 14.1883 9.3648e-12 8.1273e-07 1.1666e-07 1.7316e-07 5.3500e+01 5.8818e-10 5.0219e-10 2.5949e-04 + 2 transp 10 9.5 194400 34 6.18244 14.2105 8.1717e-12 7.0904e-07 1.0712e-07 1.7312e-07 5.4500e+01 6.0391e-10 4.4212e-10 2.6127e-04 + 2 transp 10 9.5 198000 35 6.16167 14.2314 7.1059e-12 6.1497e-07 9.7713e-08 1.7268e-07 5.5500e+01 6.1861e-10 3.8695e-10 2.6286e-04 + 2 transp 10 9.5 201600 36 6.14237 14.2508 6.1578e-12 5.3042e-07 8.8524e-08 1.7187e-07 5.6500e+01 6.3226e-10 3.3676e-10 2.6427e-04 + 2 transp 10 9.5 205200 37 6.12459 14.2686 5.3178e-12 4.5509e-07 7.9641e-08 1.7075e-07 5.7500e+01 6.4483e-10 2.9149e-10 2.6550e-04 + 2 transp 10 9.5 208800 38 6.10837 14.2849 4.5763e-12 3.8853e-07 7.1145e-08 1.6940e-07 5.8500e+01 6.5634e-10 2.5101e-10 2.6655e-04 + 2 transp 10 9.5 212400 39 6.09369 14.2996 3.9244e-12 3.3017e-07 6.3107e-08 1.6787e-07 5.9500e+01 6.6679e-10 2.1511e-10 2.6742e-04 + 2 transp 10 9.5 216000 40 6.08053 14.3129 3.3534e-12 2.7937e-07 5.5584e-08 1.6623e-07 6.0500e+01 6.7624e-10 1.8349e-10 2.6813e-04 + 2 transp 10 9.5 219600 41 6.06883 14.3246 2.8552e-12 2.3545e-07 4.8619e-08 1.6454e-07 6.1500e+01 6.8474e-10 1.5585e-10 2.6869e-04 + 2 transp 10 9.5 223200 42 6.05851 14.335 2.4224e-12 1.9772e-07 4.2241e-08 1.6286e-07 6.2500e+01 6.9233e-10 1.3184e-10 2.6910e-04 + 2 transp 10 9.5 226800 43 6.04948 14.3441 2.0479e-12 1.6548e-07 3.6461e-08 1.6123e-07 6.3500e+01 6.9911e-10 1.1112e-10 2.6938e-04 + 2 transp 10 9.5 230400 44 6.04163 14.3519 1.7253e-12 1.3809e-07 3.1277e-08 1.5969e-07 6.4500e+01 7.0513e-10 9.3326e-11 2.6955e-04 + 2 transp 10 9.5 234000 45 6.03487 14.3587 1.4485e-12 1.1491e-07 2.6672e-08 1.5827e-07 6.5500e+01 7.1047e-10 7.8132e-11 2.6960e-04 + 2 transp 10 9.5 237600 46 6.02908 14.3645 1.2122e-12 9.5378e-08 2.2620e-08 1.5699e-07 6.6500e+01 7.1521e-10 6.5220e-11 2.6957e-04 + 2 transp 10 9.5 241200 47 6.02415 14.3695 1.0113e-12 7.8988e-08 1.9086e-08 1.5585e-07 6.7500e+01 7.1941e-10 5.4292e-11 2.6945e-04 + 2 transp 10 9.5 244800 48 6.01999 14.3737 8.4110e-13 6.5277e-08 1.6027e-08 1.5485e-07 6.8500e+01 7.2315e-10 4.5082e-11 2.6926e-04 + 2 transp 10 9.5 248400 49 6.01648 14.3772 6.9760e-13 5.3842e-08 1.3400e-08 1.5400e-07 6.9500e+01 7.2648e-10 3.7348e-11 2.6901e-04 + 2 transp 10 9.5 252000 50 6.01355 14.3801 5.7705e-13 4.4330e-08 1.1160e-08 1.5328e-07 7.0500e+01 7.2947e-10 3.0873e-11 2.6870e-04 + 2 transp 10 9.5 255600 51 6.01111 14.3826 4.7615e-13 3.6437e-08 9.2604e-09 1.5268e-07 7.1500e+01 7.3215e-10 2.5469e-11 2.6836e-04 + 2 transp 10 9.5 259200 52 6.00908 14.3846 3.9198e-13 2.9901e-08 7.6592e-09 1.5220e-07 7.2500e+01 7.3458e-10 2.0972e-11 2.6798e-04 + 2 transp 10 9.5 262800 53 6.00741 14.3863 3.2200e-13 2.4501e-08 6.3161e-09 1.5182e-07 7.3500e+01 7.3678e-10 1.7238e-11 2.6756e-04 + 2 transp 10 9.5 266400 54 6.00603 14.3877 2.6398e-13 2.0046e-08 5.1944e-09 1.5152e-07 7.4500e+01 7.3880e-10 1.4145e-11 2.6713e-04 + 2 transp 10 9.5 270000 55 6.0049 14.3888 2.1600e-13 1.6379e-08 4.2615e-09 1.5130e-07 7.5500e+01 7.4066e-10 1.1589e-11 2.6667e-04 + 3 transp 20 9.75 0 0 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2.5000e-01 0.0000e+00 0.0000e+00 0.0000e+00 + 3 transp 20 9.75 3600 2 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 1.2500e+00 0.0000e+00 0.0000e+00 1.3572e-04 + 3 transp 20 9.75 7200 4 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2.2500e+00 0.0000e+00 0.0000e+00 1.3544e-04 + 3 transp 20 9.75 10800 6 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 3.2500e+00 0.0000e+00 0.0000e+00 1.3515e-04 + 3 transp 20 9.75 14400 8 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 4.2500e+00 0.0000e+00 0.0000e+00 1.3487e-04 + 3 transp 20 9.75 18000 10 6 14.3937 1.5238e-20 5.3049e-26 3.0403e-16 6.9464e-18 5.2500e+00 6.1742e-22 4.9718e-30 1.3459e-04 + 3 transp 20 9.75 21600 12 6.00001 14.3937 1.5975e-16 4.1406e-18 3.1874e-12 5.1715e-14 6.2500e+00 6.9697e-18 4.6156e-22 1.3431e-04 + 3 transp 20 9.75 25200 14 6.00099 14.3927 2.2502e-14 7.4018e-14 4.4795e-10 6.5633e-12 7.2500e+00 1.1424e-15 1.0363e-17 1.3404e-04 + 3 transp 20 9.75 28800 16 6.0195 14.3741 4.3142e-13 2.8750e-11 8.2301e-09 1.3296e-10 8.2500e+00 2.6874e-14 4.0925e-15 1.3383e-04 + 3 transp 20 9.75 32400 18 6.0982 14.2948 2.5897e-12 6.9410e-10 4.1215e-08 5.3477e-10 9.2500e+00 1.5046e-13 1.1367e-13 1.3395e-04 + 3 transp 20 9.75 36000 20 6.20728 14.1848 7.5082e-12 3.8106e-09 9.2952e-08 1.0126e-09 1.0250e+01 4.0151e-13 7.6561e-13 1.3465e-04 + 3 transp 20 9.75 39600 22 6.28545 14.1059 1.3116e-11 1.1318e-08 1.3563e-07 1.7217e-09 1.1250e+01 8.1923e-13 2.6789e-12 1.3586e-04 + 3 transp 20 9.75 43200 24 6.33761 14.0534 1.7886e-11 2.5308e-08 1.6402e-07 2.8233e-09 1.2250e+01 1.4964e-12 6.7447e-12 1.3740e-04 + 3 transp 20 9.75 46800 26 6.37759 14.0132 2.2122e-11 4.8085e-08 1.8503e-07 4.3370e-09 1.3250e+01 2.5327e-12 1.4004e-11 1.3918e-04 + 3 transp 20 9.75 50400 28 6.41058 13.98 2.6101e-11 8.1880e-08 2.0233e-07 6.2593e-09 1.4250e+01 4.0203e-12 2.5577e-11 1.4114e-04 + 3 transp 20 9.75 54000 30 6.43869 13.9517 2.9881e-11 1.2863e-07 2.1712e-07 8.5892e-09 1.5250e+01 6.0449e-12 4.2563e-11 1.4326e-04 + 3 transp 20 9.75 57600 32 6.46311 13.9271 3.3464e-11 1.8983e-07 2.2986e-07 1.1319e-08 1.6250e+01 8.6853e-12 6.5952e-11 1.4553e-04 + 3 transp 20 9.75 61200 34 6.48462 13.9055 3.6842e-11 2.6645e-07 2.4084e-07 1.4430e-08 1.7250e+01 1.2011e-11 9.6546e-11 1.4793e-04 + 3 transp 20 9.75 64800 36 6.50373 13.8863 4.0006e-11 3.5884e-07 2.5026e-07 1.7897e-08 1.8250e+01 1.6082e-11 1.3490e-10 1.5046e-04 + 3 transp 20 9.75 68400 38 6.52082 13.8691 4.2945e-11 4.6679e-07 2.5828e-07 2.1688e-08 1.9250e+01 2.0945e-11 1.8130e-10 1.5310e-04 + 3 transp 20 9.75 72000 40 6.53617 13.8536 4.5647e-11 5.8950e-07 2.6500e-07 2.5768e-08 2.0250e+01 2.6637e-11 2.3572e-10 1.5584e-04 + 4 transp 20 9.75 72000 0 6.53617 13.8536 4.5647e-11 5.8950e-07 2.6500e-07 2.5768e-08 2.0250e+01 0.0000e+00 0.0000e+00 0.0000e+00 + 4 transp 20 9.75 75600 2 6.54997 13.8397 4.8105e-11 7.2569e-07 2.7053e-07 3.0100e-08 2.1250e+01 3.3181e-11 2.9788e-10 1.5869e-04 + 4 transp 20 9.75 79200 4 6.5624 13.8272 5.0312e-11 8.7369e-07 2.7496e-07 3.4649e-08 2.2250e+01 4.0590e-11 3.6721e-10 1.6162e-04 + 4 transp 20 9.75 82800 6 6.57359 13.8159 5.2265e-11 1.0315e-06 2.7837e-07 3.9378e-08 2.3250e+01 4.8869e-11 4.4295e-10 1.6463e-04 + 4 transp 20 9.75 86400 8 6.58366 13.8058 5.3964e-11 1.1969e-06 2.8083e-07 4.4255e-08 2.4250e+01 5.8011e-11 5.2415e-10 1.6773e-04 + 4 transp 20 9.75 90000 10 6.5927 13.7967 5.5412e-11 1.3677e-06 2.8242e-07 4.9249e-08 2.5250e+01 6.8003e-11 6.0975e-10 1.7089e-04 + 4 transp 20 9.75 93600 12 6.60083 13.7885 5.6614e-11 1.5416e-06 2.8320e-07 5.4332e-08 2.6250e+01 7.8824e-11 6.9861e-10 1.7412e-04 + 4 transp 20 9.75 97200 14 6.60819 13.7811 5.7579e-11 1.7164e-06 2.8319e-07 5.9478e-08 2.7250e+01 9.0448e-11 7.8957e-10 1.7741e-04 + 4 transp 20 9.75 100800 16 6.61729 13.7719 5.8329e-11 1.8898e-06 2.8092e-07 6.4646e-08 2.8250e+01 1.0284e-10 8.8146e-10 1.8074e-04 + 4 transp 20 9.75 104400 18 6.63937 13.75 5.9056e-11 2.0592e-06 2.7033e-07 6.9572e-08 2.9250e+01 1.1593e-10 9.7301e-10 1.8406e-04 + 4 transp 20 9.75 108000 20 6.67423 13.7155 5.9914e-11 2.2213e-06 2.5310e-07 7.3975e-08 3.0250e+01 1.2955e-10 1.0628e-09 1.8727e-04 + 4 transp 20 9.75 111600 22 6.69436 13.6956 6.0179e-11 2.3715e-06 2.4271e-07 7.8630e-08 3.1250e+01 1.4366e-10 1.1489e-09 1.9039e-04 + 4 transp 20 9.75 115200 24 6.69321 13.697 5.9460e-11 2.5051e-06 2.4044e-07 8.4061e-08 3.2250e+01 1.5844e-10 1.2293e-09 1.9351e-04 + 4 transp 20 9.75 118800 26 6.68242 13.7079 5.8084e-11 2.6182e-06 2.4079e-07 8.9940e-08 3.3250e+01 1.7400e-10 1.3019e-09 1.9668e-04 + 4 transp 20 9.75 122400 28 6.6682 13.7222 5.6285e-11 2.7080e-06 2.4110e-07 9.5995e-08 3.4250e+01 1.9036e-10 1.3646e-09 1.9991e-04 + 4 transp 20 9.75 126000 30 6.65201 13.7385 5.4150e-11 2.7717e-06 2.4076e-07 1.0213e-07 3.5250e+01 2.0749e-10 1.4157e-09 2.0318e-04 + 4 transp 20 9.75 129600 32 6.63414 13.7565 5.1734e-11 2.8078e-06 2.3968e-07 1.0829e-07 3.6250e+01 2.2538e-10 1.4540e-09 2.0649e-04 + 4 transp 20 9.75 133200 34 6.6147 13.7761 4.9089e-11 2.8156e-06 2.3784e-07 1.1444e-07 3.7250e+01 2.4397e-10 1.4782e-09 2.0984e-04 + 4 transp 20 9.75 136800 36 6.59379 13.7972 4.6268e-11 2.7951e-06 2.3522e-07 1.2054e-07 3.8250e+01 2.6322e-10 1.4881e-09 2.1320e-04 + 4 transp 20 9.75 140400 38 6.57153 13.8196 4.3324e-11 2.7475e-06 2.3185e-07 1.2653e-07 3.9250e+01 2.8306e-10 1.4833e-09 2.1658e-04 + 4 transp 20 9.75 144000 40 6.54802 13.8432 4.0310e-11 2.6746e-06 2.2771e-07 1.3239e-07 4.0250e+01 3.0343e-10 1.4644e-09 2.1995e-04 + 4 transp 20 9.75 147600 42 6.52337 13.868 3.7273e-11 2.5790e-06 2.2285e-07 1.3806e-07 4.1250e+01 3.2424e-10 1.4320e-09 2.2331e-04 + 4 transp 20 9.75 151200 44 6.49771 13.8938 3.4256e-11 2.4638e-06 2.1728e-07 1.4350e-07 4.2250e+01 3.4543e-10 1.3874e-09 2.2665e-04 + 4 transp 20 9.75 154800 46 6.47118 13.9205 3.1300e-11 2.3322e-06 2.1104e-07 1.4867e-07 4.3250e+01 3.6688e-10 1.3320e-09 2.2994e-04 + 4 transp 20 9.75 158400 48 6.44394 13.9479 2.8437e-11 2.1880e-06 2.0415e-07 1.5352e-07 4.4250e+01 3.8850e-10 1.2674e-09 2.3319e-04 + 4 transp 20 9.75 162000 50 6.41614 13.9758 2.5695e-11 2.0348e-06 1.9666e-07 1.5801e-07 4.5250e+01 4.1019e-10 1.1955e-09 2.3636e-04 + 4 transp 20 9.75 165600 52 6.38799 14.0041 2.3095e-11 1.8760e-06 1.8860e-07 1.6208e-07 4.6250e+01 4.3182e-10 1.1179e-09 2.3946e-04 + 4 transp 20 9.75 169200 54 6.35969 14.0325 2.0653e-11 1.7151e-06 1.8001e-07 1.6570e-07 4.7250e+01 4.5328e-10 1.0367e-09 2.4246e-04 + 4 transp 20 9.75 172800 56 6.33146 14.0609 1.8380e-11 1.5551e-06 1.7095e-07 1.6882e-07 4.8250e+01 4.7444e-10 9.5339e-10 2.4534e-04 + 4 transp 20 9.75 176400 58 6.30355 14.0889 1.6280e-11 1.3985e-06 1.6148e-07 1.7140e-07 4.9250e+01 4.9517e-10 8.6976e-10 2.4810e-04 + 4 transp 20 9.75 180000 60 6.27619 14.1164 1.4356e-11 1.2478e-06 1.5165e-07 1.7343e-07 5.0250e+01 5.1535e-10 7.8721e-10 2.5073e-04 + 4 transp 20 9.75 183600 62 6.24962 14.1431 1.2605e-11 1.1048e-06 1.4156e-07 1.7487e-07 5.1250e+01 5.3485e-10 7.0701e-10 2.5319e-04 + 4 transp 20 9.75 187200 64 6.22407 14.1687 1.1022e-11 9.7077e-07 1.3127e-07 1.7574e-07 5.2250e+01 5.5355e-10 6.3021e-10 2.5549e-04 + 4 transp 20 9.75 190800 66 6.19973 14.1932 9.5976e-12 8.4680e-07 1.2090e-07 1.7604e-07 5.3250e+01 5.7134e-10 5.5765e-10 2.5761e-04 + 4 transp 20 9.75 194400 68 6.17678 14.2162 8.3242e-12 7.3347e-07 1.1055e-07 1.7581e-07 5.4250e+01 5.8813e-10 4.8993e-10 2.5955e-04 + 4 transp 20 9.75 198000 70 6.15536 14.2377 7.1909e-12 6.3103e-07 1.0033e-07 1.7509e-07 5.5250e+01 6.0384e-10 4.2747e-10 2.6129e-04 + 4 transp 20 9.75 201600 72 6.13556 14.2576 6.1871e-12 5.3940e-07 9.0349e-08 1.7395e-07 5.6250e+01 6.1843e-10 3.7051e-10 2.6284e-04 + 4 transp 20 9.75 205200 74 6.11746 14.2758 5.3019e-12 4.5826e-07 8.0718e-08 1.7246e-07 5.7250e+01 6.3185e-10 3.1909e-10 2.6418e-04 + 4 transp 20 9.75 208800 76 6.10107 14.2923 4.5247e-12 3.8709e-07 7.1536e-08 1.7070e-07 5.8250e+01 6.4410e-10 2.7315e-10 2.6534e-04 + 4 transp 20 9.75 212400 78 6.08637 14.307 3.8454e-12 3.2523e-07 6.2889e-08 1.6875e-07 5.9250e+01 6.5521e-10 2.3247e-10 2.6630e-04 + 4 transp 20 9.75 216000 80 6.07332 14.3201 3.2542e-12 2.7189e-07 5.4844e-08 1.6671e-07 6.0250e+01 6.6519e-10 1.9677e-10 2.6709e-04 + 4 transp 20 9.75 219600 82 6.06184 14.3316 2.7422e-12 2.2626e-07 4.7452e-08 1.6463e-07 6.1250e+01 6.7412e-10 1.6570e-10 2.6770e-04 + 4 transp 20 9.75 223200 84 6.05183 14.3417 2.3008e-12 1.8750e-07 4.0743e-08 1.6260e-07 6.2250e+01 6.8205e-10 1.3887e-10 2.6816e-04 + 4 transp 20 9.75 226800 86 6.04319 14.3504 1.9223e-12 1.5479e-07 3.4723e-08 1.6067e-07 6.3250e+01 6.8906e-10 1.1587e-10 2.6847e-04 + 4 transp 20 9.75 230400 88 6.03578 14.3578 1.5993e-12 1.2734e-07 2.9385e-08 1.5887e-07 6.4250e+01 6.9524e-10 9.6273e-11 2.6865e-04 + 4 transp 20 9.75 234000 90 6.02949 14.3641 1.3251e-12 1.0442e-07 2.4703e-08 1.5724e-07 6.5250e+01 7.0068e-10 7.9687e-11 2.6872e-04 + 4 transp 20 9.75 237600 92 6.02419 14.3694 1.0936e-12 8.5385e-08 2.0638e-08 1.5578e-07 6.6250e+01 7.0546e-10 6.5726e-11 2.6869e-04 + 4 transp 20 9.75 241200 94 6.01975 14.3739 8.9916e-13 6.9632e-08 1.7143e-08 1.5452e-07 6.7250e+01 7.0967e-10 5.4034e-11 2.6856e-04 + 4 transp 20 9.75 244800 96 6.01606 14.3776 7.3665e-13 5.6647e-08 1.4164e-08 1.5343e-07 6.8250e+01 7.1338e-10 4.4288e-11 2.6837e-04 + 4 transp 20 9.75 248400 98 6.01301 14.3807 6.0148e-13 4.5978e-08 1.1647e-08 1.5252e-07 6.9250e+01 7.1667e-10 3.6198e-11 2.6811e-04 + 4 transp 20 9.75 252000 100 6.0105 14.3832 4.8955e-13 3.7239e-08 9.5346e-09 1.5177e-07 7.0250e+01 7.1959e-10 2.9508e-11 2.6779e-04 + 4 transp 20 9.75 255600 102 6.00844 14.3853 3.9728e-13 3.0100e-08 7.7742e-09 1.5117e-07 7.1250e+01 7.2221e-10 2.3996e-11 2.6744e-04 + 4 transp 20 9.75 259200 104 6.00677 14.3869 3.2151e-13 2.4282e-08 6.3157e-09 1.5069e-07 7.2250e+01 7.2457e-10 1.9469e-11 2.6704e-04 + 4 transp 20 9.75 262800 106 6.00542 14.3883 2.5952e-13 1.9553e-08 5.1139e-09 1.5033e-07 7.3250e+01 7.2672e-10 1.5761e-11 2.6662e-04 + 4 transp 20 9.75 266400 108 6.00432 14.3894 2.0897e-13 1.5716e-08 4.1282e-09 1.5006e-07 7.4250e+01 7.2869e-10 1.2733e-11 2.6617e-04 + 4 transp 20 9.75 270000 110 6.00344 14.3903 1.6789e-13 1.2610e-08 3.3234e-09 1.4987e-07 7.5250e+01 7.3050e-10 1.0267e-11 2.6570e-04 diff --git a/phreeqc3-examples/ex15a b/phreeqc3-examples/ex15a new file mode 100644 index 00000000..aa49f946 --- /dev/null +++ b/phreeqc3-examples/ex15a @@ -0,0 +1,176 @@ +# must use DATABASE ex15.dat +TITLE Example 15.--1D Transport: Kinetic Biodegradation, Cell Growth, and Sorption +*********** +PLEASE NOTE: This problem requires database file ex15.dat!! +*********** +PRINT + -reset false + -echo_input true + -status false +SOLUTION 0 Pulse solution with NTA and cobalt + units umol/L + pH 6 + C .49 + O(0) 62.5 + Nta 5.23 + Co 5.23 + Na 1000 + Cl 1000 +SOLUTION 1-10 Background solution initially filling column + units umol/L + pH 6 + C .49 + O(0) 62.5 + Na 1000 + Cl 1000 +COPY solution 0 100 # for use later on, and in +COPY solution 1 101 # 20 cells model +END +RATES Rate expressions for the four kinetic reactions +# + HNTA-2 + -start +10 Ks = 7.64e-7 +20 Ka = 6.25e-6 +30 qm = 1.407e-3/3600 +40 f1 = MOL("HNta-2")/(Ks + MOL("HNta-2")) +50 f2 = MOL("O2")/(Ka + MOL("O2")) +60 rate = -qm * KIN("Biomass") * f1 * f2 +70 moles = rate * TIME +80 PUT(rate, 1) # save the rate for use in Biomass rate calculation +90 SAVE moles + -end +# + Biomass + -start +10 Y = 65.14 +20 b = 0.00208/3600 +30 rate = GET(1) # uses rate calculated in HTNA-2 rate calculation +40 rate = -Y*rate -b*M +50 moles = -rate * TIME +60 if (M + moles) < 0 then moles = -M +70 SAVE moles + -end +# + Co_sorption + -start +10 km = 1/3600 +20 kd = 5.07e-3 +30 solids = 3.75e3 +40 rate = -km*(MOL("Co+2") - (M/solids)/kd) +50 moles = rate * TIME +60 if (M - moles) < 0 then moles = M +70 SAVE moles + -end +# + CoNta_sorption + -start +10 km = 1/3600 +20 kd = 5.33e-4 +30 solids = 3.75e3 +40 rate = -km*(MOL("CoNta-") - (M/solids)/kd) +50 moles = rate * TIME +60 if (M - moles) < 0 then moles = M +70 SAVE moles + -end +KINETICS 1-10 Four kinetic reactions for all cells + HNTA-2 + -formula C -3.12 H -1.968 O -4.848 N -0.424 Nta 1. + Biomass + -formula H 0.0 + -m 1.36e-4 + Co_sorption + -formula CoCl2 + -m 0.0 + -tol 1e-11 + CoNta_sorption + -formula NaCoNta + -m 0.0 + -tol 1e-11 +COPY kinetics 1 101 # to use with 20 cells +END +SELECTED_OUTPUT + -file ex15.sel + -mol Nta-3 CoNta- HNta-2 Co+2 +USER_PUNCH + -headings hours Co_sorb CoNta_sorb Biomass + -start + 10 punch TOTAL_TIME/3600 + 3600/2/3600 + 20 punch KIN("Co_sorption")/3.75e3 + 30 punch KIN("CoNta_sorption")/3.75e3 + 40 punch KIN("Biomass") + -end +USER_GRAPH Example 15A + -headings 10_cells: Co+2 CoNTA- HNTA-2 pH + -chart_title "Example 15" + -axis_titles "Time / hours" "umol / kgw" "pH" + -axis_scale x_axis 0 75 + -axis_scale y_axis 0 4 + -axis_scale secondary_y_axis 5.799 6.8 0.2 0.1 + -plot_concentration_vs t + -start + 10 x = TOTAL_TIME/3600 + 3600/2/3600 + 20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0 + 30 PLOT_XY x, MOL("Co+2") * 1e6, color = Red, line_width = 0, symbol_size = 4 + 40 PLOT_XY x, MOL("CoNta-") * 1e6, color = Green, line_width = 0, symbol_size = 4 + 50 PLOT_XY x, MOL("HNta-2") * 1e6, color = Blue, line_width = 0, symbol_size = 4 + 60 PLOT_XY x, -LA("H+"), y-axis = 2, color = Magenta, line_width = 0, symbol_size = 4 + -end +TRANSPORT First 20 hours have NTA and cobalt in infilling solution + -cells 10 + -lengths 1 + -shifts 20 + -time_step 3600 + -flow_direction forward + -boundary_conditions flux flux + -dispersivities .05 + -correct_disp true + -diffusion_coefficient 0.0 + -punch_cells 10 + -punch_frequency 1 + -print_cells 10 + -print_frequency 5 +COPY solution 101 0 # initial column solution becomes influent +END +TRANSPORT Last 55 hours with background infilling solution + -shifts 55 +COPY cell 100 0 # for the 20 cell model... +COPY cell 101 1-20 +END +USER_PUNCH + -start + 10 punch TOTAL_TIME/3600 + 3600/4/3600 + 20 punch KIN("Co_sorption")/3.75e3 + 30 punch KIN("CoNta_sorption")/3.75e3 + 40 punch KIN("Biomass") + -end +USER_GRAPH + -headings 20_cells: Co+2 CoNTA- HNTA-2 pH + -start + 10 x = TOTAL_TIME/3600 + 3600/4/3600 + 20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0 + 30 PLOT_XY x, MOL("Co+2") * 1e6, color = Red, symbol_size = 0 + 40 PLOT_XY x, MOL("CoNta-") * 1e6, color = Green, symbol_size = 0 + 50 PLOT_XY x, MOL("HNta-2") * 1e6, color = Blue, symbol_size = 0 + 60 PLOT_XY x, -LA("H+"), y-axis = 2, color = Magenta, symbol_size = 0 + -end +TRANSPORT First 20 hours have NTA and cobalt in infilling solution + -cells 20 + -lengths 0.5 + -shifts 40 + -initial_time 0 + -time_step 1800 + -flow_direction forward + -boundary_conditions flux flux + -dispersivities .05 + -correct_disp true + -diffusion_coefficient 0.0 + -punch_cells 20 + -punch_frequency 2 + -print_cells 20 + -print_frequency 10 +COPY cell 101 0 +END +TRANSPORT Last 55 hours with background infilling solution + -shifts 110 +END diff --git a/phreeqc3-examples/ex15a.out b/phreeqc3-examples/ex15a.out new file mode 100644 index 00000000..64c3ed37 --- /dev/null +++ b/phreeqc3-examples/ex15a.out @@ -0,0 +1,195 @@ + Input file: ../examples/ex15a + Output file: ex15a.out +Database file: ../examples/ex15.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Example 15.--1D Transport: Kinetic Biodegradation, Cell Growth, and Sorption + *********** + PLEASE NOTE: This problem requires database file ex15.dat!! + *********** + PRINT + reset false + status false + SOLUTION 0 Pulse solution with NTA and cobalt + units umol/L + pH 6 + C .49 + O(0) 62.5 + Nta 5.23 + Co 5.23 + Na 1000 + Cl 1000 + SOLUTION 1-10 Background solution initially filling column + units umol/L + pH 6 + C .49 + O(0) 62.5 + Na 1000 + Cl 1000 + COPY solution 0 100 # for use later on, and in + COPY solution 1 101 # 20 cells model + END + RATES Rate expressions for the four kinetic reactions + HNTA-2 + start + 10 Ks = 7.64e-7 + 20 Ka = 6.25e-6 + 30 qm = 1.407e-3/3600 + 40 f1 = MOL("HNta-2")/(Ks + MOL("HNta-2")) + 50 f2 = MOL("O2")/(Ka + MOL("O2")) + 60 rate = -qm * KIN("Biomass") * f1 * f2 + 70 moles = rate * TIME + 80 PUT(rate, 1) # save the rate for use in Biomass rate calculation + 90 SAVE moles + end + Biomass + start + 10 Y = 65.14 + 20 b = 0.00208/3600 + 30 rate = GET(1) # uses rate calculated in HTNA-2 rate calculation + 40 rate = -Y*rate -b*M + 50 moles = -rate * TIME + 60 if (M + moles) < 0 then moles = -M + 70 SAVE moles + end + Co_sorption + start + 10 km = 1/3600 + 20 kd = 5.07e-3 + 30 solids = 3.75e3 + 40 rate = -km*(MOL("Co+2") - (M/solids)/kd) + 50 moles = rate * TIME + 60 if (M - moles) < 0 then moles = M + 70 SAVE moles + end + CoNta_sorption + start + 10 km = 1/3600 + 20 kd = 5.33e-4 + 30 solids = 3.75e3 + 40 rate = -km*(MOL("CoNta-") - (M/solids)/kd) + 50 moles = rate * TIME + 60 if (M - moles) < 0 then moles = M + 70 SAVE moles + end + KINETICS 1-10 Four kinetic reactions for all cells + HNTA-2 + formula C -3.12 H -1.968 O -4.848 N -0.424 Nta 1. + Biomass + formula H 0.0 + m 1.36e-4 + Co_sorption + formula CoCl2 + m 0.0 + tol 1e-11 + CoNta_sorption + formula NaCoNta + m 0.0 + tol 1e-11 + COPY kinetics 1 101 # to use with 20 cells + END + SELECTED_OUTPUT + file ex15.sel + molalities Nta-3 CoNta- HNta-2 Co+2 + USER_PUNCH + headings hours Co_sorb CoNta_sorb Biomass + start + 10 punch TOTAL_TIME/3600 + 3600/2/3600 + 20 punch KIN("Co_sorption")/3.75e3 + 30 punch KIN("CoNta_sorption")/3.75e3 + 40 punch KIN("Biomass") + end + USER_GRAPH Example 15A + -headings 10_cells: Co+2 CoNTA- HNTA-2 pH + -chart_title "Example 15" + -axis_titles "Time / hours" "umol / kgw" "pH" + -axis_scale x_axis 0 75 + -axis_scale y_axis 0 4 + -axis_scale secondary_y_axis 5.799 6.8 0.2 0.1 + -plot_concentration_vs t + -start + 10 x = TOTAL_TIME/3600 + 3600/2/3600 + 20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0 + 30 PLOT_XY x, MOL("Co+2") * 1e6, color = Red, line_width = 0, symbol_size = 4 + 40 PLOT_XY x, MOL("CoNta-") * 1e6, color = Green, line_width = 0, symbol_size = 4 + 50 PLOT_XY x, MOL("HNta-2") * 1e6, color = Blue, line_width = 0, symbol_size = 4 + 60 PLOT_XY x, -LA("H+"), y-axis = 2, color = Magenta, line_width = 0, symbol_size = 4 + -end + TRANSPORT First 20 hours have NTA and cobalt in infilling solution + cells 10 + lengths 1 + shifts 20 + time_step 3600 + flow_direction forward + boundary_conditions flux flux + dispersivities .05 + correct_disp true + diffusion_coefficient 0.0 + punch_cells 10 + punch_frequency 1 + print_cells 10 + print_frequency 5 + COPY solution 101 0 # initial column solution becomes influent +WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 10. +WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10. + END + TRANSPORT Last 55 hours with background infilling solution + shifts 55 + COPY cell 100 0 # for the 20 cell model... + COPY cell 101 1-20 + END + USER_PUNCH + start + 10 punch TOTAL_TIME/3600 + 3600/4/3600 + 20 punch KIN("Co_sorption")/3.75e3 + 30 punch KIN("CoNta_sorption")/3.75e3 + 40 punch KIN("Biomass") + end + USER_GRAPH + -headings 20_cells: Co+2 CoNTA- HNTA-2 pH + -start + 10 x = TOTAL_TIME/3600 + 3600/4/3600 + 20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0 + 30 PLOT_XY x, MOL("Co+2") * 1e6, color = Red, symbol_size = 0 + 40 PLOT_XY x, MOL("CoNta-") * 1e6, color = Green, symbol_size = 0 + 50 PLOT_XY x, MOL("HNta-2") * 1e6, color = Blue, symbol_size = 0 + 60 PLOT_XY x, -LA("H+"), y-axis = 2, color = Magenta, symbol_size = 0 + -end + TRANSPORT First 20 hours have NTA and cobalt in infilling solution + cells 20 + lengths 0.5 + shifts 40 + initial_time 0 + time_step 1800 + flow_direction forward + boundary_conditions flux flux + dispersivities .05 + correct_disp true + diffusion_coefficient 0.0 + punch_cells 20 + punch_frequency 2 + print_cells 20 + print_frequency 10 + COPY cell 101 0 +WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20. +WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. + END +WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH. + + TRANSPORT Last 55 hours with background infilling solution + shifts 110 + END +------------------------------- +End of Run after 5.233 Seconds. +------------------------------- + diff --git a/phreeqc3-examples/ex15b b/phreeqc3-examples/ex15b new file mode 100644 index 00000000..219074e7 --- /dev/null +++ b/phreeqc3-examples/ex15b @@ -0,0 +1,176 @@ +# must use DATABASE ex15.dat +TITLE Example 15.--1D Transport: Kinetic Biodegradation, Cell Growth, and Sorption +*********** +PLEASE NOTE: This problem requires database file ex15.dat!! +*********** +PRINT + -reset false + -echo_input true + -status false +SOLUTION 0 Pulse solution with NTA and cobalt + units umol/L + pH 6 + C .49 + O(0) 62.5 + Nta 5.23 + Co 5.23 + Na 1000 + Cl 1000 +SOLUTION 1-10 Background solution initially filling column + units umol/L + pH 6 + C .49 + O(0) 62.5 + Na 1000 + Cl 1000 +COPY solution 0 100 # to use with 20 cells +COPY solution 1 101 +END +RATES Rate expressions for the four kinetic reactions +# + HNTA-2 + -start +10 Ks = 7.64e-7 +20 Ka = 6.25e-6 +30 qm = 1.407e-3/3600 +40 f1 = MOL("HNta-2")/(Ks + MOL("HNta-2")) +50 f2 = MOL("O2")/(Ka + MOL("O2")) +60 rate = -qm * KIN("Biomass") * f1 * f2 +70 moles = rate * TIME +80 PUT(rate, 1) # save the rate for use in Biomass rate calculation +90 SAVE moles + -end +# + Biomass + -start +10 Y = 65.14 +20 b = 0.00208/3600 +30 rate = GET(1) # uses rate calculated in HTNA-2 rate calculation +40 rate = -Y*rate -b*M +50 moles = -rate * TIME +60 if (M + moles) < 0 then moles = -M +70 SAVE moles + -end +# + Co_sorption + -start +10 km = 1/3600 +20 kd = 5.07e-3 +30 solids = 3.75e3 +40 rate = -km*(MOL("Co+2") - (M/solids)/kd) +50 moles = rate * TIME +60 if (M - moles) < 0 then moles = M +70 SAVE moles + -end +# + CoNta_sorption + -start +10 km = 1/3600 +20 kd = 5.33e-4 +30 solids = 3.75e3 +40 rate = -km*(MOL("CoNta-") - (M/solids)/kd) +50 moles = rate * TIME +60 if (M - moles) < 0 then moles = M +70 SAVE moles + -end +KINETICS 1-10 Four kinetic reactions for all cells + HNTA-2 + -formula C -3.12 H -1.968 O -4.848 N -0.424 Nta 1. + Biomass + -formula H 0.0 + -m 1.36e-4 + Co_sorption + -formula CoCl2 + -m 0.0 + -tol 1e-11 + CoNta_sorption + -formula NaCoNta + -m 0.0 + -tol 1e-11 +# -cvode true; -cvode_order 3 # uncomment with 1000 times higher sorption rates +COPY kinetics 1 101 # to use with 20 cells +END +SELECTED_OUTPUT + -file ex15.sel + -mol Nta-3 CoNta- HNta-2 Co+2 +USER_PUNCH + -headings hours Co_sorb CoNta_sorb Biomass + -start + 10 punch TOTAL_TIME/3600 + 3600/2/3600 + 20 punch KIN("Co_sorption")/3.75e3 + 30 punch KIN("CoNta_sorption")/3.75e3 + 40 punch KIN("Biomass") + -end +TRANSPORT First 20 hours have NTA and cobalt in infilling solution + -cells 10 + -lengths 1 + -shifts 20 + -time_step 3600 + -flow_direction forward + -boundary_conditions flux flux + -dispersivities .05 + -correct_disp true + -diffusion_coefficient 0.0 + -punch_cells 10 + -punch_frequency 1 + -print_cells 10 + -print_frequency 5 + -warnings false +USER_GRAPH Example 15B + -headings 10_cells: Co+2 CoNTA- Biomass + -chart_title "Example 15, Sorbed Species" + -axis_titles "Time / hours" "nmol / kgw" "Biomass / (mg/L)" + -axis_scale x_axis 0 75 + -axis_scale y_axis 0 2 + -axis_scale secondary_y_axis 0 0.4 + -plot_concentration_vs t + -start + 10 x = TOTAL_TIME/3600 + 3600/2/3600 + 20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0 + 30 PLOT_XY x, KIN("Co_sorption") / 3.75e3 * 1e9, color = Red, line_width = 0, symbol_size = 4 + 40 PLOT_XY x, KIN("CoNta_sorption") / 3.75e3 * 1e9, color = Green, line_width = 0, symbol_size = 4 + 50 PLOT_XY x, KIN("Biomass") * 1e3, y-axis = 2, color = Magenta, line_width = 0, symbol_size = 4 + -end +COPY solution 101 0 +END +TRANSPORT Last 55 hours with background infilling solution + -shifts 55 +COPY cell 100 0 +COPY cell 101 1-20 +END +USER_PUNCH + -start + 10 punch TOTAL_TIME/3600 + 3600/4/3600 + 20 punch KIN("Co_sorption")/3.75e3 + 30 punch KIN("CoNta_sorption")/3.75e3 + 40 punch KIN("Biomass") + -end +TRANSPORT First 20 hours have NTA and cobalt in infilling solution + -cells 20 + -lengths 0.5 + -shifts 40 + -initial_time 0 + -time_step 1800 + -flow_direction forward + -boundary_conditions flux flux + -dispersivities .05 + -correct_disp true + -diffusion_coefficient 0.0 + -punch_cells 20 + -punch_frequency 2 + -print_cells 20 + -print_frequency 10 +USER_GRAPH + -headings 20_cells: Co+2 CoNTA- Biomass + -start + 10 x = TOTAL_TIME/3600 + 3600/4/3600 + 20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0 + 30 PLOT_XY x, KIN("Co_sorption") / 3.75e3 * 1e9, color = Red, symbol_size = 0 + 40 PLOT_XY x, KIN("CoNta_sorption") / 3.75e3 * 1e9, color = Green, symbol_size = 0 + 60 PLOT_XY x, KIN("Biomass") * 1e3, y-axis = 2, color = Magenta, symbol_size = 0 + -end +COPY cell 101 0 +END +TRANSPORT Last 55 hours with background infilling solution + -shifts 110 +END diff --git a/phreeqc3-examples/ex15b.out b/phreeqc3-examples/ex15b.out new file mode 100644 index 00000000..30931b46 --- /dev/null +++ b/phreeqc3-examples/ex15b.out @@ -0,0 +1,192 @@ + Input file: ../examples/ex15b + Output file: ex15b.out +Database file: ../examples/ex15.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Example 15.--1D Transport: Kinetic Biodegradation, Cell Growth, and Sorption + *********** + PLEASE NOTE: This problem requires database file ex15.dat!! + *********** + PRINT + reset false + status false + SOLUTION 0 Pulse solution with NTA and cobalt + units umol/L + pH 6 + C .49 + O(0) 62.5 + Nta 5.23 + Co 5.23 + Na 1000 + Cl 1000 + SOLUTION 1-10 Background solution initially filling column + units umol/L + pH 6 + C .49 + O(0) 62.5 + Na 1000 + Cl 1000 + COPY solution 0 100 # to use with 20 cells + COPY solution 1 101 + END + RATES Rate expressions for the four kinetic reactions + HNTA-2 + start + 10 Ks = 7.64e-7 + 20 Ka = 6.25e-6 + 30 qm = 1.407e-3/3600 + 40 f1 = MOL("HNta-2")/(Ks + MOL("HNta-2")) + 50 f2 = MOL("O2")/(Ka + MOL("O2")) + 60 rate = -qm * KIN("Biomass") * f1 * f2 + 70 moles = rate * TIME + 80 PUT(rate, 1) # save the rate for use in Biomass rate calculation + 90 SAVE moles + end + Biomass + start + 10 Y = 65.14 + 20 b = 0.00208/3600 + 30 rate = GET(1) # uses rate calculated in HTNA-2 rate calculation + 40 rate = -Y*rate -b*M + 50 moles = -rate * TIME + 60 if (M + moles) < 0 then moles = -M + 70 SAVE moles + end + Co_sorption + start + 10 km = 1/3600 + 20 kd = 5.07e-3 + 30 solids = 3.75e3 + 40 rate = -km*(MOL("Co+2") - (M/solids)/kd) + 50 moles = rate * TIME + 60 if (M - moles) < 0 then moles = M + 70 SAVE moles + end + CoNta_sorption + start + 10 km = 1/3600 + 20 kd = 5.33e-4 + 30 solids = 3.75e3 + 40 rate = -km*(MOL("CoNta-") - (M/solids)/kd) + 50 moles = rate * TIME + 60 if (M - moles) < 0 then moles = M + 70 SAVE moles + end + KINETICS 1-10 Four kinetic reactions for all cells + HNTA-2 + formula C -3.12 H -1.968 O -4.848 N -0.424 Nta 1. + Biomass + formula H 0.0 + m 1.36e-4 + Co_sorption + formula CoCl2 + m 0.0 + tol 1e-11 + CoNta_sorption + formula NaCoNta + m 0.0 + tol 1e-11 + COPY kinetics 1 101 # to use with 20 cells + END + SELECTED_OUTPUT + file ex15.sel + molalities Nta-3 CoNta- HNta-2 Co+2 + USER_PUNCH + headings hours Co_sorb CoNta_sorb Biomass + start + 10 punch TOTAL_TIME/3600 + 3600/2/3600 + 20 punch KIN("Co_sorption")/3.75e3 + 30 punch KIN("CoNta_sorption")/3.75e3 + 40 punch KIN("Biomass") + end + TRANSPORT First 20 hours have NTA and cobalt in infilling solution + cells 10 + lengths 1 + shifts 20 + time_step 3600 + flow_direction forward + boundary_conditions flux flux + dispersivities .05 + correct_disp true + diffusion_coefficient 0.0 + punch_cells 10 + punch_frequency 1 + print_cells 10 + print_frequency 5 + warnings false + USER_GRAPH Example 15B +WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 10. +WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10. + -headings 10_cells: Co+2 CoNTA- Biomass + -chart_title "Example 15, Sorbed Species" + -axis_titles "Time / hours" "nmol / kgw" "Biomass / (mg/L)" + -axis_scale x_axis 0 75 + -axis_scale y_axis 0 2 + -axis_scale secondary_y_axis 0 0.4 + -plot_concentration_vs t + -start + 10 x = TOTAL_TIME/3600 + 3600/2/3600 + 20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0 + 30 PLOT_XY x, KIN("Co_sorption") / 3.75e3 * 1e9, color = Red, line_width = 0, symbol_size = 4 + 40 PLOT_XY x, KIN("CoNta_sorption") / 3.75e3 * 1e9, color = Green, line_width = 0, symbol_size = 4 + 50 PLOT_XY x, KIN("Biomass") * 1e3, y-axis = 2, color = Magenta, line_width = 0, symbol_size = 4 + -end + COPY solution 101 0 + END + TRANSPORT Last 55 hours with background infilling solution + shifts 55 + COPY cell 100 0 + COPY cell 101 1-20 + END + USER_PUNCH + start + 10 punch TOTAL_TIME/3600 + 3600/4/3600 + 20 punch KIN("Co_sorption")/3.75e3 + 30 punch KIN("CoNta_sorption")/3.75e3 + 40 punch KIN("Biomass") + end + TRANSPORT First 20 hours have NTA and cobalt in infilling solution + cells 20 + lengths 0.5 + shifts 40 + initial_time 0 + time_step 1800 + flow_direction forward + boundary_conditions flux flux + dispersivities .05 + correct_disp true + diffusion_coefficient 0.0 + punch_cells 20 + punch_frequency 2 + print_cells 20 + print_frequency 10 + USER_GRAPH +WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20. +WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. + -headings 20_cells: Co+2 CoNTA- Biomass + -start + 10 x = TOTAL_TIME/3600 + 3600/4/3600 + 20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0 + 30 PLOT_XY x, KIN("Co_sorption") / 3.75e3 * 1e9, color = Red, symbol_size = 0 + 40 PLOT_XY x, KIN("CoNta_sorption") / 3.75e3 * 1e9, color = Green, symbol_size = 0 + 60 PLOT_XY x, KIN("Biomass") * 1e3, y-axis = 2, color = Magenta, symbol_size = 0 + -end + COPY cell 101 0 + END + TRANSPORT Last 55 hours with background infilling solution + shifts 110 + END +------------------------------- +End of Run after 5.211 Seconds. +------------------------------- + diff --git a/phreeqc3-examples/ex16 b/phreeqc3-examples/ex16 new file mode 100644 index 00000000..25538774 --- /dev/null +++ b/phreeqc3-examples/ex16 @@ -0,0 +1,32 @@ +TITLE Example 16.--Inverse modeling of Sierra springs +SOLUTION_SPREAD + -units mmol/L +Number pH Si Ca Mg Na K Alkalinity S(6) Cl +1 6.2 0.273 0.078 0.029 0.134 0.028 0.328 0.01 0.014 +2 6.8 0.41 0.26 0.071 0.259 0.04 0.895 0.025 0.03 + +INVERSE_MODELING 1 + -solutions 1 2 + -uncertainty 0.025 + -range + -phases + Halite + Gypsum + Kaolinite precip + Ca-montmorillonite precip + CO2(g) + Calcite + Chalcedony precip + Biotite dissolve + Plagioclase dissolve + -balances + Ca 0.05 0.025 +PHASES +Biotite + KMg3AlSi3O10(OH)2 + 6H+ + 4H2O = K+ + 3Mg+2 + Al(OH)4- + 3H4SiO4 + log_k 0.0 # No log_k, Inverse modeling only +Plagioclase + Na0.62Ca0.38Al1.38Si2.62O8 + 5.52 H+ + 2.48H2O = \ + 0.62Na+ + 0.38Ca+2 + 1.38Al+3 + 2.62H4SiO4 + log_k 0.0 # No log_k, inverse modeling only +END diff --git a/phreeqc3-examples/ex16.out b/phreeqc3-examples/ex16.out new file mode 100644 index 00000000..ada64762 --- /dev/null +++ b/phreeqc3-examples/ex16.out @@ -0,0 +1,449 @@ + Input file: ../examples/ex16 + Output file: ex16.out +Database file: ../database/phreeqc.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Example 16.--Inverse modeling of Sierra springs + SOLUTION_SPREAD + units mmol/L + Number pH Si Ca Mg Na K Alkalinity S(6) Cl + 1 6.2 0.273 0.078 0.029 0.134 0.028 0.328 0.01 0.014 + 2 6.8 0.41 0.26 0.071 0.259 0.04 0.895 0.025 0.03 + INVERSE_MODELING 1 + solutions 1 2 + uncertainty 0.025 + range + phases + Halite + Gypsum + Kaolinite precip + Ca-montmorillonite precip + CO2(g) + Calcite + Chalcedony precip + Biotite dissolve + Plagioclase dissolve + balances + Ca 0.05 0.025 + PHASES + Biotite + KMg3AlSi3O10(OH)2 + 6H+ + 4H2O = K+ + 3Mg+2 + Al(OH)4- + 3H4SiO4 + log_k 0.0 # No log_k, Inverse modeling only + Plagioclase + Na0.62Ca0.38Al1.38Si2.62O8 + 5.52 H+ + 2.48H2O = 0.62Na+ + 0.38Ca+2 + 1.38Al+3 + 2.62H4SiO4 + log_k 0.0 # No log_k, inverse modeling only + END +----- +TITLE +----- + + Example 16.--Inverse modeling of Sierra springs + +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Alkalinity 3.280e-04 3.280e-04 + Ca 7.800e-05 7.800e-05 + Cl 1.400e-05 1.400e-05 + K 2.800e-05 2.800e-05 + Mg 2.900e-05 2.900e-05 + Na 1.340e-04 1.340e-04 + S(6) 1.000e-05 1.000e-05 + Si 2.730e-04 2.730e-04 + +----------------------------Description of solution---------------------------- + + pH = 6.200 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 37 + Density (g/cm³) = 0.99708 + Volume (L) = 1.00300 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 4.852e-04 + Mass of water (kg) = 1.000e+00 + Total carbon (mol/kg) = 7.825e-04 + Total CO2 (mol/kg) = 7.825e-04 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.400e-05 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.90 + Iterations = 7 + Total H = 1.110139e+02 + Total O = 5.550924e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 6.465e-07 6.310e-07 -6.189 -6.200 -0.011 0.00 + OH- 1.645e-08 1.604e-08 -7.784 -7.795 -0.011 -4.12 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +C(4) 7.825e-04 + CO2 4.540e-04 4.540e-04 -3.343 -3.343 0.000 34.43 + HCO3- 3.281e-04 3.200e-04 -3.484 -3.495 -0.011 24.67 + CaHCO3+ 2.940e-07 2.868e-07 -6.532 -6.542 -0.011 9.66 + MgHCO3+ 1.003e-07 9.781e-08 -6.999 -7.010 -0.011 5.47 + CO3-2 2.628e-08 2.379e-08 -7.580 -7.624 -0.043 -5.31 + NaHCO3 2.351e-08 2.352e-08 -7.629 -7.629 0.000 1.80 + (CO2)2 3.783e-09 3.784e-09 -8.422 -8.422 0.000 68.87 + CaCO3 2.806e-09 2.807e-09 -8.552 -8.552 0.000 -14.60 + MgCO3 5.928e-10 5.929e-10 -9.227 -9.227 0.000 -17.09 + NaCO3- 5.935e-11 5.788e-11 -10.227 -10.238 -0.011 -1.04 +Ca 7.800e-05 + Ca+2 7.760e-05 7.023e-05 -4.110 -4.153 -0.043 -18.17 + CaHCO3+ 2.940e-07 2.868e-07 -6.532 -6.542 -0.011 9.66 + CaSO4 1.110e-07 1.111e-07 -6.954 -6.954 0.000 7.50 + CaCO3 2.806e-09 2.807e-09 -8.552 -8.552 0.000 -14.60 + CaOH+ 1.894e-11 1.847e-11 -10.723 -10.733 -0.011 (0) + CaHSO4+ 4.723e-13 4.606e-13 -12.326 -12.337 -0.011 (0) +Cl 1.400e-05 + Cl- 1.400e-05 1.365e-05 -4.854 -4.865 -0.011 18.07 +H(0) 5.636e-24 + H2 2.818e-24 2.818e-24 -23.550 -23.550 0.000 28.61 +K 2.800e-05 + K+ 2.800e-05 2.730e-05 -4.553 -4.564 -0.011 9.00 + KSO4- 1.749e-09 1.706e-09 -8.757 -8.768 -0.011 34.10 +Mg 2.900e-05 + Mg+2 2.885e-05 2.612e-05 -4.540 -4.583 -0.043 -21.86 + MgHCO3+ 1.003e-07 9.781e-08 -6.999 -7.010 -0.011 5.47 + MgSO4 5.444e-08 5.445e-08 -7.264 -7.264 0.000 5.84 + MgCO3 5.928e-10 5.929e-10 -9.227 -9.227 0.000 -17.09 + MgOH+ 1.541e-10 1.503e-10 -9.812 -9.823 -0.011 (0) +Na 1.340e-04 + Na+ 1.340e-04 1.307e-04 -3.873 -3.884 -0.011 -1.49 + NaHCO3 2.351e-08 2.352e-08 -7.629 -7.629 0.000 1.80 + NaSO4- 5.970e-09 5.823e-09 -8.224 -8.235 -0.011 13.66 + NaCO3- 5.935e-11 5.788e-11 -10.227 -10.238 -0.011 -1.04 + NaOH 2.096e-22 2.096e-22 -21.679 -21.679 0.000 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -45.280 -45.280 0.000 30.40 +S(6) 1.000e-05 + SO4-2 9.827e-06 8.892e-06 -5.008 -5.051 -0.043 14.48 + CaSO4 1.110e-07 1.111e-07 -6.954 -6.954 0.000 7.50 + MgSO4 5.444e-08 5.445e-08 -7.264 -7.264 0.000 5.84 + NaSO4- 5.970e-09 5.823e-09 -8.224 -8.235 -0.011 13.66 + KSO4- 1.749e-09 1.706e-09 -8.757 -8.768 -0.011 34.10 + HSO4- 5.594e-10 5.455e-10 -9.252 -9.263 -0.011 40.27 + CaHSO4+ 4.723e-13 4.606e-13 -12.326 -12.337 -0.011 (0) +Si 2.730e-04 + H4SiO4 2.729e-04 2.730e-04 -3.564 -3.564 0.000 52.08 + H3SiO4- 6.542e-08 6.379e-08 -7.184 -7.195 -0.011 27.96 + H2SiO4-2 7.598e-15 6.877e-15 -14.119 -14.163 -0.043 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Anhydrite -4.93 -9.20 -4.28 CaSO4 + Aragonite -3.44 -11.78 -8.34 CaCO3 + Calcite -3.30 -11.78 -8.48 CaCO3 + Chalcedony -0.01 -3.56 -3.55 SiO2 + Chrysotile -15.88 16.32 32.20 Mg3Si2O5(OH)4 + CO2(g) -1.87 -3.34 -1.47 CO2 + Dolomite -6.89 -23.98 -17.09 CaMg(CO3)2 + Gypsum -4.62 -9.20 -4.58 CaSO4:2H2O + H2(g) -20.45 -23.55 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + Halite -10.32 -8.75 1.57 NaCl + O2(g) -42.39 -45.28 -2.89 O2 + Quartz 0.42 -3.56 -3.98 SiO2 + Sepiolite -10.82 4.94 15.76 Mg2Si3O7.5OH:3H2O + Sepiolite(d) -13.72 4.94 18.66 Mg2Si3O7.5OH:3H2O + SiO2(a) -0.85 -3.56 -2.71 SiO2 + Sylvite -10.33 -9.43 0.90 KCl + Talc -12.20 9.20 21.40 Mg3Si4O10(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 2. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Alkalinity 8.951e-04 8.951e-04 + Ca 2.600e-04 2.600e-04 + Cl 3.000e-05 3.000e-05 + K 4.000e-05 4.000e-05 + Mg 7.101e-05 7.101e-05 + Na 2.590e-04 2.590e-04 + S(6) 2.500e-05 2.500e-05 + Si 4.100e-04 4.100e-04 + +----------------------------Description of solution---------------------------- + + pH = 6.800 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 94 + Density (g/cm³) = 0.99712 + Volume (L) = 1.00301 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.314e-03 + Mass of water (kg) = 1.000e+00 + Total carbon (mol/kg) = 1.199e-03 + Total CO2 (mol/kg) = 1.199e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.400e-05 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.73 + Iterations = 6 + Total H = 1.110150e+02 + Total O = 5.551125e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.647e-07 1.585e-07 -6.783 -6.800 -0.017 0.00 + OH- 6.652e-08 6.386e-08 -7.177 -7.195 -0.018 -4.10 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +C(4) 1.199e-03 + HCO3- 8.907e-04 8.558e-04 -3.050 -3.068 -0.017 24.69 + CO2 3.049e-04 3.050e-04 -3.516 -3.516 0.000 34.43 + CaHCO3+ 2.484e-06 2.388e-06 -5.605 -5.622 -0.017 9.68 + MgHCO3+ 6.233e-07 5.985e-07 -6.205 -6.223 -0.018 5.48 + CO3-2 2.972e-07 2.532e-07 -6.527 -6.596 -0.069 -5.25 + NaHCO3 1.196e-07 1.197e-07 -6.922 -6.922 0.000 1.80 + CaCO3 9.300e-08 9.302e-08 -7.032 -7.031 0.000 -14.60 + MgCO3 1.444e-08 1.444e-08 -7.840 -7.840 0.000 -17.09 + (CO2)2 1.707e-09 1.707e-09 -8.768 -8.768 0.000 68.87 + NaCO3- 1.221e-09 1.172e-09 -8.913 -8.931 -0.018 -1.02 +Ca 2.600e-04 + Ca+2 2.567e-04 2.187e-04 -3.591 -3.660 -0.070 -18.13 + CaHCO3+ 2.484e-06 2.388e-06 -5.605 -5.622 -0.017 9.68 + CaSO4 7.909e-07 7.911e-07 -6.102 -6.102 0.000 7.50 + CaCO3 9.300e-08 9.302e-08 -7.032 -7.031 0.000 -14.60 + CaOH+ 2.385e-10 2.290e-10 -9.623 -9.640 -0.018 (0) + CaHSO4+ 8.583e-13 8.242e-13 -12.066 -12.084 -0.018 (0) +Cl 3.000e-05 + Cl- 3.000e-05 2.880e-05 -4.523 -4.541 -0.018 18.08 +H(0) 3.555e-25 + H2 1.778e-25 1.778e-25 -24.750 -24.750 0.000 28.61 +K 4.000e-05 + K+ 4.000e-05 3.840e-05 -4.398 -4.416 -0.018 9.01 + KSO4- 5.713e-09 5.489e-09 -8.243 -8.261 -0.017 34.11 +Mg 7.101e-05 + Mg+2 7.008e-05 5.977e-05 -4.154 -4.224 -0.069 -21.81 + MgHCO3+ 6.233e-07 5.985e-07 -6.205 -6.223 -0.018 5.48 + MgSO4 2.850e-07 2.851e-07 -6.545 -6.545 0.000 5.84 + MgCO3 1.444e-08 1.444e-08 -7.840 -7.840 0.000 -17.09 + MgOH+ 1.424e-09 1.369e-09 -8.846 -8.864 -0.017 (0) +Na 2.590e-04 + Na+ 2.589e-04 2.486e-04 -3.587 -3.604 -0.018 -1.47 + NaHCO3 1.196e-07 1.197e-07 -6.922 -6.922 0.000 1.80 + NaSO4- 2.639e-08 2.535e-08 -7.579 -7.596 -0.017 13.77 + NaCO3- 1.221e-09 1.172e-09 -8.913 -8.931 -0.018 -1.02 + NaOH 1.587e-21 1.588e-21 -20.799 -20.799 0.000 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.880 -42.880 0.000 30.40 +S(6) 2.500e-05 + SO4-2 2.389e-05 2.034e-05 -4.622 -4.692 -0.070 14.53 + CaSO4 7.909e-07 7.911e-07 -6.102 -6.102 0.000 7.50 + MgSO4 2.850e-07 2.851e-07 -6.545 -6.545 0.000 5.84 + NaSO4- 2.639e-08 2.535e-08 -7.579 -7.596 -0.017 13.77 + KSO4- 5.713e-09 5.489e-09 -8.243 -8.261 -0.017 34.11 + HSO4- 3.265e-10 3.135e-10 -9.486 -9.504 -0.018 40.28 + CaHSO4+ 8.583e-13 8.242e-13 -12.066 -12.084 -0.018 (0) +Si 4.100e-04 + H4SiO4 4.096e-04 4.098e-04 -3.388 -3.387 0.000 52.08 + H3SiO4- 3.970e-07 3.812e-07 -6.401 -6.419 -0.018 27.98 + H2SiO4-2 1.920e-13 1.636e-13 -12.717 -12.786 -0.069 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Anhydrite -4.07 -8.35 -4.28 CaSO4 + Aragonite -1.92 -10.26 -8.34 CaCO3 + Calcite -1.78 -10.26 -8.48 CaCO3 + Chalcedony 0.16 -3.39 -3.55 SiO2 + Chrysotile -10.85 21.35 32.20 Mg3Si2O5(OH)4 + CO2(g) -2.05 -3.52 -1.47 CO2 + Dolomite -3.99 -21.08 -17.09 CaMg(CO3)2 + Gypsum -3.77 -8.35 -4.58 CaSO4:2H2O + H2(g) -21.65 -24.75 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + Halite -9.71 -8.14 1.57 NaCl + O2(g) -39.99 -42.88 -2.89 O2 + Quartz 0.59 -3.39 -3.98 SiO2 + Sepiolite -7.17 8.59 15.76 Mg2Si3O7.5OH:3H2O + Sepiolite(d) -10.07 8.59 18.66 Mg2Si3O7.5OH:3H2O + SiO2(a) -0.68 -3.39 -2.71 SiO2 + Sylvite -9.86 -8.96 0.90 KCl + Talc -6.82 14.58 21.40 Mg3Si4O10(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +--------------------------------------------- +Beginning of inverse modeling 1 calculations. +--------------------------------------------- + +Using Cl1 standard precision optimization routine. + +Solution 1: + + Input Delta Input+Delta + pH 6.200e+00 + 0.000e+00 = 6.200e+00 + Al 0.000e+00 + 0.000e+00 = 0.000e+00 + Alkalinity 3.280e-04 + 8.200e-06 = 3.362e-04 + C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 + C(4) 7.825e-04 + 0.000e+00 = 7.825e-04 + Ca 7.800e-05 + -2.550e-06 = 7.545e-05 + Cl 1.400e-05 + 0.000e+00 = 1.400e-05 + H(0) 0.000e+00 + 0.000e+00 = 0.000e+00 + K 2.800e-05 + -7.000e-07 = 2.730e-05 + Mg 2.900e-05 + 0.000e+00 = 2.900e-05 + Na 1.340e-04 + 0.000e+00 = 1.340e-04 + O(0) 0.000e+00 + 0.000e+00 = 0.000e+00 + S(-2) 0.000e+00 + 0.000e+00 = 0.000e+00 + S(6) 1.000e-05 + 0.000e+00 = 1.000e-05 + Si 2.730e-04 + 0.000e+00 = 2.730e-04 + +Solution 2: + + Input Delta Input+Delta + pH 6.800e+00 + 0.000e+00 = 6.800e+00 + Al 0.000e+00 + 0.000e+00 = 0.000e+00 + Alkalinity 8.951e-04 + -1.480e-05 = 8.803e-04 + C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 + C(4) 1.199e-03 + 0.000e+00 = 1.199e-03 + Ca 2.600e-04 + 0.000e+00 = 2.600e-04 + Cl 3.000e-05 + 0.000e+00 = 3.000e-05 + H(0) 0.000e+00 + 0.000e+00 = 0.000e+00 + K 4.000e-05 + 1.000e-06 = 4.100e-05 + Mg 7.101e-05 + -8.979e-07 = 7.011e-05 + Na 2.590e-04 + 0.000e+00 = 2.590e-04 + O(0) 0.000e+00 + 0.000e+00 = 0.000e+00 + S(-2) 0.000e+00 + 0.000e+00 = 0.000e+00 + S(6) 2.500e-05 + 0.000e+00 = 2.500e-05 + Si 4.100e-04 + 0.000e+00 = 4.100e-04 + +Solution fractions: Minimum Maximum + Solution 1 1.000e+00 1.000e+00 1.000e+00 + Solution 2 1.000e+00 1.000e+00 1.000e+00 + +Phase mole transfers: Minimum Maximum + Halite 1.600e-05 1.490e-05 1.710e-05 NaCl + Gypsum 1.500e-05 1.413e-05 1.588e-05 CaSO4:2H2O + Kaolinite -3.392e-05 -5.587e-05 -1.224e-05 Al2Si2O5(OH)4 +Ca-Montmorillon -8.090e-05 -1.100e-04 -5.154e-05 Ca0.165Al2.33Si3.67O10(OH)2 + CO2(g) 3.006e-04 2.363e-04 3.655e-04 CO2 + Calcite 1.161e-04 1.007e-04 1.309e-04 CaCO3 + Biotite 1.370e-05 1.317e-05 1.370e-05 KMg3AlSi3O10(OH)2 + Plagioclase 1.758e-04 1.582e-04 1.935e-04 Na0.62Ca0.38Al1.38Si2.62O8 + +Redox mole transfers: + +Sum of residuals (epsilons in documentation): 4.821e+00 +Sum of delta/uncertainty limit: 4.821e+00 +Maximum fractional error in element concentration: 3.269e-02 + +Model contains minimum number of phases. +=============================================================================== + + +Solution 1: + + Input Delta Input+Delta + pH 6.200e+00 + 0.000e+00 = 6.200e+00 + Al 0.000e+00 + 0.000e+00 = 0.000e+00 + Alkalinity 3.280e-04 + 8.200e-06 = 3.362e-04 + C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 + C(4) 7.825e-04 + 0.000e+00 = 7.825e-04 + Ca 7.800e-05 + -2.550e-06 = 7.545e-05 + Cl 1.400e-05 + 0.000e+00 = 1.400e-05 + H(0) 0.000e+00 + 0.000e+00 = 0.000e+00 + K 2.800e-05 + -7.000e-07 = 2.730e-05 + Mg 2.900e-05 + 0.000e+00 = 2.900e-05 + Na 1.340e-04 + 0.000e+00 = 1.340e-04 + O(0) 0.000e+00 + 0.000e+00 = 0.000e+00 + S(-2) 0.000e+00 + 0.000e+00 = 0.000e+00 + S(6) 1.000e-05 + 0.000e+00 = 1.000e-05 + Si 2.730e-04 + 0.000e+00 = 2.730e-04 + +Solution 2: + + Input Delta Input+Delta + pH 6.800e+00 + 0.000e+00 = 6.800e+00 + Al 0.000e+00 + 0.000e+00 = 0.000e+00 + Alkalinity 8.951e-04 + -1.480e-05 = 8.803e-04 + C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 + C(4) 1.199e-03 + 0.000e+00 = 1.199e-03 + Ca 2.600e-04 + 0.000e+00 = 2.600e-04 + Cl 3.000e-05 + 0.000e+00 = 3.000e-05 + H(0) 0.000e+00 + 0.000e+00 = 0.000e+00 + K 4.000e-05 + 1.000e-06 = 4.100e-05 + Mg 7.101e-05 + -8.980e-07 = 7.011e-05 + Na 2.590e-04 + 0.000e+00 = 2.590e-04 + O(0) 0.000e+00 + 0.000e+00 = 0.000e+00 + S(-2) 0.000e+00 + 0.000e+00 = 0.000e+00 + S(6) 2.500e-05 + 0.000e+00 = 2.500e-05 + Si 4.100e-04 + 0.000e+00 = 4.100e-04 + +Solution fractions: Minimum Maximum + Solution 1 1.000e+00 1.000e+00 1.000e+00 + Solution 2 1.000e+00 1.000e+00 1.000e+00 + +Phase mole transfers: Minimum Maximum + Halite 1.600e-05 1.490e-05 1.710e-05 NaCl + Gypsum 1.500e-05 1.413e-05 1.588e-05 CaSO4:2H2O + Kaolinite -1.282e-04 -1.403e-04 -1.159e-04 Al2Si2O5(OH)4 + CO2(g) 3.140e-04 2.490e-04 3.795e-04 CO2 + Calcite 1.028e-04 8.680e-05 1.182e-04 CaCO3 + Chalcedony -1.084e-04 -1.473e-04 -6.906e-05 SiO2 + Biotite 1.370e-05 1.317e-05 1.370e-05 KMg3AlSi3O10(OH)2 + Plagioclase 1.758e-04 1.582e-04 1.935e-04 Na0.62Ca0.38Al1.38Si2.62O8 + +Redox mole transfers: + +Sum of residuals (epsilons in documentation): 4.821e+00 +Sum of delta/uncertainty limit: 4.821e+00 +Maximum fractional error in element concentration: 3.269e-02 + +Model contains minimum number of phases. +=============================================================================== + + +Summary of inverse modeling: + + Number of models found: 2 + Number of minimal models found: 2 + Number of infeasible sets of phases saved: 20 + Number of calls to cl1: 62 +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + +------------------------------- +End of Run after 0.019 Seconds. +------------------------------- + diff --git a/phreeqc3-examples/ex17 b/phreeqc3-examples/ex17 new file mode 100644 index 00000000..87cebef5 --- /dev/null +++ b/phreeqc3-examples/ex17 @@ -0,0 +1,43 @@ +#must use DATABASE pitzer.dat +TITLE Example 17.--Inverse modeling of Black Sea water evaporation +SOLUTION 1 Black Sea water + units mg/L + density 1.014 + pH 8.0 # estimated + Ca 233 + Mg 679 + Na 5820 + K 193 + S(6) 1460 + Cl 10340 + Br 35 + C 1 CO2(g) -3.5 +SOLUTION 2 Composition during halite precipitation + units mg/L + density 1.271 + pH 5.0 # estimated + Ca 0.0 + Mg 50500 + Na 55200 + K 15800 + S(6) 76200 + Cl 187900 + Br 2670 + C 1 CO2(g) -3.5 +INVERSE_MODELING + -solution 1 2 + -uncertainties .025 + -range + -balances + Br + K + Mg + -phases + H2O(g) pre + Calcite pre + CO2(g) pre + Gypsum pre + Halite pre + Glauberite pre + Polyhalite pre +END diff --git a/phreeqc3-examples/ex17.out b/phreeqc3-examples/ex17.out new file mode 100644 index 00000000..513b547b --- /dev/null +++ b/phreeqc3-examples/ex17.out @@ -0,0 +1,373 @@ + Input file: ../examples/ex17 + Output file: ex17.out +Database file: ../database/pitzer.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + PITZER + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Example 17.--Inverse modeling of Black Sea water evaporation + SOLUTION 1 Black Sea water + units mg/L + density 1.014 + pH 8.0 # estimated + Ca 233 + Mg 679 + Na 5820 + K 193 + S(6) 1460 + Cl 10340 + Br 35 + C 1 CO2(g) -3.5 + SOLUTION 2 Composition during halite precipitation + units mg/L + density 1.271 + pH 5.0 # estimated + Ca 0.0 + Mg 50500 + Na 55200 + K 15800 + S(6) 76200 + Cl 187900 + Br 2670 + C 1 CO2(g) -3.5 + INVERSE_MODELING + solutions 1 2 + uncertainties .025 + range + balances + Br + K + Mg + phases + H2O(g) pre + Calcite pre + CO2(g) pre + Gypsum pre + Halite pre + Glauberite pre + Polyhalite pre + END +----- +TITLE +----- + + Example 17.--Inverse modeling of Black Sea water evaporation + +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. Black Sea water + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 4.401e-04 4.401e-04 + C 7.375e-04 7.375e-04 Equilibrium with CO2(g) + Ca 5.841e-03 5.841e-03 + Cl 2.930e-01 2.930e-01 + K 4.960e-03 4.960e-03 + Mg 2.807e-02 2.807e-02 + Na 2.544e-01 2.544e-01 + S(6) 1.527e-02 1.527e-02 + +----------------------------Description of solution---------------------------- + + pH = 8.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 30387 + Density (g/cm³) = 1.01092 + Volume (L) = 1.00789 + Activity of water = 0.990 + Ionic strength (mol/kgw) = 3.751e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 7.601e-04 + Total CO2 (mol/kg) = 7.375e-04 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.359e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.36 + Iterations = 8 + Gamma iterations = 3 + Osmotic coefficient = 0.89867 + Density of water = 0.99704 + Total H = 1.110131e+02 + Total O = 5.556951e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.669e-06 1.002e-06 -5.777 -5.999 -0.222 -3.15 + H+ 1.290e-08 1.000e-08 -7.890 -8.000 -0.110 0.00 + H2O 5.551e+01 9.903e-01 1.744 -0.004 0.000 18.07 +Br 4.401e-04 + Br- 4.401e-04 3.007e-04 -3.356 -3.522 -0.165 25.07 +C(4) 7.375e-04 + HCO3- 6.974e-04 4.854e-04 -3.157 -3.314 -0.157 25.91 + CO3-2 1.577e-05 2.223e-06 -4.802 -5.653 -0.851 -1.35 + MgCO3 1.412e-05 1.412e-05 -4.850 -4.850 0.000 -17.09 + CO2 1.018e-05 1.076e-05 -4.992 -4.968 0.024 34.43 +Ca 5.841e-03 + Ca+2 5.841e-03 1.446e-03 -2.233 -2.840 -0.606 -16.97 +Cl 2.930e-01 + Cl- 2.930e-01 1.964e-01 -0.533 -0.707 -0.174 18.61 +K 4.960e-03 + K+ 4.960e-03 3.419e-03 -2.305 -2.466 -0.162 9.48 +Mg 2.807e-02 + Mg+2 2.805e-02 7.498e-03 -1.552 -2.125 -0.573 -20.69 + MgCO3 1.412e-05 1.412e-05 -4.850 -4.850 0.000 -17.09 + MgOH+ 1.241e-06 1.153e-06 -5.906 -5.938 -0.032 (0) +Na 2.544e-01 + Na+ 2.544e-01 1.837e-01 -0.595 -0.736 -0.141 -0.74 +S(6) 1.527e-02 + SO4-2 1.527e-02 2.084e-03 -1.816 -2.681 -0.865 17.32 + HSO4- 2.901e-09 1.985e-09 -8.537 -8.702 -0.165 40.79 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Anhydrite -1.27 -5.52 -4.25 CaSO4 + Aragonite -0.27 -8.49 -8.22 CaCO3 + Arcanite -5.73 -7.61 -1.88 K2SO4 + Artinite -3.25 16.41 19.66 Mg2CO3(OH)2:3H2O + Bischofite -8.16 -3.56 4.59 MgCl2:6H2O + Bloedite -6.63 -8.98 -2.35 Na2Mg(SO4)2:4H2O + Brucite -3.24 -14.12 -10.88 Mg(OH)2 + Burkeite -14.66 -15.43 -0.77 Na6CO3(SO4)2 + Calcite 0.01 -8.49 -8.50 CaCO3 + Carnallite -11.16 -6.74 4.42 KMgCl3:6H2O + CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 + Dolomite 0.81 -16.27 -17.08 CaMg(CO3)2 + Epsomite -2.99 -4.84 -1.85 MgSO4:7H2O + Gaylussite -6.22 -15.64 -9.42 CaNa2(CO3)2:5H2O + Glaserite -9.69 -13.50 -3.80 NaK3(SO4)2 + Glauberite -4.32 -9.67 -5.35 Na2Ca(SO4)2 + Goergeyite -5.85 -35.22 -29.37 K2Ca5(SO4)6H2O + Gypsum -0.93 -5.53 -4.60 CaSO4:2H2O + H2O(g) -1.51 -0.00 1.50 H2O + Halite -3.02 -1.44 1.58 NaCl + Hexahydrite -3.26 -4.83 -1.57 MgSO4:6H2O + Huntite -0.71 9.53 10.24 CaMg3(CO3)4 + Kainite -7.80 -7.99 -0.19 KMgClSO4:3H2O + Kalicinite -6.18 -16.12 -9.94 KHCO3 + Kieserite -4.54 -4.81 -0.27 MgSO4:H2O + Labile_S -8.16 -13.83 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -3.94 -4.82 -0.89 MgSO4:4H2O + Leonite -8.46 -12.44 -3.98 K2Mg(SO4)2:4H2O + Magnesite 0.06 -7.78 -7.83 MgCO3 + MgCl2_2H2O -18.10 -3.55 14.56 MgCl2:2H2O + MgCl2_4H2O -10.53 -3.56 6.98 MgCl2:4H2O + Mirabilite -2.96 -4.20 -1.24 Na2SO4:10H2O + Misenite -75.69 -86.50 -10.81 K8H6(SO4)7 + Nahcolite -3.65 -14.39 -10.74 NaHCO3 + Natron -6.34 -7.17 -0.82 Na2CO3:10H2O + Nesquehonite -2.62 -7.79 -5.17 MgCO3:3H2O + Pentahydrite -3.54 -4.83 -1.28 MgSO4:5H2O + Pirssonite -6.39 -15.63 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -9.73 -23.47 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.65 -14.84 -5.19 Ca(OH)2 + Schoenite -8.12 -12.44 -4.33 K2Mg(SO4)2:6H2O + Sylvite -4.07 -3.17 0.90 KCl + Syngenite -6.71 -13.14 -6.43 K2Ca(SO4)2:H2O + Thenardite -3.85 -4.15 -0.30 Na2SO4 + Trona -10.14 -21.52 -11.38 Na3H(CO3)2:2H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 2. Composition during halite precipitation + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 3.785e-02 3.785e-02 + C 6.950e-06 6.950e-06 Equilibrium with CO2(g) + Cl 6.004e+00 6.004e+00 + K 4.578e-01 4.578e-01 + Mg 2.354e+00 2.354e+00 + Na 2.720e+00 2.720e+00 + S(6) 8.986e-01 8.986e-01 + +----------------------------Description of solution---------------------------- + + pH = 5.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 187052 + Density (g/cm³) = 1.27230 + Volume (L) = 1.13169 + Activity of water = 0.678 + Ionic strength (mol/kgw) = 1.111e+01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 7.522e-06 + Total CO2 (mol/kg) = 6.950e-06 + Temperature (°C) = 25.00 + Electrical balance (eq) = 4.629e-02 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.29 + Iterations = 16 + Gamma iterations = 7 + Osmotic coefficient = 1.72913 + Density of water = 0.99704 + Total H = 1.110124e+02 + Total O = 5.910065e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 5.437e-07 1.000e-05 -6.265 -5.000 1.265 0.00 + OH- 1.211e-08 6.863e-10 -7.917 -9.163 -1.246 11.12 + H2O 5.551e+01 6.781e-01 1.744 -0.169 0.000 18.07 +Br 3.785e-02 + Br- 3.785e-02 4.933e-02 -1.422 -1.307 0.115 26.52 +C(4) 6.950e-06 + HCO3- 4.243e-06 3.324e-07 -5.372 -6.478 -1.106 46.24 + CO2 2.631e-06 1.076e-05 -5.580 -4.968 0.612 34.43 + MgCO3 7.035e-08 7.035e-08 -7.153 -7.153 0.000 -17.09 + CO3-2 5.753e-09 1.522e-12 -8.240 -11.818 -3.578 14.97 +Cl 6.004e+00 + Cl- 6.004e+00 4.547e+00 0.778 0.658 -0.121 20.71 +K 4.578e-01 + K+ 4.578e-01 4.966e-01 -0.339 -0.304 0.035 14.34 +Mg 2.354e+00 + Mg+2 2.354e+00 5.455e+01 0.372 1.737 1.365 -15.59 + MgOH+ 6.497e-06 5.742e-06 -5.187 -5.241 -0.054 (0) + MgCO3 7.035e-08 7.035e-08 -7.153 -7.153 0.000 -17.09 +Na 2.720e+00 + Na+ 2.720e+00 8.832e+00 0.435 0.946 0.511 2.22 +S(6) 8.986e-01 + SO4-2 8.986e-01 2.396e-03 -0.046 -2.621 -2.574 30.60 + HSO4- 2.838e-06 2.282e-06 -5.547 -5.642 -0.095 42.44 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Arcanite -1.35 -3.23 -1.88 K2SO4 + Artinite -8.51 11.15 19.66 Mg2CO3(OH)2:3H2O + Bischofite -2.55 2.04 4.59 MgCl2:6H2O + Bloedite 0.06 -2.29 -2.35 Na2Mg(SO4)2:4H2O + Brucite -5.71 -16.59 -10.88 Mg(OH)2 + Burkeite -10.61 -11.38 -0.77 Na6CO3(SO4)2 + Carnallite -2.03 2.39 4.42 KMgCl3:6H2O + CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 + Epsomite -0.22 -2.06 -1.85 MgSO4:7H2O + Glaserite -1.40 -5.21 -3.80 NaK3(SO4)2 + H2O(g) -1.67 -0.17 1.50 H2O + Halite 0.02 1.60 1.58 NaCl + Hexahydrite -0.33 -1.90 -1.57 MgSO4:6H2O + Kainite -0.84 -1.04 -0.19 KMgClSO4:3H2O + Kalicinite -7.18 -17.12 -9.94 KHCO3 + Kieserite -0.79 -1.05 -0.27 MgSO4:H2O + Leonhardite -0.67 -1.56 -0.89 MgSO4:4H2O + Leonite -0.81 -4.79 -3.98 K2Mg(SO4)2:4H2O + Magnesite -2.25 -10.08 -7.83 MgCO3 + MgCl2_2H2O -11.84 2.71 14.56 MgCl2:2H2O + MgCl2_4H2O -4.60 2.38 6.98 MgCl2:4H2O + Mirabilite -1.18 -2.42 -1.24 Na2SO4:10H2O + Misenite -39.97 -50.78 -10.81 K8H6(SO4)7 + Nahcolite -5.13 -15.87 -10.74 NaHCO3 + Natron -10.79 -11.61 -0.82 Na2CO3:10H2O + Nesquehonite -5.42 -10.59 -5.17 MgCO3:3H2O + Pentahydrite -0.44 -1.73 -1.28 MgSO4:5H2O + Schoenite -0.80 -5.12 -4.33 K2Mg(SO4)2:6H2O + Sylvite -0.55 0.35 0.90 KCl + Thenardite -0.43 -0.73 -0.30 Na2SO4 + Trona -14.75 -26.13 -11.38 Na3H(CO3)2:2H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +--------------------------------------------- +Beginning of inverse modeling 1 calculations. +--------------------------------------------- + +Using Cl1 standard precision optimization routine. + +Solution 1: Black Sea water + + Input Delta Input+Delta + pH 8.000e+00 + 0.000e+00 = 8.000e+00 + Alkalinity 7.601e-04 + 0.000e+00 = 7.601e-04 + Br 4.401e-04 + 0.000e+00 = 4.401e-04 + C(4) 7.375e-04 + 0.000e+00 = 7.375e-04 + Ca 5.841e-03 + 0.000e+00 = 5.841e-03 + Cl 2.930e-01 + 8.006e-04 = 2.938e-01 + K 4.960e-03 + 1.034e-04 = 5.063e-03 + Mg 2.807e-02 + -7.018e-04 = 2.737e-02 + Na 2.544e-01 + 0.000e+00 = 2.544e-01 + S(6) 1.527e-02 + 1.290e-04 = 1.540e-02 + +Solution 2: Composition during halite precipitation + + Input Delta Input+Delta + pH 5.000e+00 + 0.000e+00 = 5.000e+00 + Alkalinity 7.522e-06 + -1.880e-07 = 7.334e-06 + Br 3.785e-02 + 9.440e-04 = 3.880e-02 + C(4) 6.950e-06 + 1.737e-07 = 7.123e-06 + Ca 0.000e+00 + 0.000e+00 = 0.000e+00 + Cl 6.004e+00 + 1.501e-01 = 6.154e+00 + K 4.578e-01 + -1.144e-02 = 4.464e-01 + Mg 2.354e+00 + 5.884e-02 = 2.413e+00 + Na 2.720e+00 + -4.642e-02 = 2.674e+00 + S(6) 8.986e-01 + -2.247e-02 = 8.761e-01 + +Solution fractions: Minimum Maximum + Solution 1 8.815e+01 8.780e+01 8.815e+01 + Solution 2 1.000e+00 1.000e+00 1.000e+00 + +Phase mole transfers: Minimum Maximum + H2O(g) -4.837e+03 -4.817e+03 -4.817e+03 H2O + Calcite -3.350e-02 -3.434e-02 -3.253e-02 CaCO3 + CO2(g) -3.151e-02 -3.397e-02 -2.893e-02 CO2 + Gypsum -4.814e-01 -4.951e-01 -4.658e-01 CaSO4:2H2O + Halite -1.975e+01 -2.033e+01 -1.902e+01 NaCl + +Redox mole transfers: + +Sum of residuals (epsilons in documentation): 2.048e+02 +Sum of delta/uncertainty limit: 9.961e+00 +Maximum fractional error in element concentration: 2.500e-02 + +Model contains minimum number of phases. +=============================================================================== + + +Summary of inverse modeling: + + Number of models found: 1 + Number of minimal models found: 1 + Number of infeasible sets of phases saved: 11 + Number of calls to cl1: 29 +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + +------------------------------- +End of Run after 0.017 Seconds. +------------------------------- + diff --git a/phreeqc3-examples/ex17b b/phreeqc3-examples/ex17b new file mode 100644 index 00000000..ab50e5e3 --- /dev/null +++ b/phreeqc3-examples/ex17b @@ -0,0 +1,48 @@ +#must use DATABASE pitzer.dat +SOLUTION 1 Black Sea water + units mg/L + density 1.014 + pH 8.0 # estimated + Ca 233 + Mg 679 + Na 5820 + K 193 + S(6) 1460 + Cl 10340 + Br 35 + C 1 CO2(g) -3.5 +EQUILIBRIUM_PHASES + # carbonates... + CO2(g) -3.5 10; Calcite 0 0 + # sulfates... + Gypsum 0 0; Anhydrite 0 0; Glauberite 0 0; Polyhalite 0 0 + Epsomite 0 0; Kieserite 0 0; Hexahydrite 0 0 + # chlorides... + Halite 0 0; Bischofite 0 0; Carnallite 0 0 +USER_GRAPH Example 17B + -head H2O Na K Mg Ca Cl SO4 Calcite Gypsum Anhydrite Halite\ + Glauberite Polyhalite + -init false + -axis_scale x_axis 0 100 + -axis_scale y_axis -5 1. 1 + -axis_scale sy_axis -5 10 5 100 + -axis_titles "Concentration factor" "Log(Molality)" "Log(Moles of solid)" + -chart_title "Evaporating Black Sea water" + -start + 10 graph_x 1 / tot("water") + 20 graph_y log10(tot("Na")), log10(tot("K")), log10(tot("Mg")), log10(tot("Ca")),\ + log10(tot("Cl")), log10(tot("S")) + 30 if equi("Calcite") > 1e-5 then graph_sy log10(equi("Calcite")) else graph_sy -5 + 35 if equi("Gypsum") > 1e-5 then graph_sy log10(equi("Gypsum")) else graph_sy -5 + 40 if equi("Anhydrite") > 1e-5 then graph_sy log10(equi("Anhydrite")) else graph_sy -5 + 50 if equi("Halite") > 1e-5 then graph_sy log10(equi("Halite")) else graph_sy -5 + 60 if equi("Glauberite") > 1e-5 then graph_sy log10(equi("Glauberite")) else graph_sy -5 + 70 if equi("Polyhalite") > 1e-5 then graph_sy log10(equi("Polyhalite")) else graph_sy -5 + 80 if STEP_NO > 20 THEN PRINT "x", "Na", "K", "Mg", "Ca", "Cl", "S" + 90 if STEP_NO > 20 THEN PRINT 1 / tot("water"), (tot("Na")), (tot("K")), (tot("Mg")),\ + (tot("Ca")), (tot("Cl")), (tot("S")) + -end +REACTION + H2O -1; 0 36 3*4 6*1 2*0.25 0.176 4*0.05 5*0.03 +INCREMENTAL_REACTIONS true +END \ No newline at end of file diff --git a/phreeqc3-examples/ex17b.out b/phreeqc3-examples/ex17b.out new file mode 100644 index 00000000..0dd079ed --- /dev/null +++ b/phreeqc3-examples/ex17b.out @@ -0,0 +1,3847 @@ + Input file: ../examples/ex17b + Output file: ex17b.out +Database file: ../database/pitzer.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + PITZER + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + SOLUTION 1 Black Sea water + units mg/L + density 1.014 + pH 8.0 # estimated + Ca 233 + Mg 679 + Na 5820 + K 193 + S(6) 1460 + Cl 10340 + Br 35 + C 1 CO2(g) -3.5 + EQUILIBRIUM_PHASES + CO2(g) -3.5 10 + Calcite 0 0 + Gypsum 0 0 + Anhydrite 0 0 + Glauberite 0 0 + Polyhalite 0 0 + Epsomite 0 0 + Kieserite 0 0 + Hexahydrite 0 0 + Halite 0 0 + Bischofite 0 0 + Carnallite 0 0 + USER_GRAPH Example 17B + -head H2O Na K Mg Ca Cl SO4 Calcite Gypsum Anhydrite Halite Glauberite Polyhalite + -init false + -axis_scale x_axis 0 100 + -axis_scale y_axis -5 1. 1 + -axis_scale sy_axis -5 10 5 100 + -axis_titles "Concentration factor" "Log(Molality)" "Log(Moles of solid)" + -chart_title "Evaporating Black Sea water" + -start + 10 graph_x 1 / tot("water") + 20 graph_y log10(tot("Na")), log10(tot("K")), log10(tot("Mg")), log10(tot("Ca")), log10(tot("Cl")), log10(tot("S")) + 30 if equi("Calcite") > 1e-5 then graph_sy log10(equi("Calcite")) else graph_sy -5 + 35 if equi("Gypsum") > 1e-5 then graph_sy log10(equi("Gypsum")) else graph_sy -5 + 40 if equi("Anhydrite") > 1e-5 then graph_sy log10(equi("Anhydrite")) else graph_sy -5 + 50 if equi("Halite") > 1e-5 then graph_sy log10(equi("Halite")) else graph_sy -5 + 60 if equi("Glauberite") > 1e-5 then graph_sy log10(equi("Glauberite")) else graph_sy -5 + 70 if equi("Polyhalite") > 1e-5 then graph_sy log10(equi("Polyhalite")) else graph_sy -5 + 80 if STEP_NO > 20 THEN PRINT "x", "Na", "K", "Mg", "Ca", "Cl", "S" + 90 if STEP_NO > 20 THEN PRINT 1 / tot("water"), (tot("Na")), (tot("K")), (tot("Mg")), (tot("Ca")), (tot("Cl")), (tot("S")) + -end + REACTION + H2O -1 + 0 36 3*4 6*1 2*0.25 0.176 4*0.05 5*0.03 + INCREMENTAL_REACTIONS true + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. Black Sea water + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 4.401e-04 4.401e-04 + C 7.375e-04 7.375e-04 Equilibrium with CO2(g) + Ca 5.841e-03 5.841e-03 + Cl 2.930e-01 2.930e-01 + K 4.960e-03 4.960e-03 + Mg 2.807e-02 2.807e-02 + Na 2.544e-01 2.544e-01 + S(6) 1.527e-02 1.527e-02 + +----------------------------Description of solution---------------------------- + + pH = 8.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 30387 + Density (g/cm³) = 1.01092 + Volume (L) = 1.00789 + Activity of water = 0.990 + Ionic strength (mol/kgw) = 3.751e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 7.601e-04 + Total CO2 (mol/kg) = 7.375e-04 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.359e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.36 + Iterations = 8 + Gamma iterations = 3 + Osmotic coefficient = 0.89867 + Density of water = 0.99704 + Total H = 1.110131e+02 + Total O = 5.556951e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.669e-06 1.002e-06 -5.777 -5.999 -0.222 -3.15 + H+ 1.290e-08 1.000e-08 -7.890 -8.000 -0.110 0.00 + H2O 5.551e+01 9.903e-01 1.744 -0.004 0.000 18.07 +Br 4.401e-04 + Br- 4.401e-04 3.007e-04 -3.356 -3.522 -0.165 25.07 +C(4) 7.375e-04 + HCO3- 6.974e-04 4.854e-04 -3.157 -3.314 -0.157 25.91 + CO3-2 1.577e-05 2.223e-06 -4.802 -5.653 -0.851 -1.35 + MgCO3 1.412e-05 1.412e-05 -4.850 -4.850 0.000 -17.09 + CO2 1.018e-05 1.076e-05 -4.992 -4.968 0.024 34.43 +Ca 5.841e-03 + Ca+2 5.841e-03 1.446e-03 -2.233 -2.840 -0.606 -16.97 +Cl 2.930e-01 + Cl- 2.930e-01 1.964e-01 -0.533 -0.707 -0.174 18.61 +K 4.960e-03 + K+ 4.960e-03 3.419e-03 -2.305 -2.466 -0.162 9.48 +Mg 2.807e-02 + Mg+2 2.805e-02 7.498e-03 -1.552 -2.125 -0.573 -20.69 + MgCO3 1.412e-05 1.412e-05 -4.850 -4.850 0.000 -17.09 + MgOH+ 1.241e-06 1.153e-06 -5.906 -5.938 -0.032 (0) +Na 2.544e-01 + Na+ 2.544e-01 1.837e-01 -0.595 -0.736 -0.141 -0.74 +S(6) 1.527e-02 + SO4-2 1.527e-02 2.084e-03 -1.816 -2.681 -0.865 17.32 + HSO4- 2.901e-09 1.985e-09 -8.537 -8.702 -0.165 40.79 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Anhydrite -1.27 -5.52 -4.25 CaSO4 + Aragonite -0.27 -8.49 -8.22 CaCO3 + Arcanite -5.73 -7.61 -1.88 K2SO4 + Artinite -3.25 16.41 19.66 Mg2CO3(OH)2:3H2O + Bischofite -8.16 -3.56 4.59 MgCl2:6H2O + Bloedite -6.63 -8.98 -2.35 Na2Mg(SO4)2:4H2O + Brucite -3.24 -14.12 -10.88 Mg(OH)2 + Burkeite -14.66 -15.43 -0.77 Na6CO3(SO4)2 + Calcite 0.01 -8.49 -8.50 CaCO3 + Carnallite -11.16 -6.74 4.42 KMgCl3:6H2O + CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 + Dolomite 0.81 -16.27 -17.08 CaMg(CO3)2 + Epsomite -2.99 -4.84 -1.85 MgSO4:7H2O + Gaylussite -6.22 -15.64 -9.42 CaNa2(CO3)2:5H2O + Glaserite -9.69 -13.50 -3.80 NaK3(SO4)2 + Glauberite -4.32 -9.67 -5.35 Na2Ca(SO4)2 + Goergeyite -5.85 -35.22 -29.37 K2Ca5(SO4)6H2O + Gypsum -0.93 -5.53 -4.60 CaSO4:2H2O + H2O(g) -1.51 -0.00 1.50 H2O + Halite -3.02 -1.44 1.58 NaCl + Hexahydrite -3.26 -4.83 -1.57 MgSO4:6H2O + Huntite -0.71 9.53 10.24 CaMg3(CO3)4 + Kainite -7.80 -7.99 -0.19 KMgClSO4:3H2O + Kalicinite -6.18 -16.12 -9.94 KHCO3 + Kieserite -4.54 -4.81 -0.27 MgSO4:H2O + Labile_S -8.16 -13.83 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -3.94 -4.82 -0.89 MgSO4:4H2O + Leonite -8.46 -12.44 -3.98 K2Mg(SO4)2:4H2O + Magnesite 0.06 -7.78 -7.83 MgCO3 + MgCl2_2H2O -18.10 -3.55 14.56 MgCl2:2H2O + MgCl2_4H2O -10.53 -3.56 6.98 MgCl2:4H2O + Mirabilite -2.96 -4.20 -1.24 Na2SO4:10H2O + Misenite -75.69 -86.50 -10.81 K8H6(SO4)7 + Nahcolite -3.65 -14.39 -10.74 NaHCO3 + Natron -6.34 -7.17 -0.82 Na2CO3:10H2O + Nesquehonite -2.62 -7.79 -5.17 MgCO3:3H2O + Pentahydrite -3.54 -4.83 -1.28 MgSO4:5H2O + Pirssonite -6.39 -15.63 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -9.73 -23.47 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.65 -14.84 -5.19 Ca(OH)2 + Schoenite -8.12 -12.44 -4.33 K2Mg(SO4)2:6H2O + Sylvite -4.07 -3.17 0.90 KCl + Syngenite -6.71 -13.14 -6.43 K2Ca(SO4)2:H2O + Thenardite -3.85 -4.15 -0.30 Na2SO4 + Trona -10.14 -21.52 -11.38 Na3H(CO3)2:2H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 0.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -1.27 -5.52 -4.25 0.000e+00 0 0.000e+00 +Bischofite -8.16 -3.56 4.59 0.000e+00 0 0.000e+00 +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 3.300e-06 +Calcite 0.00 -8.50 -8.50 0.000e+00 3.893e-06 3.893e-06 +Carnallite -11.16 -6.74 4.42 0.000e+00 0 0.000e+00 +Epsomite -2.99 -4.84 -1.85 0.000e+00 0 0.000e+00 +Glauberite -4.32 -9.67 -5.35 0.000e+00 0 0.000e+00 +Gypsum -0.93 -5.53 -4.60 0.000e+00 0 0.000e+00 +Halite -3.02 -1.44 1.58 0.000e+00 0 0.000e+00 +Hexahydrite -3.26 -4.83 -1.57 0.000e+00 0 0.000e+00 +Kieserite -4.54 -4.81 -0.27 0.000e+00 0 0.000e+00 +Polyhalite -9.73 -23.47 -13.74 0.000e+00 0 0.000e+00 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 4.401e-04 4.401e-04 + C 7.303e-04 7.303e-04 + Ca 5.837e-03 5.837e-03 + Cl 2.930e-01 2.930e-01 + K 4.960e-03 4.960e-03 + Mg 2.807e-02 2.807e-02 + Na 2.544e-01 2.544e-01 + S 1.527e-02 1.527e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.996 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 30386 + Density (g/cm³) = 1.01092 + Volume (L) = 1.00789 + Activity of water = 0.990 + Ionic strength (mol/kgw) = 3.751e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 7.523e-04 + Total CO2 (mol/kg) = 7.303e-04 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.359e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.36 + Iterations = 3 + Gamma iterations = 2 + Osmotic coefficient = 0.89867 + Density of water = 0.99704 + Total H = 1.110131e+02 + Total O = 5.556949e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.653e-06 9.928e-07 -5.782 -6.003 -0.222 -3.15 + H+ 1.302e-08 1.010e-08 -7.885 -7.996 -0.110 0.00 + H2O 5.551e+01 9.903e-01 1.744 -0.004 0.000 18.07 +Br 4.401e-04 + Br- 4.401e-04 3.007e-04 -3.356 -3.522 -0.165 25.07 +C(4) 7.303e-04 + HCO3- 6.908e-04 4.808e-04 -3.161 -3.318 -0.157 25.91 + CO3-2 1.547e-05 2.181e-06 -4.810 -5.661 -0.851 -1.35 + MgCO3 1.386e-05 1.386e-05 -4.858 -4.858 0.000 -17.09 + CO2 1.018e-05 1.076e-05 -4.992 -4.968 0.024 34.43 +Ca 5.837e-03 + Ca+2 5.837e-03 1.445e-03 -2.234 -2.840 -0.606 -16.97 +Cl 2.930e-01 + Cl- 2.930e-01 1.964e-01 -0.533 -0.707 -0.174 18.61 +K 4.960e-03 + K+ 4.960e-03 3.419e-03 -2.305 -2.466 -0.162 9.48 +Mg 2.807e-02 + Mg+2 2.806e-02 7.498e-03 -1.552 -2.125 -0.573 -20.69 + MgCO3 1.386e-05 1.386e-05 -4.858 -4.858 0.000 -17.09 + MgOH+ 1.229e-06 1.142e-06 -5.910 -5.942 -0.032 (0) +Na 2.544e-01 + Na+ 2.544e-01 1.837e-01 -0.595 -0.736 -0.141 -0.74 +S(6) 1.527e-02 + SO4-2 1.527e-02 2.084e-03 -1.816 -2.681 -0.865 17.32 + HSO4- 2.929e-09 2.004e-09 -8.533 -8.698 -0.165 40.79 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Anhydrite -1.27 -5.52 -4.25 CaSO4 + Aragonite -0.28 -8.50 -8.22 CaCO3 + Arcanite -5.73 -7.61 -1.88 K2SO4 + Artinite -3.26 16.40 19.66 Mg2CO3(OH)2:3H2O + Bischofite -8.16 -3.56 4.59 MgCl2:6H2O + Bloedite -6.63 -8.98 -2.35 Na2Mg(SO4)2:4H2O + Brucite -3.25 -14.13 -10.88 Mg(OH)2 + Burkeite -14.67 -15.44 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.50 -8.50 CaCO3 + Carnallite -11.16 -6.74 4.42 KMgCl3:6H2O + CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 + Dolomite 0.80 -16.29 -17.08 CaMg(CO3)2 + Epsomite -2.99 -4.84 -1.85 MgSO4:7H2O + Gaylussite -6.23 -15.66 -9.42 CaNa2(CO3)2:5H2O + Glaserite -9.69 -13.50 -3.80 NaK3(SO4)2 + Glauberite -4.32 -9.67 -5.35 Na2Ca(SO4)2 + Goergeyite -5.85 -35.22 -29.37 K2Ca5(SO4)6H2O + Gypsum -0.93 -5.53 -4.60 CaSO4:2H2O + H2O(g) -1.51 -0.00 1.50 H2O + Halite -3.02 -1.44 1.58 NaCl + Hexahydrite -3.26 -4.83 -1.57 MgSO4:6H2O + Huntite -0.75 9.50 10.24 CaMg3(CO3)4 + Kainite -7.80 -7.99 -0.19 KMgClSO4:3H2O + Kalicinite -6.18 -16.12 -9.94 KHCO3 + Kieserite -4.54 -4.81 -0.27 MgSO4:H2O + Labile_S -8.16 -13.84 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -3.94 -4.82 -0.89 MgSO4:4H2O + Leonite -8.46 -12.44 -3.98 K2Mg(SO4)2:4H2O + Magnesite 0.05 -7.79 -7.83 MgCO3 + MgCl2_2H2O -18.10 -3.55 14.56 MgCl2:2H2O + MgCl2_4H2O -10.53 -3.56 6.98 MgCl2:4H2O + Mirabilite -2.96 -4.20 -1.24 Na2SO4:10H2O + Misenite -75.67 -86.47 -10.81 K8H6(SO4)7 + Nahcolite -3.65 -14.39 -10.74 NaHCO3 + Natron -6.35 -7.18 -0.82 Na2CO3:10H2O + Nesquehonite -2.63 -7.80 -5.17 MgCO3:3H2O + Pentahydrite -3.54 -4.83 -1.28 MgSO4:5H2O + Pirssonite -6.41 -15.64 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -9.73 -23.47 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.66 -14.85 -5.19 Ca(OH)2 + Schoenite -8.12 -12.44 -4.33 K2Mg(SO4)2:6H2O + Sylvite -4.07 -3.17 0.90 KCl + Syngenite -6.71 -13.14 -6.43 K2Ca(SO4)2:H2O + Thenardite -3.85 -4.15 -0.30 Na2SO4 + Trona -10.15 -21.53 -11.38 Na3H(CO3)2:2H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 2. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 3.600e+01 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.77 -5.02 -4.25 0.000e+00 0 0.000e+00 +Bischofite -6.95 -2.36 4.59 0.000e+00 0 0.000e+00 +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 2.551e-04 +Calcite 0.00 -8.50 -8.50 3.893e-06 2.723e-04 2.684e-04 +Carnallite -9.13 -4.71 4.42 0.000e+00 0 0.000e+00 +Epsomite -2.50 -4.35 -1.85 0.000e+00 0 0.000e+00 +Glauberite -2.83 -8.18 -5.35 0.000e+00 0 0.000e+00 +Gypsum -0.44 -5.04 -4.60 0.000e+00 0 0.000e+00 +Halite -2.17 -0.59 1.58 0.000e+00 0 0.000e+00 +Hexahydrite -2.77 -4.34 -1.57 0.000e+00 0 0.000e+00 +Kieserite -4.01 -4.28 -0.27 0.000e+00 0 0.000e+00 +Polyhalite -7.26 -21.00 -13.74 0.000e+00 0 0.000e+00 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 1.252e-03 4.401e-04 + C 5.884e-04 2.068e-04 + Ca 1.585e-02 5.569e-03 + Cl 8.339e-01 2.930e-01 + K 1.411e-02 4.960e-03 + Mg 7.987e-02 2.807e-02 + Na 7.238e-01 2.544e-01 + S 4.345e-02 1.527e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.801 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 73477 + Density (g/cm³) = 1.03527 + Volume (L) = 0.35767 + Activity of water = 0.972 + Ionic strength (mol/kgw) = 1.065e+00 + Mass of water (kg) = 3.514e-01 + Total alkalinity (eq/kg) = 6.131e-04 + Total CO2 (mol/kg) = 5.884e-04 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.359e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.36 + Iterations = 14 + Gamma iterations = 3 + Osmotic coefficient = 0.91503 + Density of water = 0.99704 + Total H = 3.901313e+01 + Total O = 1.956817e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.323e-06 6.219e-07 -5.878 -6.206 -0.328 -2.00 + H+ 1.804e-08 1.582e-08 -7.744 -7.801 -0.057 0.00 + H2O 5.551e+01 9.722e-01 1.744 -0.012 0.000 18.07 +Br 1.252e-03 + Br- 1.252e-03 7.919e-04 -2.902 -3.101 -0.199 25.39 +C(4) 5.884e-04 + HCO3- 5.487e-04 3.012e-04 -3.261 -3.521 -0.260 27.45 + CO3-2 1.542e-05 8.715e-07 -4.812 -6.060 -1.248 0.62 + MgCO3 1.516e-05 1.516e-05 -4.819 -4.819 0.000 -17.09 + CO2 9.195e-06 1.076e-05 -5.036 -4.968 0.068 34.43 +Ca 1.585e-02 + Ca+2 1.585e-02 3.617e-03 -1.800 -2.442 -0.642 -16.43 +Cl 8.339e-01 + Cl- 8.339e-01 5.010e-01 -0.079 -0.300 -0.221 18.97 +K 1.411e-02 + K+ 1.411e-02 8.943e-03 -1.850 -2.049 -0.198 9.88 +Mg 7.987e-02 + Mg+2 7.986e-02 2.053e-02 -1.098 -1.688 -0.590 -20.14 + MgCO3 1.516e-05 1.516e-05 -4.819 -4.819 0.000 -17.09 + MgOH+ 1.983e-06 1.958e-06 -5.703 -5.708 -0.006 (0) +Na 7.238e-01 + Na+ 7.238e-01 5.140e-01 -0.140 -0.289 -0.149 -0.27 +S(6) 4.345e-02 + SO4-2 4.345e-02 2.642e-03 -1.362 -2.578 -1.216 19.41 + HSO4- 6.518e-09 3.983e-09 -8.186 -8.400 -0.214 41.13 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Anhydrite -0.77 -5.02 -4.25 CaSO4 + Aragonite -0.28 -8.50 -8.22 CaCO3 + Arcanite -4.80 -6.68 -1.88 K2SO4 + Artinite -3.22 16.44 19.66 Mg2CO3(OH)2:3H2O + Bischofite -6.95 -2.36 4.59 MgCl2:6H2O + Bloedite -5.12 -7.47 -2.35 Na2Mg(SO4)2:4H2O + Brucite -3.22 -14.10 -10.88 Mg(OH)2 + Burkeite -12.18 -12.95 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.50 -8.50 CaCO3 + Carnallite -9.13 -4.71 4.42 KMgCl3:6H2O + CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 + Dolomite 0.83 -16.25 -17.08 CaMg(CO3)2 + Epsomite -2.50 -4.35 -1.85 MgSO4:7H2O + Gaylussite -5.78 -15.20 -9.42 CaNa2(CO3)2:5H2O + Glaserite -7.79 -11.59 -3.80 NaK3(SO4)2 + Glauberite -2.83 -8.18 -5.35 Na2Ca(SO4)2 + Goergeyite -2.42 -31.79 -29.37 K2Ca5(SO4)6H2O + Gypsum -0.44 -5.04 -4.60 CaSO4:2H2O + H2O(g) -1.52 -0.01 1.50 H2O + Halite -2.17 -0.59 1.58 NaCl + Hexahydrite -2.77 -4.34 -1.57 MgSO4:6H2O + Huntite -0.63 9.61 10.24 CaMg3(CO3)4 + Kainite -6.46 -6.65 -0.19 KMgClSO4:3H2O + Kalicinite -5.97 -15.91 -9.94 KHCO3 + Kieserite -4.01 -4.28 -0.27 MgSO4:H2O + Labile_S -5.68 -11.36 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -3.43 -4.31 -0.89 MgSO4:4H2O + Leonite -7.01 -10.99 -3.98 K2Mg(SO4)2:4H2O + Magnesite 0.09 -7.75 -7.83 MgCO3 + MgCl2_2H2O -16.87 -2.31 14.56 MgCl2:2H2O + MgCl2_4H2O -9.32 -2.34 6.98 MgCl2:4H2O + Mirabilite -2.04 -3.28 -1.24 Na2SO4:10H2O + Misenite -70.43 -81.24 -10.81 K8H6(SO4)7 + Nahcolite -3.41 -14.15 -10.74 NaHCO3 + Natron -5.94 -6.76 -0.82 Na2CO3:10H2O + Nesquehonite -2.62 -7.78 -5.17 MgCO3:3H2O + Pentahydrite -3.04 -4.33 -1.28 MgSO4:5H2O + Pirssonite -5.93 -15.16 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -7.26 -21.00 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.66 -14.85 -5.19 Ca(OH)2 + Schoenite -6.69 -11.01 -4.33 K2Mg(SO4)2:6H2O + Sylvite -3.25 -2.35 0.90 KCl + Syngenite -5.28 -11.71 -6.43 K2Ca(SO4)2:H2O + Thenardite -2.86 -3.16 -0.30 Na2SO4 + Trona -9.43 -20.81 -11.38 Na3H(CO3)2:2H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 3. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 4.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.65 -4.90 -4.25 0.000e+00 0 0.000e+00 +Bischofite -6.67 -2.08 4.59 0.000e+00 0 0.000e+00 +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 2.582e-05 +Calcite 0.00 -8.50 -8.50 2.723e-04 2.997e-04 2.738e-05 +Carnallite -8.66 -4.24 4.42 0.000e+00 0 0.000e+00 +Epsomite -2.40 -4.24 -1.85 0.000e+00 0 0.000e+00 +Glauberite -2.49 -7.84 -5.35 0.000e+00 0 0.000e+00 +Gypsum -0.33 -4.93 -4.60 0.000e+00 0 0.000e+00 +Halite -1.97 -0.39 1.58 0.000e+00 0 0.000e+00 +Hexahydrite -2.66 -4.23 -1.57 0.000e+00 0 0.000e+00 +Kieserite -3.88 -4.15 -0.27 0.000e+00 0 0.000e+00 +Polyhalite -6.70 -20.44 -13.74 0.000e+00 0 0.000e+00 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 1.575e-03 4.401e-04 + C 5.498e-04 1.536e-04 + Ca 1.984e-02 5.541e-03 + Cl 1.049e+00 2.930e-01 + K 1.775e-02 4.960e-03 + Mg 1.005e-01 2.807e-02 + Na 9.105e-01 2.544e-01 + S 5.466e-02 1.527e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.745 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 87888 + Density (g/cm³) = 1.04464 + Volume (L) = 0.28547 + Activity of water = 0.965 + Ionic strength (mol/kgw) = 1.340e+00 + Mass of water (kg) = 2.794e-01 + Total alkalinity (eq/kg) = 5.752e-04 + Total CO2 (mol/kg) = 5.498e-04 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.359e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.36 + Iterations = 7 + Gamma iterations = 3 + Osmotic coefficient = 0.92645 + Density of water = 0.99704 + Total H = 3.101313e+01 + Total O = 1.556804e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.237e-06 5.433e-07 -5.908 -6.265 -0.357 -1.59 + H+ 1.911e-08 1.797e-08 -7.719 -7.745 -0.027 0.00 + H2O 5.551e+01 9.647e-01 1.744 -0.016 0.000 18.07 +Br 1.575e-03 + Br- 1.575e-03 9.887e-04 -2.803 -3.005 -0.202 25.48 +C(4) 5.498e-04 + HCO3- 5.102e-04 2.631e-04 -3.292 -3.580 -0.288 28.02 + MgCO3 1.551e-05 1.551e-05 -4.809 -4.809 0.000 -17.09 + CO3-2 1.526e-05 6.704e-07 -4.817 -6.174 -1.357 1.25 + CO2 8.831e-06 1.076e-05 -5.054 -4.968 0.086 34.43 +Ca 1.984e-02 + Ca+2 1.984e-02 4.701e-03 -1.703 -2.328 -0.625 -16.27 +Cl 1.049e+00 + Cl- 1.049e+00 6.177e-01 0.021 -0.209 -0.230 19.08 +K 1.775e-02 + K+ 1.775e-02 1.111e-02 -1.751 -1.954 -0.203 10.02 +Mg 1.005e-01 + Mg+2 1.005e-01 2.730e-02 -0.998 -1.564 -0.566 -19.97 + MgCO3 1.551e-05 1.551e-05 -4.809 -4.809 0.000 -17.09 + MgOH+ 2.307e-06 2.275e-06 -5.637 -5.643 -0.006 (0) +Na 9.105e-01 + Na+ 9.105e-01 6.552e-01 -0.041 -0.184 -0.143 -0.14 +S(6) 5.466e-02 + SO4-2 5.466e-02 2.684e-03 -1.262 -2.571 -1.309 20.03 + HSO4- 7.722e-09 4.594e-09 -8.112 -8.338 -0.226 41.22 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Anhydrite -0.65 -4.90 -4.25 CaSO4 + Aragonite -0.28 -8.50 -8.22 CaCO3 + Arcanite -4.60 -6.48 -1.88 K2SO4 + Artinite -3.21 16.45 19.66 Mg2CO3(OH)2:3H2O + Bischofite -6.67 -2.08 4.59 MgCl2:6H2O + Bloedite -4.79 -7.14 -2.35 Na2Mg(SO4)2:4H2O + Brucite -3.21 -14.09 -10.88 Mg(OH)2 + Burkeite -11.65 -12.42 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.50 -8.50 CaCO3 + Carnallite -8.66 -4.24 4.42 KMgCl3:6H2O + CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 + Dolomite 0.84 -16.24 -17.08 CaMg(CO3)2 + Epsomite -2.40 -4.24 -1.85 MgSO4:7H2O + Gaylussite -5.70 -15.12 -9.42 CaNa2(CO3)2:5H2O + Glaserite -7.39 -11.19 -3.80 NaK3(SO4)2 + Glauberite -2.49 -7.84 -5.35 Na2Ca(SO4)2 + Goergeyite -1.62 -30.99 -29.37 K2Ca5(SO4)6H2O + Gypsum -0.33 -4.93 -4.60 CaSO4:2H2O + H2O(g) -1.52 -0.02 1.50 H2O + Halite -1.97 -0.39 1.58 NaCl + Hexahydrite -2.66 -4.23 -1.57 MgSO4:6H2O + Huntite -0.60 9.64 10.24 CaMg3(CO3)4 + Kainite -6.15 -6.35 -0.19 KMgClSO4:3H2O + Kalicinite -5.93 -15.87 -9.94 KHCO3 + Kieserite -3.88 -4.15 -0.27 MgSO4:H2O + Labile_S -5.14 -10.81 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -3.31 -4.20 -0.89 MgSO4:4H2O + Leonite -6.70 -10.68 -3.98 K2Mg(SO4)2:4H2O + Magnesite 0.10 -7.74 -7.83 MgCO3 + MgCl2_2H2O -16.57 -2.01 14.56 MgCl2:2H2O + MgCl2_4H2O -9.02 -2.04 6.98 MgCl2:4H2O + Mirabilite -1.85 -3.09 -1.24 Na2SO4:10H2O + Misenite -69.30 -80.10 -10.81 K8H6(SO4)7 + Nahcolite -3.36 -14.10 -10.74 NaHCO3 + Natron -5.87 -6.70 -0.82 Na2CO3:10H2O + Nesquehonite -2.62 -7.78 -5.17 MgCO3:3H2O + Pentahydrite -2.93 -4.21 -1.28 MgSO4:5H2O + Pirssonite -5.84 -15.07 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -6.70 -20.44 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.67 -14.86 -5.19 Ca(OH)2 + Schoenite -6.38 -10.71 -4.33 K2Mg(SO4)2:6H2O + Sylvite -3.06 -2.16 0.90 KCl + Syngenite -4.96 -11.39 -6.43 K2Ca(SO4)2:H2O + Thenardite -2.64 -2.94 -0.30 Na2SO4 + Trona -9.29 -20.67 -11.38 Na3H(CO3)2:2H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 4. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 4.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.48 -4.73 -4.25 0.000e+00 0 0.000e+00 +Bischofite -6.28 -1.68 4.59 0.000e+00 0 0.000e+00 +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 2.489e-05 +Calcite 0.00 -8.50 -8.50 2.997e-04 3.262e-04 2.648e-05 +Carnallite -8.02 -3.60 4.42 0.000e+00 0 0.000e+00 +Epsomite -2.25 -4.10 -1.85 0.000e+00 0 0.000e+00 +Glauberite -2.03 -7.38 -5.35 0.000e+00 0 0.000e+00 +Gypsum -0.17 -4.77 -4.60 0.000e+00 0 0.000e+00 +Halite -1.71 -0.13 1.58 0.000e+00 0 0.000e+00 +Hexahydrite -2.51 -4.08 -1.57 0.000e+00 0 0.000e+00 +Kieserite -3.70 -3.97 -0.27 0.000e+00 0 0.000e+00 +Polyhalite -5.94 -19.68 -13.74 0.000e+00 0 0.000e+00 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.123e-03 4.401e-04 + C 4.931e-04 1.022e-04 + Ca 2.660e-02 5.515e-03 + Cl 1.414e+00 2.930e-01 + K 2.393e-02 4.960e-03 + Mg 1.354e-01 2.807e-02 + Na 1.227e+00 2.544e-01 + S 7.367e-02 1.527e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.663 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 109691 + Density (g/cm³) = 1.06016 + Volume (L) = 0.21331 + Activity of water = 0.952 + Ionic strength (mol/kgw) = 1.805e+00 + Mass of water (kg) = 2.073e-01 + Total alkalinity (eq/kg) = 5.197e-04 + Total CO2 (mol/kg) = 4.931e-04 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.359e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.36 + Iterations = 9 + Gamma iterations = 3 + Osmotic coefficient = 0.94910 + Density of water = 0.99704 + Total H = 2.301313e+01 + Total O = 1.156791e+01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.110e-06 4.428e-07 -5.955 -6.354 -0.399 -0.90 + H+ 2.030e-08 2.175e-08 -7.692 -7.663 0.030 0.00 + H2O 5.551e+01 9.516e-01 1.744 -0.022 0.000 18.07 +Br 2.123e-03 + Br- 2.123e-03 1.333e-03 -2.673 -2.875 -0.202 25.61 +C(4) 4.931e-04 + HCO3- 4.540e-04 2.145e-04 -3.343 -3.669 -0.326 28.97 + MgCO3 1.611e-05 1.611e-05 -4.793 -4.793 0.000 -17.09 + CO3-2 1.473e-05 4.515e-07 -4.832 -6.345 -1.514 2.21 + CO2 8.248e-06 1.076e-05 -5.084 -4.968 0.115 34.43 +Ca 2.660e-02 + Ca+2 2.660e-02 6.981e-03 -1.575 -2.156 -0.581 -16.03 +Cl 1.414e+00 + Cl- 1.414e+00 8.154e-01 0.150 -0.089 -0.239 19.23 +K 2.393e-02 + K+ 2.393e-02 1.486e-02 -1.621 -1.828 -0.207 10.24 +Mg 1.354e-01 + Mg+2 1.354e-01 4.210e-02 -0.868 -1.376 -0.507 -19.72 + MgCO3 1.611e-05 1.611e-05 -4.793 -4.793 0.000 -17.09 + MgOH+ 2.953e-06 2.859e-06 -5.530 -5.544 -0.014 (0) +Na 1.227e+00 + Na+ 1.227e+00 9.140e-01 0.089 -0.039 -0.128 0.06 +S(6) 7.367e-02 + SO4-2 7.367e-02 2.673e-03 -1.133 -2.573 -1.440 20.94 + HSO4- 9.655e-09 5.538e-09 -8.015 -8.257 -0.241 41.36 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Anhydrite -0.48 -4.73 -4.25 CaSO4 + Aragonite -0.28 -8.50 -8.22 CaCO3 + Arcanite -4.35 -6.23 -1.88 K2SO4 + Artinite -3.20 16.46 19.66 Mg2CO3(OH)2:3H2O + Bischofite -6.28 -1.68 4.59 MgCl2:6H2O + Bloedite -4.34 -6.69 -2.35 Na2Mg(SO4)2:4H2O + Brucite -3.20 -14.08 -10.88 Mg(OH)2 + Burkeite -10.95 -11.73 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.50 -8.50 CaCO3 + Carnallite -8.02 -3.60 4.42 KMgCl3:6H2O + CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 + Dolomite 0.86 -16.22 -17.08 CaMg(CO3)2 + Epsomite -2.25 -4.10 -1.85 MgSO4:7H2O + Gaylussite -5.61 -15.03 -9.42 CaNa2(CO3)2:5H2O + Glaserite -6.87 -10.67 -3.80 NaK3(SO4)2 + Glauberite -2.03 -7.38 -5.35 Na2Ca(SO4)2 + Goergeyite -0.53 -29.90 -29.37 K2Ca5(SO4)6H2O + Gypsum -0.17 -4.77 -4.60 CaSO4:2H2O + H2O(g) -1.52 -0.02 1.50 H2O + Halite -1.71 -0.13 1.58 NaCl + Hexahydrite -2.51 -4.08 -1.57 MgSO4:6H2O + Huntite -0.55 9.69 10.24 CaMg3(CO3)4 + Kainite -5.74 -5.93 -0.19 KMgClSO4:3H2O + Kalicinite -5.90 -15.84 -9.94 KHCO3 + Kieserite -3.70 -3.97 -0.27 MgSO4:H2O + Labile_S -4.40 -10.07 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -3.15 -4.04 -0.89 MgSO4:4H2O + Leonite -6.28 -10.26 -3.98 K2Mg(SO4)2:4H2O + Magnesite 0.11 -7.72 -7.83 MgCO3 + MgCl2_2H2O -16.15 -1.60 14.56 MgCl2:2H2O + MgCl2_4H2O -8.62 -1.64 6.98 MgCl2:4H2O + Mirabilite -1.63 -2.87 -1.24 Na2SO4:10H2O + Misenite -67.80 -78.61 -10.81 K8H6(SO4)7 + Nahcolite -3.30 -14.05 -10.74 NaHCO3 + Natron -5.81 -6.64 -0.82 Na2CO3:10H2O + Nesquehonite -2.62 -7.79 -5.17 MgCO3:3H2O + Pentahydrite -2.77 -4.06 -1.28 MgSO4:5H2O + Pirssonite -5.73 -14.97 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -5.94 -19.68 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.67 -14.86 -5.19 Ca(OH)2 + Schoenite -5.98 -10.31 -4.33 K2Mg(SO4)2:6H2O + Sylvite -2.82 -1.92 0.90 KCl + Syngenite -4.55 -10.98 -6.43 K2Ca(SO4)2:H2O + Thenardite -2.35 -2.65 -0.30 Na2SO4 + Trona -9.13 -20.51 -11.38 Na3H(CO3)2:2H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 5. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 4.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.28 -4.53 -4.25 0.000e+00 0 0.000e+00 +Bischofite -5.64 -1.05 4.59 0.000e+00 0 0.000e+00 +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 2.132e-05 +Calcite 0.00 -8.50 -8.50 3.262e-04 3.484e-04 2.220e-05 +Carnallite -7.02 -2.60 4.42 0.000e+00 0 0.000e+00 +Epsomite -2.04 -3.89 -1.85 0.000e+00 0 0.000e+00 +Glauberite -1.42 -6.77 -5.35 0.000e+00 0 0.000e+00 +Gypsum 0.00 -4.60 -4.60 0.000e+00 8.380e-04 8.380e-04 +Halite -1.30 0.28 1.58 0.000e+00 0 0.000e+00 +Hexahydrite -2.29 -3.85 -1.57 0.000e+00 0 0.000e+00 +Kieserite -3.41 -3.68 -0.27 0.000e+00 0 0.000e+00 +Polyhalite -4.92 -18.67 -13.74 0.000e+00 0 0.000e+00 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 3.255e-03 4.401e-04 + C 4.341e-04 5.869e-05 + Ca 3.443e-02 4.655e-03 + Cl 2.167e+00 2.930e-01 + K 3.668e-02 4.960e-03 + Mg 2.076e-01 2.807e-02 + Na 1.881e+00 2.544e-01 + S 1.067e-01 1.443e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.547 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 146607 + Density (g/cm³) = 1.09019 + Volume (L) = 0.14120 + Activity of water = 0.923 + Ionic strength (mol/kgw) = 2.742e+00 + Mass of water (kg) = 1.352e-01 + Total alkalinity (eq/kg) = 4.684e-04 + Total CO2 (mol/kg) = 4.341e-04 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.359e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.36 + Iterations = 11 + Gamma iterations = 4 + Osmotic coefficient = 1.00553 + Density of water = 0.99704 + Total H = 1.500978e+01 + Total O = 7.562772e+00 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 9.606e-07 3.290e-07 -6.017 -6.483 -0.465 0.41 + H+ 1.960e-08 2.839e-08 -7.708 -7.547 0.161 0.00 + H2O 5.551e+01 9.228e-01 1.744 -0.035 0.000 18.07 +Br 3.255e-03 + Br- 3.255e-03 2.105e-03 -2.487 -2.677 -0.189 25.81 +C(4) 4.341e-04 + HCO3- 3.915e-04 1.593e-04 -3.407 -3.798 -0.390 30.81 + MgCO3 2.054e-05 2.054e-05 -4.687 -4.687 0.000 -17.09 + CO3-2 1.483e-05 2.570e-07 -4.829 -6.590 -1.761 3.92 + CO2 7.188e-06 1.076e-05 -5.143 -4.968 0.175 34.43 +Ca 3.443e-02 + Ca+2 3.443e-02 1.226e-02 -1.463 -1.911 -0.448 -15.60 +Cl 2.167e+00 + Cl- 2.167e+00 1.234e+00 0.336 0.091 -0.245 19.49 +K 3.668e-02 + K+ 3.668e-02 2.314e-02 -1.436 -1.636 -0.200 10.68 +Mg 2.076e-01 + Mg+2 2.076e-01 9.429e-02 -0.683 -1.026 -0.343 -19.25 + MgCO3 2.054e-05 2.054e-05 -4.687 -4.687 0.000 -17.09 + MgOH+ 5.220e-06 4.758e-06 -5.282 -5.323 -0.040 (0) +Na 1.881e+00 + Na+ 1.881e+00 1.553e+00 0.274 0.191 -0.083 0.40 +S(6) 1.067e-01 + SO4-2 1.067e-01 2.403e-03 -0.972 -2.619 -1.648 22.47 + HSO4- 1.199e-08 6.498e-09 -7.921 -8.187 -0.266 41.57 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Anhydrite -0.28 -4.53 -4.25 CaSO4 + Aragonite -0.28 -8.50 -8.22 CaCO3 + Arcanite -4.01 -5.89 -1.88 K2SO4 + Artinite -3.04 16.62 19.66 Mg2CO3(OH)2:3H2O + Bischofite -5.64 -1.05 4.59 MgCl2:6H2O + Bloedite -3.67 -6.02 -2.35 Na2Mg(SO4)2:4H2O + Brucite -3.11 -13.99 -10.88 Mg(OH)2 + Burkeite -9.91 -10.68 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.50 -8.50 CaCO3 + Carnallite -7.02 -2.60 4.42 KMgCl3:6H2O + CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 + Dolomite 0.97 -16.12 -17.08 CaMg(CO3)2 + Epsomite -2.04 -3.89 -1.85 MgSO4:7H2O + Gaylussite -5.46 -14.88 -9.42 CaNa2(CO3)2:5H2O + Glaserite -6.15 -9.95 -3.80 NaK3(SO4)2 + Glauberite -1.42 -6.77 -5.35 Na2Ca(SO4)2 + Goergeyite 0.79 -28.58 -29.37 K2Ca5(SO4)6H2O + Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O + H2O(g) -1.54 -0.03 1.50 H2O + Halite -1.30 0.28 1.58 NaCl + Hexahydrite -2.29 -3.85 -1.57 MgSO4:6H2O + Huntite -0.23 10.01 10.24 CaMg3(CO3)4 + Kainite -5.10 -5.29 -0.19 KMgClSO4:3H2O + Kalicinite -5.83 -15.77 -9.94 KHCO3 + Kieserite -3.41 -3.68 -0.27 MgSO4:H2O + Labile_S -3.40 -9.07 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -2.90 -3.78 -0.89 MgSO4:4H2O + Leonite -5.70 -9.68 -3.98 K2Mg(SO4)2:4H2O + Magnesite 0.22 -7.62 -7.83 MgCO3 + MgCl2_2H2O -15.47 -0.91 14.56 MgCl2:2H2O + MgCl2_4H2O -7.96 -0.98 6.98 MgCl2:4H2O + Mirabilite -1.35 -2.59 -1.24 Na2SO4:10H2O + Misenite -65.90 -76.70 -10.81 K8H6(SO4)7 + Nahcolite -3.20 -13.95 -10.74 NaHCO3 + Natron -5.73 -6.56 -0.82 Na2CO3:10H2O + Nesquehonite -2.55 -7.72 -5.17 MgCO3:3H2O + Pentahydrite -2.53 -3.82 -1.28 MgSO4:5H2O + Pirssonite -5.54 -14.78 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -4.92 -18.67 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.69 -14.88 -5.19 Ca(OH)2 + Schoenite -5.42 -9.74 -4.33 K2Mg(SO4)2:6H2O + Sylvite -2.45 -1.54 0.90 KCl + Syngenite -4.03 -10.46 -6.43 K2Ca(SO4)2:H2O + Thenardite -1.94 -2.24 -0.30 Na2SO4 + Trona -8.84 -20.22 -11.38 Na3H(CO3)2:2H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 6. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.27 -4.52 -4.25 0.000e+00 0 0.000e+00 +Bischofite -5.41 -0.82 4.59 0.000e+00 0 0.000e+00 +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 3.819e-06 +Calcite 0.00 -8.50 -8.50 3.484e-04 3.518e-04 3.409e-06 +Carnallite -6.65 -2.23 4.42 0.000e+00 0 0.000e+00 +Epsomite -1.97 -3.82 -1.85 0.000e+00 0 0.000e+00 +Glauberite -1.27 -6.62 -5.35 0.000e+00 0 0.000e+00 +Gypsum 0.00 -4.60 -4.60 8.380e-04 1.653e-03 8.149e-04 +Halite -1.15 0.43 1.58 0.000e+00 0 0.000e+00 +Hexahydrite -2.21 -3.78 -1.57 0.000e+00 0 0.000e+00 +Kieserite -3.31 -3.58 -0.27 0.000e+00 0 0.000e+00 +Polyhalite -4.70 -18.44 -13.74 0.000e+00 0 0.000e+00 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 3.757e-03 4.401e-04 + C 4.392e-04 5.146e-05 + Ca 3.275e-02 3.836e-03 + Cl 2.501e+00 2.930e-01 + K 4.233e-02 4.960e-03 + Mg 2.396e-01 2.807e-02 + Na 2.171e+00 2.544e-01 + S 1.162e-01 1.362e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.526 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 160317 + Density (g/cm³) = 1.10238 + Volume (L) = 0.12317 + Activity of water = 0.909 + Ionic strength (mol/kgw) = 3.136e+00 + Mass of water (kg) = 1.172e-01 + Total alkalinity (eq/kg) = 4.824e-04 + Total CO2 (mol/kg) = 4.392e-04 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.359e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.37 + Iterations = 8 + Gamma iterations = 3 + Osmotic coefficient = 1.03331 + Density of water = 0.99704 + Total H = 1.300652e+01 + Total O = 6.557864e+00 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 9.486e-07 3.087e-07 -6.023 -6.510 -0.488 0.95 + H+ 1.785e-08 2.982e-08 -7.748 -7.526 0.223 0.00 + H2O 5.551e+01 9.093e-01 1.744 -0.041 0.000 18.07 +Br 3.757e-03 + Br- 3.757e-03 2.478e-03 -2.425 -2.606 -0.181 25.87 +C(4) 4.392e-04 + HCO3- 3.905e-04 1.495e-04 -3.408 -3.825 -0.417 31.57 + MgCO3 2.576e-05 2.576e-05 -4.589 -4.589 0.000 -17.09 + CO3-2 1.617e-05 2.296e-07 -4.791 -6.639 -1.848 4.58 + CO2 6.781e-06 1.076e-05 -5.169 -4.968 0.201 34.43 +Ca 3.275e-02 + Ca+2 3.275e-02 1.373e-02 -1.485 -1.862 -0.378 -15.43 +Cl 2.501e+00 + Cl- 2.501e+00 1.427e+00 0.398 0.154 -0.244 19.58 +K 4.233e-02 + K+ 4.233e-02 2.714e-02 -1.373 -1.566 -0.193 10.86 +Mg 2.396e-01 + Mg+2 2.396e-01 1.324e-01 -0.621 -0.878 -0.258 -19.06 + MgCO3 2.576e-05 2.576e-05 -4.589 -4.589 0.000 -17.09 + MgOH+ 7.060e-06 6.268e-06 -5.151 -5.203 -0.052 (0) +Na 2.171e+00 + Na+ 2.171e+00 1.894e+00 0.337 0.277 -0.059 0.52 +S(6) 1.162e-01 + SO4-2 1.162e-01 2.210e-03 -0.935 -2.656 -1.721 23.03 + HSO4- 1.183e-08 6.278e-09 -7.927 -8.202 -0.275 41.65 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Anhydrite -0.27 -4.52 -4.25 CaSO4 + Aragonite -0.28 -8.50 -8.22 CaCO3 + Arcanite -3.91 -5.79 -1.88 K2SO4 + Artinite -2.87 16.79 19.66 Mg2CO3(OH)2:3H2O + Bischofite -5.41 -0.82 4.59 MgCl2:6H2O + Bloedite -3.45 -5.80 -2.35 Na2Mg(SO4)2:4H2O + Brucite -3.02 -13.90 -10.88 Mg(OH)2 + Burkeite -9.51 -10.29 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.50 -8.50 CaCO3 + Carnallite -6.65 -2.23 4.42 KMgCl3:6H2O + CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 + Dolomite 1.06 -16.02 -17.08 CaMg(CO3)2 + Epsomite -1.97 -3.82 -1.85 MgSO4:7H2O + Gaylussite -5.37 -14.79 -9.42 CaNa2(CO3)2:5H2O + Glaserite -5.93 -9.73 -3.80 NaK3(SO4)2 + Glauberite -1.27 -6.62 -5.35 Na2Ca(SO4)2 + Goergeyite 0.95 -28.42 -29.37 K2Ca5(SO4)6H2O + Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O + H2O(g) -1.54 -0.04 1.50 H2O + Halite -1.15 0.43 1.58 NaCl + Hexahydrite -2.21 -3.78 -1.57 MgSO4:6H2O + Huntite 0.06 10.30 10.24 CaMg3(CO3)4 + Kainite -4.88 -5.07 -0.19 KMgClSO4:3H2O + Kalicinite -5.79 -15.73 -9.94 KHCO3 + Kieserite -3.31 -3.58 -0.27 MgSO4:H2O + Labile_S -3.13 -8.80 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -2.81 -3.70 -0.89 MgSO4:4H2O + Leonite -5.51 -9.49 -3.98 K2Mg(SO4)2:4H2O + Magnesite 0.32 -7.52 -7.83 MgCO3 + MgCl2_2H2O -15.21 -0.65 14.56 MgCl2:2H2O + MgCl2_4H2O -7.71 -0.73 6.98 MgCl2:4H2O + Mirabilite -1.27 -2.51 -1.24 Na2SO4:10H2O + Misenite -65.47 -76.27 -10.81 K8H6(SO4)7 + Nahcolite -3.15 -13.89 -10.74 NaHCO3 + Natron -5.67 -6.50 -0.82 Na2CO3:10H2O + Nesquehonite -2.47 -7.64 -5.17 MgCO3:3H2O + Pentahydrite -2.46 -3.74 -1.28 MgSO4:5H2O + Pirssonite -5.43 -14.67 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -4.70 -18.44 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.69 -14.88 -5.19 Ca(OH)2 + Schoenite -5.24 -9.57 -4.33 K2Mg(SO4)2:6H2O + Sylvite -2.31 -1.41 0.90 KCl + Syngenite -3.92 -10.35 -6.43 K2Ca(SO4)2:H2O + Thenardite -1.80 -2.10 -0.30 Na2SO4 + Trona -8.67 -20.05 -11.38 Na3H(CO3)2:2H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 7. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.25 -4.50 -4.25 0.000e+00 0 0.000e+00 +Bischofite -5.12 -0.52 4.59 0.000e+00 0 0.000e+00 +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 3.889e-06 +Calcite 0.00 -8.50 -8.50 3.518e-04 3.550e-04 3.195e-06 +Carnallite -6.20 -1.78 4.42 0.000e+00 0 0.000e+00 +Epsomite -1.89 -3.74 -1.85 0.000e+00 0 0.000e+00 +Glauberite -1.08 -6.43 -5.35 0.000e+00 0 0.000e+00 +Gypsum 0.00 -4.60 -4.60 1.653e-03 2.515e-03 8.620e-04 +Halite -0.97 0.62 1.58 0.000e+00 0 0.000e+00 +Hexahydrite -2.12 -3.69 -1.57 0.000e+00 0 0.000e+00 +Kieserite -3.17 -3.43 -0.27 0.000e+00 0 0.000e+00 +Polyhalite -4.40 -18.15 -13.74 0.000e+00 0 0.000e+00 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 4.440e-03 4.401e-04 + C 4.478e-04 4.438e-05 + Ca 2.998e-02 2.971e-03 + Cl 2.957e+00 2.930e-01 + K 5.004e-02 4.960e-03 + Mg 2.832e-01 2.807e-02 + Na 2.566e+00 2.544e-01 + S 1.287e-01 1.276e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.498 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 177034 + Density (g/cm³) = 1.11851 + Volume (L) = 0.10515 + Activity of water = 0.890 + Ionic strength (mol/kgw) = 3.673e+00 + Mass of water (kg) = 9.912e-02 + Total alkalinity (eq/kg) = 5.057e-04 + Total CO2 (mol/kg) = 4.478e-04 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.359e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.37 + Iterations = 8 + Gamma iterations = 3 + Osmotic coefficient = 1.07288 + Density of water = 0.99704 + Total H = 1.100307e+01 + Total O = 5.552675e+00 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 9.297e-07 2.836e-07 -6.032 -6.547 -0.516 1.67 + H+ 1.558e-08 3.177e-08 -7.808 -7.498 0.310 0.00 + H2O 5.551e+01 8.902e-01 1.744 -0.051 0.000 18.07 +Br 4.440e-03 + Br- 4.440e-03 3.024e-03 -2.353 -2.519 -0.167 25.96 +C(4) 4.478e-04 + HCO3- 3.888e-04 1.373e-04 -3.410 -3.862 -0.452 32.59 + MgCO3 3.493e-05 3.493e-05 -4.457 -4.457 0.000 -17.09 + CO3-2 1.781e-05 1.979e-07 -4.749 -6.704 -1.954 5.43 + CO2 6.266e-06 1.076e-05 -5.203 -4.968 0.235 34.43 +Ca 2.998e-02 + Ca+2 2.998e-02 1.593e-02 -1.523 -1.798 -0.275 -15.20 +Cl 2.957e+00 + Cl- 2.957e+00 1.698e+00 0.471 0.230 -0.241 19.69 +K 5.004e-02 + K+ 5.004e-02 3.298e-02 -1.301 -1.482 -0.181 11.10 +Mg 2.832e-01 + Mg+2 2.832e-01 2.083e-01 -0.548 -0.681 -0.133 -18.81 + MgCO3 3.493e-05 3.493e-05 -4.457 -4.457 0.000 -17.09 + MgOH+ 1.061e-05 9.058e-06 -4.974 -5.043 -0.069 (0) +Na 2.566e+00 + Na+ 2.566e+00 2.428e+00 0.409 0.385 -0.024 0.68 +S(6) 1.287e-01 + SO4-2 1.287e-01 1.988e-03 -0.890 -2.702 -1.811 23.74 + HSO4- 1.165e-08 6.018e-09 -7.934 -8.221 -0.287 41.74 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Anhydrite -0.25 -4.50 -4.25 CaSO4 + Aragonite -0.28 -8.50 -8.22 CaCO3 + Arcanite -3.79 -5.67 -1.88 K2SO4 + Artinite -2.64 17.02 19.66 Mg2CO3(OH)2:3H2O + Bischofite -5.12 -0.52 4.59 MgCl2:6H2O + Bloedite -3.17 -5.52 -2.35 Na2Mg(SO4)2:4H2O + Brucite -2.90 -13.78 -10.88 Mg(OH)2 + Burkeite -9.02 -9.80 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.50 -8.50 CaCO3 + Carnallite -6.20 -1.78 4.42 KMgCl3:6H2O + CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 + Dolomite 1.20 -15.89 -17.08 CaMg(CO3)2 + Epsomite -1.89 -3.74 -1.85 MgSO4:7H2O + Gaylussite -5.27 -14.69 -9.42 CaNa2(CO3)2:5H2O + Glaserite -5.66 -9.46 -3.80 NaK3(SO4)2 + Glauberite -1.08 -6.43 -5.35 Na2Ca(SO4)2 + Goergeyite 1.16 -28.21 -29.37 K2Ca5(SO4)6H2O + Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O + H2O(g) -1.55 -0.05 1.50 H2O + Halite -0.97 0.62 1.58 NaCl + Hexahydrite -2.12 -3.69 -1.57 MgSO4:6H2O + Huntite 0.46 10.70 10.24 CaMg3(CO3)4 + Kainite -4.59 -4.79 -0.19 KMgClSO4:3H2O + Kalicinite -5.74 -15.68 -9.94 KHCO3 + Kieserite -3.17 -3.43 -0.27 MgSO4:H2O + Labile_S -2.79 -8.46 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -2.70 -3.59 -0.89 MgSO4:4H2O + Leonite -5.27 -9.25 -3.98 K2Mg(SO4)2:4H2O + Magnesite 0.45 -7.38 -7.83 MgCO3 + MgCl2_2H2O -14.88 -0.32 14.56 MgCl2:2H2O + MgCl2_4H2O -7.40 -0.42 6.98 MgCl2:4H2O + Mirabilite -1.20 -2.44 -1.24 Na2SO4:10H2O + Misenite -64.95 -75.75 -10.81 K8H6(SO4)7 + Nahcolite -3.07 -13.82 -10.74 NaHCO3 + Natron -5.61 -6.44 -0.82 Na2CO3:10H2O + Nesquehonite -2.37 -7.54 -5.17 MgCO3:3H2O + Pentahydrite -2.35 -3.64 -1.28 MgSO4:5H2O + Pirssonite -5.30 -14.54 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -4.40 -18.15 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.70 -14.89 -5.19 Ca(OH)2 + Schoenite -5.02 -9.35 -4.33 K2Mg(SO4)2:6H2O + Sylvite -2.15 -1.25 0.90 KCl + Syngenite -3.79 -10.22 -6.43 K2Ca(SO4)2:H2O + Thenardite -1.63 -1.93 -0.30 Na2SO4 + Trona -8.47 -19.85 -11.38 Na3H(CO3)2:2H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 8. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.22 -4.47 -4.25 0.000e+00 0 0.000e+00 +Bischofite -4.74 -0.14 4.59 0.000e+00 0 0.000e+00 +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 4.009e-06 +Calcite 0.00 -8.50 -8.50 3.550e-04 3.576e-04 2.597e-06 +Carnallite -5.62 -1.19 4.42 0.000e+00 0 0.000e+00 +Epsomite -1.77 -3.62 -1.85 0.000e+00 0 0.000e+00 +Glauberite -0.83 -6.18 -5.35 0.000e+00 0 0.000e+00 +Gypsum 0.00 -4.60 -4.60 2.515e-03 3.410e-03 8.953e-04 +Halite -0.73 0.85 1.58 0.000e+00 0 0.000e+00 +Hexahydrite -1.99 -3.55 -1.57 0.000e+00 0 0.000e+00 +Kieserite -2.96 -3.23 -0.27 0.000e+00 0 0.000e+00 +Polyhalite -4.00 -17.74 -13.74 0.000e+00 0 0.000e+00 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 5.429e-03 4.401e-04 + C 4.660e-04 3.777e-05 + Ca 2.558e-02 2.073e-03 + Cl 3.615e+00 2.930e-01 + K 6.118e-02 4.960e-03 + Mg 3.463e-01 2.807e-02 + Na 3.138e+00 2.544e-01 + S 1.463e-01 1.186e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.460 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 197772 + Density (g/cm³) = 1.14090 + Volume (L) = 0.08716 + Activity of water = 0.861 + Ionic strength (mol/kgw) = 4.446e+00 + Mass of water (kg) = 8.107e-02 + Total alkalinity (eq/kg) = 5.543e-04 + Total CO2 (mol/kg) = 4.660e-04 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.359e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.37 + Iterations = 9 + Gamma iterations = 4 + Osmotic coefficient = 1.13296 + Density of water = 0.99704 + Total H = 8.999493e+00 + Total O = 4.547287e+00 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 9.003e-07 2.516e-07 -6.046 -6.599 -0.554 2.70 + H+ 1.261e-08 3.463e-08 -7.899 -7.460 0.439 0.00 + H2O 5.551e+01 8.609e-01 1.744 -0.065 0.000 18.07 +Br 5.429e-03 + Br- 5.429e-03 3.898e-03 -2.265 -2.409 -0.144 26.06 +C(4) 4.660e-04 + HCO3- 3.864e-04 1.218e-04 -3.413 -3.914 -0.501 34.06 + MgCO3 5.416e-05 5.416e-05 -4.266 -4.266 0.000 -17.09 + CO3-2 1.983e-05 1.611e-07 -4.703 -6.793 -2.090 6.59 + CO2 5.592e-06 1.076e-05 -5.252 -4.968 0.284 34.43 +Ca 2.558e-02 + Ca+2 2.558e-02 1.957e-02 -1.592 -1.708 -0.116 -14.89 +Cl 3.615e+00 + Cl- 3.615e+00 2.110e+00 0.558 0.324 -0.234 19.84 +K 6.118e-02 + K+ 6.118e-02 4.233e-02 -1.213 -1.373 -0.160 11.44 +Mg 3.463e-01 + Mg+2 3.462e-01 3.968e-01 -0.461 -0.401 0.059 -18.46 + MgCO3 5.416e-05 5.416e-05 -4.266 -4.266 0.000 -17.09 + MgOH+ 1.903e-05 1.531e-05 -4.721 -4.815 -0.094 (0) +Na 3.138e+00 + Na+ 3.138e+00 3.377e+00 0.497 0.529 0.032 0.88 +S(6) 1.463e-01 + SO4-2 1.463e-01 1.730e-03 -0.835 -2.762 -1.927 24.68 + HSO4- 1.148e-08 5.708e-09 -7.940 -8.243 -0.303 41.85 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Anhydrite -0.22 -4.47 -4.25 CaSO4 + Aragonite -0.28 -8.50 -8.22 CaCO3 + Arcanite -3.63 -5.51 -1.88 K2SO4 + Artinite -2.32 17.34 19.66 Mg2CO3(OH)2:3H2O + Bischofite -4.74 -0.14 4.59 MgCl2:6H2O + Bloedite -2.78 -5.13 -2.35 Na2Mg(SO4)2:4H2O + Brucite -2.72 -13.60 -10.88 Mg(OH)2 + Burkeite -8.37 -9.15 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.50 -8.50 CaCO3 + Carnallite -5.62 -1.19 4.42 KMgCl3:6H2O + CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 + Dolomite 1.39 -15.70 -17.08 CaMg(CO3)2 + Epsomite -1.77 -3.62 -1.85 MgSO4:7H2O + Gaylussite -5.14 -14.56 -9.42 CaNa2(CO3)2:5H2O + Glaserite -5.31 -9.12 -3.80 NaK3(SO4)2 + Glauberite -0.83 -6.18 -5.35 Na2Ca(SO4)2 + Goergeyite 1.44 -27.93 -29.37 K2Ca5(SO4)6H2O + Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O + H2O(g) -1.57 -0.07 1.50 H2O + Halite -0.73 0.85 1.58 NaCl + Hexahydrite -1.99 -3.55 -1.57 MgSO4:6H2O + Huntite 1.03 11.27 10.24 CaMg3(CO3)4 + Kainite -4.21 -4.41 -0.19 KMgClSO4:3H2O + Kalicinite -5.69 -15.63 -9.94 KHCO3 + Kieserite -2.96 -3.23 -0.27 MgSO4:H2O + Labile_S -2.34 -8.01 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -2.54 -3.42 -0.89 MgSO4:4H2O + Leonite -4.95 -8.93 -3.98 K2Mg(SO4)2:4H2O + Magnesite 0.64 -7.19 -7.83 MgCO3 + MgCl2_2H2O -14.44 0.12 14.56 MgCl2:2H2O + MgCl2_4H2O -6.99 -0.01 6.98 MgCl2:4H2O + Mirabilite -1.12 -2.36 -1.24 Na2SO4:10H2O + Misenite -64.28 -75.08 -10.81 K8H6(SO4)7 + Nahcolite -2.98 -13.72 -10.74 NaHCO3 + Natron -5.56 -6.39 -0.82 Na2CO3:10H2O + Nesquehonite -2.22 -7.39 -5.17 MgCO3:3H2O + Pentahydrite -2.20 -3.49 -1.28 MgSO4:5H2O + Pirssonite -5.13 -14.37 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -4.00 -17.74 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.72 -14.91 -5.19 Ca(OH)2 + Schoenite -4.73 -9.06 -4.33 K2Mg(SO4)2:6H2O + Sylvite -1.95 -1.05 0.90 KCl + Syngenite -3.61 -10.04 -6.43 K2Ca(SO4)2:H2O + Thenardite -1.40 -1.70 -0.30 Na2SO4 + Trona -8.21 -19.59 -11.38 Na3H(CO3)2:2H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 9. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.17 -4.42 -4.25 0.000e+00 0 0.000e+00 +Bischofite -4.20 0.39 4.59 0.000e+00 0 0.000e+00 +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 4.405e-06 +Calcite 0.00 -8.50 -8.50 3.576e-04 3.582e-04 5.822e-07 +Carnallite -4.81 -0.39 4.42 0.000e+00 0 0.000e+00 +Epsomite -1.60 -3.45 -1.85 0.000e+00 0 0.000e+00 +Glauberite -0.44 -5.79 -5.35 0.000e+00 0 0.000e+00 +Gypsum 0.00 -4.60 -4.60 3.410e-03 4.289e-03 8.786e-04 +Halite -0.40 1.19 1.58 0.000e+00 0 0.000e+00 +Hexahydrite -1.79 -3.35 -1.57 0.000e+00 0 0.000e+00 +Kieserite -2.63 -2.90 -0.27 0.000e+00 0 0.000e+00 +Polyhalite -3.38 -17.12 -13.74 0.000e+00 0 0.000e+00 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 6.984e-03 4.401e-04 + C 5.203e-04 3.279e-05 + Ca 1.895e-02 1.194e-03 + Cl 4.650e+00 2.930e-01 + K 7.870e-02 4.960e-03 + Mg 4.454e-01 2.807e-02 + Na 4.036e+00 2.544e-01 + S 1.743e-01 1.098e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.406 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 223801 + Density (g/cm³) = 1.17419 + Volume (L) = 0.06922 + Activity of water = 0.811 + Ionic strength (mol/kgw) = 5.663e+00 + Mass of water (kg) = 6.302e-02 + Total alkalinity (eq/kg) = 6.945e-04 + Total CO2 (mol/kg) = 5.203e-04 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.359e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.37 + Iterations = 11 + Gamma iterations = 4 + Osmotic coefficient = 1.23315 + Density of water = 0.99704 + Total H = 6.995978e+00 + Total O = 3.542005e+00 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 8.525e-07 2.092e-07 -6.069 -6.679 -0.610 4.28 + H+ 8.812e-09 3.925e-08 -8.055 -7.406 0.649 0.00 + H2O 5.551e+01 8.113e-01 1.744 -0.091 0.000 18.07 +Br 6.984e-03 + Br- 6.984e-03 5.510e-03 -2.156 -2.259 -0.103 26.19 +C(4) 5.203e-04 + HCO3- 3.848e-04 1.013e-04 -3.415 -3.994 -0.580 36.32 + MgCO3 1.086e-04 1.086e-04 -3.964 -3.964 0.000 -17.09 + CO3-2 2.217e-05 1.182e-07 -4.654 -6.927 -2.273 8.30 + CO2 4.677e-06 1.076e-05 -5.330 -4.968 0.362 34.43 +Ca 1.895e-02 + Ca+2 1.895e-02 2.666e-02 -1.722 -1.574 0.148 -14.41 +Cl 4.650e+00 + Cl- 4.650e+00 2.815e+00 0.667 0.450 -0.218 20.04 +K 7.870e-02 + K+ 7.870e-02 5.966e-02 -1.104 -1.224 -0.120 11.98 +Mg 4.454e-01 + Mg+2 4.453e-01 1.084e+00 -0.351 0.035 0.386 -17.92 + MgCO3 1.086e-04 1.086e-04 -3.964 -3.964 0.000 -17.09 + MgOH+ 4.732e-05 3.479e-05 -4.325 -4.459 -0.134 (0) +Na 4.036e+00 + Na+ 4.036e+00 5.442e+00 0.606 0.736 0.130 1.18 +S(6) 1.743e-01 + SO4-2 1.743e-01 1.429e-03 -0.759 -2.845 -2.086 25.99 + HSO4- 1.142e-08 5.345e-09 -7.942 -8.272 -0.330 42.00 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Anhydrite -0.17 -4.42 -4.25 CaSO4 + Aragonite -0.28 -8.50 -8.22 CaCO3 + Arcanite -3.41 -5.29 -1.88 K2SO4 + Artinite -1.82 17.84 19.66 Mg2CO3(OH)2:3H2O + Bischofite -4.20 0.39 4.59 MgCl2:6H2O + Bloedite -2.20 -4.55 -2.35 Na2Mg(SO4)2:4H2O + Brucite -2.44 -13.32 -10.88 Mg(OH)2 + Burkeite -7.43 -8.20 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.50 -8.50 CaCO3 + Carnallite -4.81 -0.39 4.42 KMgCl3:6H2O + CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 + Dolomite 1.69 -15.39 -17.08 CaMg(CO3)2 + Epsomite -1.60 -3.45 -1.85 MgSO4:7H2O + Gaylussite -4.99 -14.41 -9.42 CaNa2(CO3)2:5H2O + Glaserite -4.82 -8.63 -3.80 NaK3(SO4)2 + Glauberite -0.44 -5.79 -5.35 Na2Ca(SO4)2 + Goergeyite 1.89 -27.48 -29.37 K2Ca5(SO4)6H2O + Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O + H2O(g) -1.59 -0.09 1.50 H2O + Halite -0.40 1.19 1.58 NaCl + Hexahydrite -1.79 -3.35 -1.57 MgSO4:6H2O + Huntite 1.94 12.18 10.24 CaMg3(CO3)4 + Kainite -3.66 -3.86 -0.19 KMgClSO4:3H2O + Kalicinite -5.62 -15.56 -9.94 KHCO3 + Kieserite -2.63 -2.90 -0.27 MgSO4:H2O + Labile_S -1.68 -7.35 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -2.29 -3.17 -0.89 MgSO4:4H2O + Leonite -4.49 -8.47 -3.98 K2Mg(SO4)2:4H2O + Magnesite 0.94 -6.89 -7.83 MgCO3 + MgCl2_2H2O -13.80 0.75 14.56 MgCl2:2H2O + MgCl2_4H2O -6.41 0.57 6.98 MgCl2:4H2O + Mirabilite -1.04 -2.28 -1.24 Na2SO4:10H2O + Misenite -63.34 -74.15 -10.81 K8H6(SO4)7 + Nahcolite -2.86 -13.60 -10.74 NaHCO3 + Natron -5.54 -6.36 -0.82 Na2CO3:10H2O + Nesquehonite -2.00 -7.16 -5.17 MgCO3:3H2O + Pentahydrite -1.98 -3.26 -1.28 MgSO4:5H2O + Pirssonite -4.90 -14.14 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -3.38 -17.12 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.74 -14.93 -5.19 Ca(OH)2 + Schoenite -4.32 -8.65 -4.33 K2Mg(SO4)2:6H2O + Sylvite -1.68 -0.77 0.90 KCl + Syngenite -3.37 -9.80 -6.43 K2Ca(SO4)2:H2O + Thenardite -1.07 -1.37 -0.30 Na2SO4 + Trona -7.85 -19.24 -11.38 Na3H(CO3)2:2H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 10. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.09 -4.34 -4.25 0.000e+00 0 0.000e+00 +Bischofite -3.53 1.06 4.59 0.000e+00 0 0.000e+00 +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 6.103e-06 +Calcite -0.00 -8.50 -8.50 3.582e-04 3.549e-04 -3.293e-06 +Carnallite -3.79 0.64 4.42 0.000e+00 0 0.000e+00 +Epsomite -1.40 -3.25 -1.85 0.000e+00 0 0.000e+00 +Glauberite 0.00 -5.35 -5.35 0.000e+00 1.745e-03 1.745e-03 +Gypsum 0.00 -4.60 -4.60 4.289e-03 3.150e-03 -1.139e-03 +Halite 0.00 1.58 1.58 0.000e+00 2.036e-02 2.036e-02 +Hexahydrite -1.55 -3.12 -1.57 0.000e+00 0 0.000e+00 +Kieserite -2.19 -2.46 -0.27 0.000e+00 0 0.000e+00 +Polyhalite -2.55 -16.29 -13.74 0.000e+00 0 0.000e+00 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 9.771e-03 4.401e-04 + C 6.655e-04 2.998e-05 + Ca 1.312e-02 5.911e-04 + Cl 6.054e+00 2.727e-01 + K 1.101e-01 4.960e-03 + Mg 6.232e-01 2.807e-02 + Na 5.117e+00 2.305e-01 + S 1.916e-01 8.631e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.311 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 248441 + Density (g/cm³) = 1.21416 + Volume (L) = 0.05088 + Activity of water = 0.739 + Ionic strength (mol/kgw) = 7.301e+00 + Mass of water (kg) = 4.504e-02 + Total alkalinity (eq/kg) = 1.118e-03 + Total CO2 (mol/kg) = 6.655e-04 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.359e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.40 + Iterations = 15 + Gamma iterations = 5 + Osmotic coefficient = 1.38502 + Density of water = 0.99704 + Total H = 5.000533e+00 + Total O = 2.534874e+00 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 7.704e-07 1.531e-07 -6.113 -6.815 -0.702 6.37 + H+ 5.540e-09 4.885e-08 -8.257 -7.311 0.945 0.00 + H2O 5.551e+01 7.390e-01 1.744 -0.131 0.000 18.07 +Br 9.771e-03 + Br- 9.771e-03 8.918e-03 -2.010 -2.050 -0.040 26.32 +C(4) 6.655e-04 + HCO3- 3.670e-04 7.416e-05 -3.435 -4.130 -0.694 39.34 + MgCO3 2.722e-04 2.722e-04 -3.565 -3.565 0.000 -17.09 + CO3-2 2.255e-05 6.952e-08 -4.647 -7.158 -2.511 10.44 + CO2 3.700e-06 1.076e-05 -5.432 -4.968 0.464 34.43 +Ca 1.312e-02 + Ca+2 1.312e-02 4.534e-02 -1.882 -1.344 0.538 -13.78 +Cl 6.054e+00 + Cl- 6.054e+00 3.896e+00 0.782 0.591 -0.191 20.28 +K 1.101e-01 + K+ 1.101e-01 9.697e-02 -0.958 -1.013 -0.055 12.69 +Mg 6.232e-01 + Mg+2 6.227e-01 4.621e+00 -0.206 0.665 0.870 -17.21 + MgCO3 2.722e-04 2.722e-04 -3.565 -3.565 0.000 -17.09 + MgOH+ 1.605e-04 1.085e-04 -3.794 -3.964 -0.170 (0) +Na 5.117e+00 + Na+ 5.117e+00 9.795e+00 0.709 0.991 0.282 1.53 +S(6) 1.916e-01 + SO4-2 1.916e-01 1.013e-03 -0.718 -2.994 -2.277 27.55 + HSO4- 1.077e-08 4.715e-09 -7.968 -8.327 -0.359 42.17 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Anhydrite -0.09 -4.34 -4.25 CaSO4 + Aragonite -0.28 -8.50 -8.22 CaCO3 + Arcanite -3.14 -5.02 -1.88 K2SO4 + Artinite -1.18 18.48 19.66 Mg2CO3(OH)2:3H2O + Bischofite -3.53 1.06 4.59 MgCl2:6H2O + Bloedite -1.52 -3.87 -2.35 Na2Mg(SO4)2:4H2O + Brucite -2.09 -12.97 -10.88 Mg(OH)2 + Burkeite -6.43 -7.20 -0.77 Na6CO3(SO4)2 + Calcite -0.00 -8.50 -8.50 CaCO3 + Carnallite -3.79 0.64 4.42 KMgCl3:6H2O + CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 + Dolomite 2.09 -14.99 -17.08 CaMg(CO3)2 + Epsomite -1.40 -3.25 -1.85 MgSO4:7H2O + Gaylussite -4.91 -14.33 -9.42 CaNa2(CO3)2:5H2O + Glaserite -4.23 -8.04 -3.80 NaK3(SO4)2 + Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2 + Goergeyite 2.53 -26.84 -29.37 K2Ca5(SO4)6H2O + Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O + H2O(g) -1.63 -0.13 1.50 H2O + Halite 0.00 1.58 1.58 NaCl + Hexahydrite -1.55 -3.12 -1.57 MgSO4:6H2O + Huntite 3.13 13.38 10.24 CaMg3(CO3)4 + Kainite -2.95 -3.15 -0.19 KMgClSO4:3H2O + Kalicinite -5.54 -15.48 -9.94 KHCO3 + Kieserite -2.19 -2.46 -0.27 MgSO4:H2O + Labile_S -0.95 -6.63 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -1.97 -2.85 -0.89 MgSO4:4H2O + Leonite -3.90 -7.88 -3.98 K2Mg(SO4)2:4H2O + Magnesite 1.34 -6.49 -7.83 MgCO3 + MgCl2_2H2O -12.97 1.58 14.56 MgCl2:2H2O + MgCl2_4H2O -5.66 1.32 6.98 MgCl2:4H2O + Mirabilite -1.09 -2.33 -1.24 Na2SO4:10H2O + Misenite -62.13 -72.93 -10.81 K8H6(SO4)7 + Nahcolite -2.74 -13.48 -10.74 NaHCO3 + Natron -5.66 -6.49 -0.82 Na2CO3:10H2O + Nesquehonite -1.72 -6.89 -5.17 MgCO3:3H2O + Pentahydrite -1.70 -2.99 -1.28 MgSO4:5H2O + Pirssonite -4.71 -13.94 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -2.55 -16.29 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.78 -14.97 -5.19 Ca(OH)2 + Schoenite -3.81 -8.14 -4.33 K2Mg(SO4)2:6H2O + Sylvite -1.32 -0.42 0.90 KCl + Syngenite -3.06 -9.49 -6.43 K2Ca(SO4)2:H2O + Thenardite -0.71 -1.01 -0.30 Na2SO4 + Trona -7.53 -18.92 -11.38 Na3H(CO3)2:2H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 11. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.07 -4.33 -4.25 0.000e+00 0 0.000e+00 +Bischofite -3.21 1.38 4.59 0.000e+00 0 0.000e+00 +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 3.194e-06 +Calcite 0.00 -8.50 -8.50 3.549e-04 3.529e-04 -1.955e-06 +Carnallite -3.21 1.21 4.42 0.000e+00 0 0.000e+00 +Epsomite -1.10 -2.95 -1.85 0.000e+00 0 0.000e+00 +Glauberite 0.00 -5.35 -5.35 1.745e-03 3.818e-03 2.073e-03 +Gypsum 0.00 -4.60 -4.60 3.150e-03 1.370e-03 -1.780e-03 +Halite 0.00 1.58 1.58 2.036e-02 1.278e-01 1.074e-01 +Hexahydrite -1.24 -2.81 -1.57 0.000e+00 0 0.000e+00 +Kieserite -1.86 -2.12 -0.27 0.000e+00 0 0.000e+00 +Polyhalite -1.68 -15.43 -13.74 0.000e+00 0 0.000e+00 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 1.624e-02 4.401e-04 + C 1.061e-03 2.874e-05 + Ca 1.108e-02 3.003e-04 + Cl 6.100e+00 1.653e-01 + K 1.831e-01 4.960e-03 + Mg 1.036e+00 2.807e-02 + Na 4.391e+00 1.190e-01 + S 2.312e-01 6.265e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.316 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 235893 + Density (g/cm³) = 1.21994 + Volume (L) = 0.03051 + Activity of water = 0.729 + Ionic strength (mol/kgw) = 7.901e+00 + Mass of water (kg) = 2.709e-02 + Total alkalinity (eq/kg) = 2.003e-03 + Total CO2 (mol/kg) = 1.061e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.359e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.66 + Iterations = 12 + Gamma iterations = 4 + Osmotic coefficient = 1.46458 + Density of water = 0.99704 + Total H = 3.007653e+00 + Total O = 1.528972e+00 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.067e-06 1.529e-07 -5.972 -6.816 -0.844 7.13 + H+ 4.797e-09 4.827e-08 -8.319 -7.316 1.003 0.00 + H2O 5.551e+01 7.292e-01 1.744 -0.137 0.000 18.07 +Br 1.624e-02 + Br- 1.624e-02 1.601e-02 -1.789 -1.796 -0.006 26.36 +C(4) 1.061e-03 + MgCO3 5.839e-04 5.839e-04 -3.234 -3.234 0.000 -17.09 + HCO3- 4.288e-04 7.406e-05 -3.368 -4.130 -0.763 40.43 + CO3-2 4.438e-05 7.026e-08 -4.353 -7.153 -2.801 11.19 + CO2 3.559e-06 1.076e-05 -5.449 -4.968 0.481 34.43 +Ca 1.108e-02 + Ca+2 1.108e-02 4.486e-02 -1.955 -1.348 0.607 -13.55 +Cl 6.100e+00 + Cl- 6.100e+00 4.023e+00 0.785 0.605 -0.181 20.35 +K 1.831e-01 + K+ 1.831e-01 1.708e-01 -0.737 -0.767 -0.030 12.95 +Mg 1.036e+00 + Mg+2 1.035e+00 9.808e+00 0.015 0.992 0.977 -16.95 + MgCO3 5.839e-04 5.839e-04 -3.234 -3.234 0.000 -17.09 + MgOH+ 3.164e-04 2.300e-04 -3.500 -3.638 -0.138 (0) +Na 4.391e+00 + Na+ 4.391e+00 9.485e+00 0.643 0.977 0.334 1.64 +S(6) 2.312e-01 + SO4-2 2.312e-01 1.052e-03 -0.636 -2.978 -2.342 28.08 + HSO4- 9.246e-09 4.836e-09 -8.034 -8.316 -0.281 42.22 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Anhydrite -0.07 -4.33 -4.25 CaSO4 + Aragonite -0.28 -8.50 -8.22 CaCO3 + Arcanite -2.63 -4.51 -1.88 K2SO4 + Artinite -0.54 19.12 19.66 Mg2CO3(OH)2:3H2O + Bischofite -3.21 1.38 4.59 MgCl2:6H2O + Bloedite -1.21 -3.56 -2.35 Na2Mg(SO4)2:4H2O + Brucite -1.76 -12.64 -10.88 Mg(OH)2 + Burkeite -6.48 -7.25 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.50 -8.50 CaCO3 + Carnallite -3.21 1.21 4.42 KMgCl3:6H2O + CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 + Dolomite 2.42 -14.66 -17.08 CaMg(CO3)2 + Epsomite -1.10 -2.95 -1.85 MgSO4:7H2O + Gaylussite -4.97 -14.39 -9.42 CaNa2(CO3)2:5H2O + Glaserite -3.48 -7.28 -3.80 NaK3(SO4)2 + Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2 + Goergeyite 3.09 -26.28 -29.37 K2Ca5(SO4)6H2O + Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O + H2O(g) -1.64 -0.14 1.50 H2O + Halite 0.00 1.58 1.58 NaCl + Hexahydrite -1.24 -2.81 -1.57 MgSO4:6H2O + Huntite 4.13 14.37 10.24 CaMg3(CO3)4 + Kainite -2.37 -2.56 -0.19 KMgClSO4:3H2O + Kalicinite -5.30 -15.24 -9.94 KHCO3 + Kieserite -1.86 -2.12 -0.27 MgSO4:H2O + Labile_S -0.98 -6.65 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -1.65 -2.54 -0.89 MgSO4:4H2O + Leonite -3.07 -7.05 -3.98 K2Mg(SO4)2:4H2O + Magnesite 1.67 -6.16 -7.83 MgCO3 + MgCl2_2H2O -12.63 1.93 14.56 MgCl2:2H2O + MgCl2_4H2O -5.33 1.65 6.98 MgCl2:4H2O + Mirabilite -1.16 -2.40 -1.24 Na2SO4:10H2O + Misenite -60.08 -70.88 -10.81 K8H6(SO4)7 + Nahcolite -2.75 -13.49 -10.74 NaHCO3 + Natron -5.75 -6.57 -0.82 Na2CO3:10H2O + Nesquehonite -1.41 -6.57 -5.17 MgCO3:3H2O + Pentahydrite -1.39 -2.67 -1.28 MgSO4:5H2O + Pirssonite -4.74 -13.97 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -1.68 -15.43 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.79 -14.98 -5.19 Ca(OH)2 + Schoenite -2.99 -7.32 -4.33 K2Mg(SO4)2:6H2O + Sylvite -1.06 -0.16 0.90 KCl + Syngenite -2.55 -8.98 -6.43 K2Ca(SO4)2:H2O + Thenardite -0.72 -1.02 -0.30 Na2SO4 + Trona -7.58 -18.97 -11.38 Na3H(CO3)2:2H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 12. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 2.500e-01 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.07 -4.32 -4.25 0.000e+00 0 0.000e+00 +Bischofite -3.08 1.51 4.59 0.000e+00 0 0.000e+00 +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 9.663e-07 +Calcite 0.00 -8.50 -8.50 3.529e-04 3.505e-04 -2.377e-06 +Carnallite -2.98 1.45 4.42 0.000e+00 0 0.000e+00 +Epsomite -0.98 -2.83 -1.85 0.000e+00 0 0.000e+00 +Glauberite 0.00 -5.35 -5.35 3.818e-03 4.237e-03 4.189e-04 +Gypsum 0.00 -4.60 -4.60 1.370e-03 1.025e-03 -3.451e-04 +Halite 0.00 1.58 1.58 1.278e-01 1.545e-01 2.675e-02 +Hexahydrite -1.12 -2.68 -1.57 0.000e+00 0 0.000e+00 +Kieserite -1.71 -1.98 -0.27 0.000e+00 0 0.000e+00 +Polyhalite -1.34 -15.08 -13.74 0.000e+00 0 0.000e+00 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 1.947e-02 4.401e-04 + C 1.334e-03 3.015e-05 + Ca 1.013e-02 2.289e-04 + Cl 6.129e+00 1.385e-01 + K 2.195e-01 4.960e-03 + Mg 1.242e+00 2.807e-02 + Na 4.043e+00 9.138e-02 + S 2.554e-01 5.772e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.319 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 229901 + Density (g/cm³) = 1.22333 + Volume (L) = 0.02541 + Activity of water = 0.724 + Ionic strength (mol/kgw) = 8.219e+00 + Mass of water (kg) = 2.260e-02 + Total alkalinity (eq/kg) = 2.611e-03 + Total CO2 (mol/kg) = 1.334e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.359e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.78 + Iterations = 9 + Gamma iterations = 3 + Osmotic coefficient = 1.50724 + Density of water = 0.99704 + Total H = 2.509033e+00 + Total O = 1.277696e+00 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.251e-06 1.527e-07 -5.903 -6.816 -0.914 7.52 + H+ 4.429e-09 4.797e-08 -8.354 -7.319 1.035 0.00 + H2O 5.551e+01 7.235e-01 1.744 -0.141 0.000 18.07 +Br 1.947e-02 + Br- 1.947e-02 1.992e-02 -1.711 -1.701 0.010 26.38 +C(4) 1.334e-03 + MgCO3 8.030e-04 8.030e-04 -3.095 -3.095 0.000 -17.09 + HCO3- 4.658e-04 7.394e-05 -3.332 -4.131 -0.799 41.01 + CO3-2 6.159e-05 7.058e-08 -4.210 -7.151 -2.941 11.58 + CO2 3.479e-06 1.076e-05 -5.459 -4.968 0.490 34.43 +Ca 1.013e-02 + Ca+2 1.013e-02 4.466e-02 -1.995 -1.350 0.644 -13.43 +Cl 6.129e+00 + Cl- 6.129e+00 4.096e+00 0.787 0.612 -0.175 20.39 +K 2.195e-01 + K+ 2.195e-01 2.113e-01 -0.659 -0.675 -0.016 13.09 +Mg 1.242e+00 + Mg+2 1.241e+00 1.343e+01 0.094 1.128 1.034 -16.82 + MgCO3 8.030e-04 8.030e-04 -3.095 -3.095 0.000 -17.09 + MgOH+ 4.149e-04 3.144e-04 -3.382 -3.503 -0.121 (0) +Na 4.043e+00 + Na+ 4.043e+00 9.316e+00 0.607 0.969 0.363 1.71 +S(6) 2.554e-01 + SO4-2 2.554e-01 1.073e-03 -0.593 -2.969 -2.377 28.35 + HSO4- 8.607e-09 4.904e-09 -8.065 -8.309 -0.244 42.24 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Anhydrite -0.07 -4.32 -4.25 CaSO4 + Aragonite -0.28 -8.50 -8.22 CaCO3 + Arcanite -2.44 -4.32 -1.88 K2SO4 + Artinite -0.28 19.38 19.66 Mg2CO3(OH)2:3H2O + Bischofite -3.08 1.51 4.59 MgCl2:6H2O + Bloedite -1.09 -3.43 -2.35 Na2Mg(SO4)2:4H2O + Brucite -1.62 -12.50 -10.88 Mg(OH)2 + Burkeite -6.50 -7.27 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.50 -8.50 CaCO3 + Carnallite -2.98 1.45 4.42 KMgCl3:6H2O + CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 + Dolomite 2.56 -14.52 -17.08 CaMg(CO3)2 + Epsomite -0.98 -2.83 -1.85 MgSO4:7H2O + Gaylussite -5.00 -14.42 -9.42 CaNa2(CO3)2:5H2O + Glaserite -3.19 -6.99 -3.80 NaK3(SO4)2 + Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2 + Goergeyite 3.31 -26.06 -29.37 K2Ca5(SO4)6H2O + Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O + H2O(g) -1.64 -0.14 1.50 H2O + Halite 0.00 1.58 1.58 NaCl + Hexahydrite -1.12 -2.68 -1.57 MgSO4:6H2O + Huntite 4.54 14.79 10.24 CaMg3(CO3)4 + Kainite -2.13 -2.33 -0.19 KMgClSO4:3H2O + Kalicinite -5.21 -15.15 -9.94 KHCO3 + Kieserite -1.71 -1.98 -0.27 MgSO4:H2O + Labile_S -0.99 -6.66 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -1.52 -2.40 -0.89 MgSO4:4H2O + Leonite -2.74 -6.72 -3.98 K2Mg(SO4)2:4H2O + Magnesite 1.81 -6.02 -7.83 MgCO3 + MgCl2_2H2O -12.49 2.07 14.56 MgCl2:2H2O + MgCl2_4H2O -5.19 1.79 6.98 MgCl2:4H2O + Mirabilite -1.20 -2.44 -1.24 Na2SO4:10H2O + Misenite -59.29 -70.10 -10.81 K8H6(SO4)7 + Nahcolite -2.76 -13.50 -10.74 NaHCO3 + Natron -5.79 -6.62 -0.82 Na2CO3:10H2O + Nesquehonite -1.28 -6.45 -5.17 MgCO3:3H2O + Pentahydrite -1.26 -2.54 -1.28 MgSO4:5H2O + Pirssonite -4.76 -14.00 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -1.34 -15.08 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.79 -14.98 -5.19 Ca(OH)2 + Schoenite -2.68 -7.00 -4.33 K2Mg(SO4)2:6H2O + Sylvite -0.96 -0.06 0.90 KCl + Syngenite -2.35 -8.78 -6.43 K2Ca(SO4)2:H2O + Thenardite -0.73 -1.03 -0.30 Na2SO4 + Trona -7.61 -19.00 -11.38 Na3H(CO3)2:2H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 13. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 2.500e-01 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.06 -4.31 -4.25 0.000e+00 0 0.000e+00 +Bischofite -2.90 1.69 4.59 0.000e+00 0 0.000e+00 +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 1.190e-06 +Calcite 0.00 -8.50 -8.50 3.505e-04 3.454e-04 -5.140e-06 +Carnallite -2.67 1.76 4.42 0.000e+00 0 0.000e+00 +Epsomite -0.81 -2.66 -1.85 0.000e+00 0 0.000e+00 +Glauberite 0.00 -5.35 -5.35 4.237e-03 4.528e-03 2.916e-04 +Gypsum 0.00 -4.60 -4.60 1.025e-03 8.085e-04 -2.166e-04 +Halite 0.00 1.58 1.58 1.545e-01 1.812e-01 2.664e-02 +Hexahydrite -0.95 -2.52 -1.57 0.000e+00 0 0.000e+00 +Kieserite -1.52 -1.78 -0.27 0.000e+00 0 0.000e+00 +Polyhalite -0.87 -14.62 -13.74 0.000e+00 0 0.000e+00 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.431e-02 4.401e-04 + C 1.883e-03 3.410e-05 + Ca 8.778e-03 1.589e-04 + Cl 6.180e+00 1.119e-01 + K 2.740e-01 4.960e-03 + Mg 1.550e+00 2.807e-02 + Na 3.544e+00 6.416e-02 + S 2.986e-01 5.406e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.323 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 221228 + Density (g/cm³) = 1.22912 + Volume (L) = 0.02033 + Activity of water = 0.714 + Ionic strength (mol/kgw) = 8.724e+00 + Mass of water (kg) = 1.810e-02 + Total alkalinity (eq/kg) = 3.827e-03 + Total CO2 (mol/kg) = 1.883e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.359e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.95 + Iterations = 10 + Gamma iterations = 4 + Osmotic coefficient = 1.57491 + Density of water = 0.99704 + Total H = 2.009900e+00 + Total O = 1.026675e+00 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.582e-06 1.521e-07 -5.801 -6.818 -1.017 8.16 + H+ 3.887e-09 4.751e-08 -8.410 -7.323 1.087 0.00 + H2O 5.551e+01 7.138e-01 1.744 -0.146 0.000 18.07 +Br 2.431e-02 + Br- 2.431e-02 2.628e-02 -1.614 -1.580 0.034 26.41 +C(4) 1.883e-03 + MgCO3 1.249e-03 1.249e-03 -2.903 -2.903 0.000 -17.09 + HCO3- 5.316e-04 7.365e-05 -3.274 -4.133 -0.858 41.94 + CO3-2 9.940e-05 7.097e-08 -4.003 -7.149 -3.146 12.20 + CO2 3.348e-06 1.076e-05 -5.475 -4.968 0.507 34.43 +Ca 8.778e-03 + Ca+2 8.778e-03 4.441e-02 -2.057 -1.353 0.704 -13.24 +Cl 6.180e+00 + Cl- 6.180e+00 4.219e+00 0.791 0.625 -0.166 20.45 +K 2.740e-01 + K+ 2.740e-01 2.772e-01 -0.562 -0.557 0.005 13.31 +Mg 1.550e+00 + Mg+2 1.549e+00 2.077e+01 0.190 1.317 1.127 -16.60 + MgCO3 1.249e-03 1.249e-03 -2.903 -2.903 0.000 -17.09 + MgOH+ 5.975e-04 4.844e-04 -3.224 -3.315 -0.091 (0) +Na 3.544e+00 + Na+ 3.544e+00 9.044e+00 0.549 0.956 0.407 1.80 +S(6) 2.986e-01 + SO4-2 2.986e-01 1.109e-03 -0.525 -2.955 -2.430 28.77 + HSO4- 7.779e-09 5.018e-09 -8.109 -8.299 -0.190 42.28 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Anhydrite -0.06 -4.31 -4.25 CaSO4 + Aragonite -0.28 -8.50 -8.22 CaCO3 + Arcanite -2.19 -4.07 -1.88 K2SO4 + Artinite 0.08 19.74 19.66 Mg2CO3(OH)2:3H2O + Bischofite -2.90 1.69 4.59 MgCl2:6H2O + Bloedite -0.92 -3.27 -2.35 Na2Mg(SO4)2:4H2O + Brucite -1.44 -12.32 -10.88 Mg(OH)2 + Burkeite -6.55 -7.32 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.50 -8.50 CaCO3 + Carnallite -2.67 1.76 4.42 KMgCl3:6H2O + CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 + Dolomite 2.75 -14.33 -17.08 CaMg(CO3)2 + Epsomite -0.81 -2.66 -1.85 MgSO4:7H2O + Gaylussite -5.05 -14.47 -9.42 CaNa2(CO3)2:5H2O + Glaserite -2.82 -6.63 -3.80 NaK3(SO4)2 + Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2 + Goergeyite 3.61 -25.75 -29.37 K2Ca5(SO4)6H2O + Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O + H2O(g) -1.65 -0.15 1.50 H2O + Halite 0.00 1.58 1.58 NaCl + Hexahydrite -0.95 -2.52 -1.57 MgSO4:6H2O + Huntite 5.12 15.36 10.24 CaMg3(CO3)4 + Kainite -1.82 -2.01 -0.19 KMgClSO4:3H2O + Kalicinite -5.09 -15.03 -9.94 KHCO3 + Kieserite -1.52 -1.78 -0.27 MgSO4:H2O + Labile_S -1.01 -6.69 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -1.34 -2.22 -0.89 MgSO4:4H2O + Leonite -2.31 -6.29 -3.98 K2Mg(SO4)2:4H2O + Magnesite 2.00 -5.83 -7.83 MgCO3 + MgCl2_2H2O -12.28 2.28 14.56 MgCl2:2H2O + MgCl2_4H2O -5.00 1.98 6.98 MgCl2:4H2O + Mirabilite -1.27 -2.51 -1.24 Na2SO4:10H2O + Misenite -58.28 -69.08 -10.81 K8H6(SO4)7 + Nahcolite -2.77 -13.52 -10.74 NaHCO3 + Natron -5.88 -6.70 -0.82 Na2CO3:10H2O + Nesquehonite -1.10 -6.27 -5.17 MgCO3:3H2O + Pentahydrite -1.08 -2.37 -1.28 MgSO4:5H2O + Pirssonite -4.80 -14.03 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -0.87 -14.62 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.80 -14.99 -5.19 Ca(OH)2 + Schoenite -2.26 -6.59 -4.33 K2Mg(SO4)2:6H2O + Sylvite -0.83 0.07 0.90 KCl + Syngenite -2.09 -8.52 -6.43 K2Ca(SO4)2:H2O + Thenardite -0.74 -1.04 -0.30 Na2SO4 + Trona -7.66 -19.04 -11.38 Na3H(CO3)2:2H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 14. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 1.760e-01 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.04 -4.29 -4.25 0.000e+00 0 0.000e+00 +Bischofite -2.72 1.87 4.59 0.000e+00 0 0.000e+00 +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 1.162e-06 +Calcite 0.00 -8.50 -8.50 3.454e-04 3.374e-04 -7.976e-06 +Carnallite -2.36 2.06 4.42 0.000e+00 0 0.000e+00 +Epsomite -0.66 -2.51 -1.85 0.000e+00 0 0.000e+00 +Glauberite 0.00 -5.35 -5.35 4.528e-03 4.559e-03 3.078e-05 +Gypsum 0.00 -4.60 -4.60 8.085e-04 8.332e-04 2.465e-05 +Halite 0.00 1.58 1.58 1.812e-01 1.998e-01 1.864e-02 +Hexahydrite -0.78 -2.35 -1.57 0.000e+00 0 0.000e+00 +Kieserite -1.32 -1.58 -0.27 0.000e+00 0 0.000e+00 +Polyhalite -0.42 -14.16 -13.74 0.000e+00 0 0.000e+00 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.947e-02 4.401e-04 + C 2.740e-03 4.091e-05 + Ca 7.465e-03 1.115e-04 + Cl 6.245e+00 9.326e-02 + K 3.321e-01 4.960e-03 + Mg 1.880e+00 2.807e-02 + Na 3.044e+00 4.545e-02 + S 3.562e-01 5.319e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.328 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 212314 + Density (g/cm³) = 1.23648 + Volume (L) = 0.01675 + Activity of water = 0.702 + Ionic strength (mol/kgw) = 9.307e+00 + Mass of water (kg) = 1.493e-02 + Total alkalinity (eq/kg) = 5.709e-03 + Total CO2 (mol/kg) = 2.740e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.359e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.12 + Iterations = 10 + Gamma iterations = 4 + Osmotic coefficient = 1.65205 + Density of water = 0.99704 + Total H = 1.657801e+00 + Total O = 8.503029e-01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 2.020e-06 1.510e-07 -5.695 -6.821 -1.126 8.89 + H+ 3.328e-09 4.704e-08 -8.478 -7.328 1.150 0.00 + H2O 5.551e+01 7.019e-01 1.744 -0.154 0.000 18.07 +Br 2.947e-02 + Br- 2.947e-02 3.381e-02 -1.531 -1.471 0.060 26.44 +C(4) 2.740e-03 + MgCO3 1.953e-03 1.953e-03 -2.709 -2.709 0.000 -17.09 + HCO3- 6.205e-04 7.314e-05 -3.207 -4.136 -0.929 42.99 + CO3-2 1.629e-04 7.119e-08 -3.788 -7.148 -3.360 12.89 + CO2 3.190e-06 1.076e-05 -5.496 -4.968 0.528 34.43 +Ca 7.465e-03 + Ca+2 7.465e-03 4.427e-02 -2.127 -1.354 0.773 -13.02 +Cl 6.245e+00 + Cl- 6.245e+00 4.371e+00 0.796 0.641 -0.155 20.52 +K 3.321e-01 + K+ 3.321e-01 3.554e-01 -0.479 -0.449 0.029 13.56 +Mg 1.880e+00 + Mg+2 1.877e+00 3.237e+01 0.273 1.510 1.237 -16.35 + MgCO3 1.953e-03 1.953e-03 -2.709 -2.709 0.000 -17.09 + MgOH+ 8.542e-04 7.498e-04 -3.068 -3.125 -0.057 (0) +Na 3.044e+00 + Na+ 3.044e+00 8.729e+00 0.483 0.941 0.458 1.91 +S(6) 3.562e-01 + SO4-2 3.562e-01 1.150e-03 -0.448 -2.939 -2.491 29.24 + HSO4- 7.047e-09 5.155e-09 -8.152 -8.288 -0.136 42.32 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Anhydrite -0.04 -4.29 -4.25 CaSO4 + Aragonite -0.28 -8.50 -8.22 CaCO3 + Arcanite -1.96 -3.84 -1.88 K2SO4 + Artinite 0.44 20.10 19.66 Mg2CO3(OH)2:3H2O + Bischofite -2.72 1.87 4.59 MgCl2:6H2O + Bloedite -0.75 -3.10 -2.35 Na2Mg(SO4)2:4H2O + Brucite -1.25 -12.13 -10.88 Mg(OH)2 + Burkeite -6.61 -7.38 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.50 -8.50 CaCO3 + Carnallite -2.36 2.06 4.42 KMgCl3:6H2O + CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 + Dolomite 2.94 -14.14 -17.08 CaMg(CO3)2 + Epsomite -0.66 -2.51 -1.85 MgSO4:7H2O + Gaylussite -5.11 -14.54 -9.42 CaNa2(CO3)2:5H2O + Glaserite -2.48 -6.29 -3.80 NaK3(SO4)2 + Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2 + Goergeyite 3.91 -25.46 -29.37 K2Ca5(SO4)6H2O + Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O + H2O(g) -1.66 -0.15 1.50 H2O + Halite 0.00 1.58 1.58 NaCl + Hexahydrite -0.78 -2.35 -1.57 MgSO4:6H2O + Huntite 5.70 15.94 10.24 CaMg3(CO3)4 + Kainite -1.51 -1.70 -0.19 KMgClSO4:3H2O + Kalicinite -4.98 -14.92 -9.94 KHCO3 + Kieserite -1.32 -1.58 -0.27 MgSO4:H2O + Labile_S -1.04 -6.71 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -1.16 -2.04 -0.89 MgSO4:4H2O + Leonite -1.90 -5.88 -3.98 K2Mg(SO4)2:4H2O + Magnesite 2.20 -5.64 -7.83 MgCO3 + MgCl2_2H2O -12.07 2.48 14.56 MgCl2:2H2O + MgCl2_4H2O -4.80 2.18 6.98 MgCl2:4H2O + Mirabilite -1.35 -2.59 -1.24 Na2SO4:10H2O + Misenite -57.33 -68.13 -10.81 K8H6(SO4)7 + Nahcolite -2.79 -13.53 -10.74 NaHCO3 + Natron -5.98 -6.80 -0.82 Na2CO3:10H2O + Nesquehonite -0.93 -6.10 -5.17 MgCO3:3H2O + Pentahydrite -0.91 -2.20 -1.28 MgSO4:5H2O + Pirssonite -4.84 -14.07 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -0.42 -14.16 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.81 -15.00 -5.19 Ca(OH)2 + Schoenite -1.86 -6.19 -4.33 K2Mg(SO4)2:6H2O + Sylvite -0.71 0.19 0.90 KCl + Syngenite -1.85 -8.28 -6.43 K2Ca(SO4)2:H2O + Thenardite -0.76 -1.06 -0.30 Na2SO4 + Trona -7.72 -19.11 -11.38 Na3H(CO3)2:2H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 15. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 5.000e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.04 -4.29 -4.25 0.000e+00 0 0.000e+00 +Bischofite -2.66 1.93 4.59 0.000e+00 0 0.000e+00 +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 4.313e-07 +Calcite 0.00 -8.50 -8.50 3.374e-04 3.337e-04 -3.734e-06 +Carnallite -2.26 2.17 4.42 0.000e+00 0 0.000e+00 +Epsomite -0.60 -2.45 -1.85 0.000e+00 0 0.000e+00 +Glauberite 0.00 -5.35 -5.35 4.559e-03 4.516e-03 -4.299e-05 +Gypsum 0.00 -4.60 -4.60 8.332e-04 8.929e-04 5.973e-05 +Halite 0.00 1.58 1.58 1.998e-01 2.051e-01 5.273e-03 +Hexahydrite -0.73 -2.29 -1.57 0.000e+00 0 0.000e+00 +Kieserite -1.24 -1.51 -0.27 0.000e+00 0 0.000e+00 +Polyhalite -0.26 -14.00 -13.74 0.000e+00 0 0.000e+00 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 3.137e-02 4.401e-04 + C 3.151e-03 4.421e-05 + Ca 7.018e-03 9.847e-05 + Cl 6.271e+00 8.798e-02 + K 3.535e-01 4.960e-03 + Mg 2.001e+00 2.807e-02 + Na 2.870e+00 4.027e-02 + S 3.810e-01 5.346e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.329 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 209114 + Density (g/cm³) = 1.23953 + Volume (L) = 0.01574 + Activity of water = 0.697 + Ionic strength (mol/kgw) = 9.535e+00 + Mass of water (kg) = 1.403e-02 + Total alkalinity (eq/kg) = 6.608e-03 + Total CO2 (mol/kg) = 3.151e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.359e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.18 + Iterations = 8 + Gamma iterations = 3 + Osmotic coefficient = 1.68161 + Density of water = 0.99704 + Total H = 1.557562e+00 + Total O = 8.002988e-01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 2.206e-06 1.505e-07 -5.656 -6.822 -1.166 9.17 + H+ 3.129e-09 4.687e-08 -8.505 -7.329 1.176 0.00 + H2O 5.551e+01 6.970e-01 1.744 -0.157 0.000 18.07 +Br 3.137e-02 + Br- 3.137e-02 3.679e-02 -1.503 -1.434 0.069 26.45 +C(4) 3.151e-03 + MgCO3 2.294e-03 2.294e-03 -2.639 -2.639 0.000 -17.09 + HCO3- 6.595e-04 7.289e-05 -3.181 -4.137 -0.957 43.39 + CO3-2 1.944e-04 7.120e-08 -3.711 -7.147 -3.436 13.15 + CO2 3.128e-06 1.076e-05 -5.505 -4.968 0.537 34.43 +Ca 7.018e-03 + Ca+2 7.018e-03 4.426e-02 -2.154 -1.354 0.800 -12.93 +Cl 6.271e+00 + Cl- 6.271e+00 4.433e+00 0.797 0.647 -0.151 20.54 +K 3.535e-01 + K+ 3.535e-01 3.865e-01 -0.452 -0.413 0.039 13.66 +Mg 2.001e+00 + Mg+2 1.997e+00 3.802e+01 0.300 1.580 1.280 -16.26 + MgCO3 2.294e-03 2.294e-03 -2.639 -2.639 0.000 -17.09 + MgOH+ 9.692e-04 8.777e-04 -3.014 -3.057 -0.043 (0) +Na 2.870e+00 + Na+ 2.870e+00 8.608e+00 0.458 0.935 0.477 1.95 +S(6) 3.810e-01 + SO4-2 3.810e-01 1.167e-03 -0.419 -2.933 -2.514 29.42 + HSO4- 6.812e-09 5.210e-09 -8.167 -8.283 -0.116 42.34 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Anhydrite -0.04 -4.29 -4.25 CaSO4 + Aragonite -0.28 -8.50 -8.22 CaCO3 + Arcanite -1.88 -3.76 -1.88 K2SO4 + Artinite 0.57 20.23 19.66 Mg2CO3(OH)2:3H2O + Bischofite -2.66 1.93 4.59 MgCl2:6H2O + Bloedite -0.70 -3.04 -2.35 Na2Mg(SO4)2:4H2O + Brucite -1.18 -12.06 -10.88 Mg(OH)2 + Burkeite -6.63 -7.40 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.50 -8.50 CaCO3 + Carnallite -2.26 2.17 4.42 KMgCl3:6H2O + CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 + Dolomite 3.01 -14.07 -17.08 CaMg(CO3)2 + Epsomite -0.60 -2.45 -1.85 MgSO4:7H2O + Gaylussite -5.14 -14.56 -9.42 CaNa2(CO3)2:5H2O + Glaserite -2.37 -6.17 -3.80 NaK3(SO4)2 + Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2 + Goergeyite 4.02 -25.35 -29.37 K2Ca5(SO4)6H2O + Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O + H2O(g) -1.66 -0.16 1.50 H2O + Halite 0.00 1.58 1.58 NaCl + Hexahydrite -0.73 -2.29 -1.57 MgSO4:6H2O + Huntite 5.91 16.15 10.24 CaMg3(CO3)4 + Kainite -1.40 -1.59 -0.19 KMgClSO4:3H2O + Kalicinite -4.95 -14.89 -9.94 KHCO3 + Kieserite -1.24 -1.51 -0.27 MgSO4:H2O + Labile_S -1.06 -6.73 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -1.09 -1.98 -0.89 MgSO4:4H2O + Leonite -1.76 -5.74 -3.98 K2Mg(SO4)2:4H2O + Magnesite 2.27 -5.57 -7.83 MgCO3 + MgCl2_2H2O -12.00 2.56 14.56 MgCl2:2H2O + MgCl2_4H2O -4.73 2.25 6.98 MgCl2:4H2O + Mirabilite -1.39 -2.63 -1.24 Na2SO4:10H2O + Misenite -57.00 -67.81 -10.81 K8H6(SO4)7 + Nahcolite -2.80 -13.54 -10.74 NaHCO3 + Natron -6.02 -6.85 -0.82 Na2CO3:10H2O + Nesquehonite -0.87 -6.04 -5.17 MgCO3:3H2O + Pentahydrite -0.85 -2.14 -1.28 MgSO4:5H2O + Pirssonite -4.86 -14.09 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -0.26 -14.00 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.81 -15.00 -5.19 Ca(OH)2 + Schoenite -1.72 -6.05 -4.33 K2Mg(SO4)2:6H2O + Sylvite -0.67 0.23 0.90 KCl + Syngenite -1.77 -8.20 -6.43 K2Ca(SO4)2:H2O + Thenardite -0.76 -1.06 -0.30 Na2SO4 + Trona -7.75 -19.13 -11.38 Na3H(CO3)2:2H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 16. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 5.000e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.03 -4.28 -4.25 0.000e+00 0 0.000e+00 +Bischofite -2.59 2.00 4.59 0.000e+00 0 0.000e+00 +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 5.063e-07 +Calcite 0.00 -8.50 -8.50 3.337e-04 3.288e-04 -4.891e-06 +Carnallite -2.14 2.29 4.42 0.000e+00 0 0.000e+00 +Epsomite -0.54 -2.39 -1.85 0.000e+00 0 0.000e+00 +Glauberite 0.00 -5.35 -5.35 4.516e-03 4.436e-03 -7.966e-05 +Gypsum 0.00 -4.60 -4.60 8.929e-04 9.902e-04 9.726e-05 +Halite 0.00 1.58 1.58 2.051e-01 2.103e-01 5.263e-03 +Hexahydrite -0.66 -2.23 -1.57 0.000e+00 0 0.000e+00 +Kieserite -1.16 -1.43 -0.27 0.000e+00 0 0.000e+00 +Polyhalite -0.07 -13.82 -13.74 0.000e+00 0 0.000e+00 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 3.353e-02 4.401e-04 + C 3.703e-03 4.860e-05 + Ca 6.534e-03 8.577e-05 + Cl 6.302e+00 8.272e-02 + K 3.779e-01 4.960e-03 + Mg 2.139e+00 2.807e-02 + Na 2.679e+00 3.516e-02 + S 4.120e-01 5.408e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.331 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 205505 + Density (g/cm³) = 1.24323 + Volume (L) = 0.01472 + Activity of water = 0.691 + Ionic strength (mol/kgw) = 9.804e+00 + Mass of water (kg) = 1.313e-02 + Total alkalinity (eq/kg) = 7.809e-03 + Total CO2 (mol/kg) = 3.703e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.359e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.24 + Iterations = 9 + Gamma iterations = 3 + Osmotic coefficient = 1.71603 + Density of water = 0.99704 + Total H = 1.457173e+00 + Total O = 7.503662e-01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 2.435e-06 1.498e-07 -5.613 -6.824 -1.211 9.50 + H+ 2.908e-09 4.669e-08 -8.536 -7.331 1.206 0.00 + H2O 5.551e+01 6.911e-01 1.744 -0.160 0.000 18.07 +Br 3.353e-02 + Br- 3.353e-02 4.033e-02 -1.475 -1.394 0.080 26.46 +C(4) 3.703e-03 + MgCO3 2.753e-03 2.753e-03 -2.560 -2.560 0.000 -17.09 + HCO3- 7.092e-04 7.256e-05 -3.149 -4.139 -0.990 43.88 + CO3-2 2.370e-04 7.116e-08 -3.625 -7.148 -3.523 13.47 + CO2 3.053e-06 1.076e-05 -5.515 -4.968 0.547 34.43 +Ca 6.534e-03 + Ca+2 6.534e-03 4.429e-02 -2.185 -1.354 0.831 -12.83 +Cl 6.302e+00 + Cl- 6.302e+00 4.507e+00 0.799 0.654 -0.146 20.57 +K 3.779e-01 + K+ 3.779e-01 4.235e-01 -0.423 -0.373 0.049 13.77 +Mg 2.139e+00 + Mg+2 2.135e+00 4.566e+01 0.329 1.660 1.330 -16.14 + MgCO3 2.753e-03 2.753e-03 -2.560 -2.560 0.000 -17.09 + MgOH+ 1.117e-03 1.049e-03 -2.952 -2.979 -0.027 (0) +Na 2.679e+00 + Na+ 2.679e+00 8.466e+00 0.428 0.928 0.500 2.00 +S(6) 4.120e-01 + SO4-2 4.120e-01 1.186e-03 -0.385 -2.926 -2.541 29.62 + HSO4- 6.566e-09 5.275e-09 -8.183 -8.278 -0.095 42.36 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Anhydrite -0.03 -4.28 -4.25 CaSO4 + Aragonite -0.28 -8.50 -8.22 CaCO3 + Arcanite -1.79 -3.67 -1.88 K2SO4 + Artinite 0.71 20.37 19.66 Mg2CO3(OH)2:3H2O + Bischofite -2.59 2.00 4.59 MgCl2:6H2O + Bloedite -0.63 -2.98 -2.35 Na2Mg(SO4)2:4H2O + Brucite -1.11 -11.99 -10.88 Mg(OH)2 + Burkeite -6.66 -7.43 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.50 -8.50 CaCO3 + Carnallite -2.14 2.29 4.42 KMgCl3:6H2O + CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 + Dolomite 3.09 -13.99 -17.08 CaMg(CO3)2 + Epsomite -0.54 -2.39 -1.85 MgSO4:7H2O + Gaylussite -5.18 -14.60 -9.42 CaNa2(CO3)2:5H2O + Glaserite -2.24 -6.04 -3.80 NaK3(SO4)2 + Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2 + Goergeyite 4.14 -25.23 -29.37 K2Ca5(SO4)6H2O + Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O + H2O(g) -1.66 -0.16 1.50 H2O + Halite 0.00 1.58 1.58 NaCl + Hexahydrite -0.66 -2.23 -1.57 MgSO4:6H2O + Huntite 6.15 16.39 10.24 CaMg3(CO3)4 + Kainite -1.27 -1.47 -0.19 KMgClSO4:3H2O + Kalicinite -4.91 -14.85 -9.94 KHCO3 + Kieserite -1.16 -1.43 -0.27 MgSO4:H2O + Labile_S -1.07 -6.74 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -1.02 -1.91 -0.89 MgSO4:4H2O + Leonite -1.60 -5.58 -3.98 K2Mg(SO4)2:4H2O + Magnesite 2.35 -5.49 -7.83 MgCO3 + MgCl2_2H2O -11.91 2.65 14.56 MgCl2:2H2O + MgCl2_4H2O -4.65 2.33 6.98 MgCl2:4H2O + Mirabilite -1.44 -2.68 -1.24 Na2SO4:10H2O + Misenite -56.65 -67.45 -10.81 K8H6(SO4)7 + Nahcolite -2.81 -13.55 -10.74 NaHCO3 + Natron -6.07 -6.90 -0.82 Na2CO3:10H2O + Nesquehonite -0.80 -5.97 -5.17 MgCO3:3H2O + Pentahydrite -0.78 -2.07 -1.28 MgSO4:5H2O + Pirssonite -4.88 -14.11 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -0.07 -13.82 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.81 -15.00 -5.19 Ca(OH)2 + Schoenite -1.57 -5.90 -4.33 K2Mg(SO4)2:6H2O + Sylvite -0.62 0.28 0.90 KCl + Syngenite -1.68 -8.11 -6.43 K2Ca(SO4)2:H2O + Thenardite -0.77 -1.07 -0.30 Na2SO4 + Trona -7.78 -19.16 -11.38 Na3H(CO3)2:2H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 17. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 5.000e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.02 -4.27 -4.25 0.000e+00 0 0.000e+00 +Bischofite -2.52 2.07 4.59 0.000e+00 0 0.000e+00 +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 4.336e-07 +Calcite 0.00 -8.50 -8.50 3.288e-04 3.241e-04 -4.656e-06 +Carnallite -2.07 2.35 4.42 0.000e+00 0 0.000e+00 +Epsomite -0.48 -2.33 -1.85 0.000e+00 0 0.000e+00 +Glauberite 0.00 -5.35 -5.35 4.436e-03 3.876e-03 -5.604e-04 +Gypsum 0.00 -4.60 -4.60 9.902e-04 1.015e-03 2.437e-05 +Halite 0.00 1.58 1.58 2.103e-01 2.160e-01 5.650e-03 +Hexahydrite -0.60 -2.17 -1.57 0.000e+00 0 0.000e+00 +Kieserite -1.08 -1.35 -0.27 0.000e+00 0 0.000e+00 +Polyhalite 0.00 -13.74 -13.74 0.000e+00 2.761e-04 2.761e-04 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 3.603e-02 4.401e-04 + C 4.325e-03 5.282e-05 + Ca 6.074e-03 7.419e-05 + Cl 6.310e+00 7.707e-02 + K 3.609e-01 4.408e-03 + Mg 2.276e+00 2.779e-02 + Na 2.508e+00 3.063e-02 + S 4.421e-01 5.400e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.331 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 200893 + Density (g/cm³) = 1.24627 + Volume (L) = 0.01369 + Activity of water = 0.686 + Ionic strength (mol/kgw) = 1.005e+01 + Mass of water (kg) = 1.221e-02 + Total alkalinity (eq/kg) = 9.154e-03 + Total CO2 (mol/kg) = 4.325e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.359e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.32 + Iterations = 9 + Gamma iterations = 3 + Osmotic coefficient = 1.75342 + Density of water = 0.99704 + Total H = 1.355971e+00 + Total O = 6.997460e-01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 2.697e-06 1.487e-07 -5.569 -6.828 -1.259 9.80 + H+ 2.724e-09 4.668e-08 -8.565 -7.331 1.234 0.00 + H2O 5.551e+01 6.858e-01 1.744 -0.164 0.000 18.07 +Br 3.603e-02 + Br- 3.603e-02 4.433e-02 -1.443 -1.353 0.090 26.47 +C(4) 4.325e-03 + MgCO3 3.270e-03 3.270e-03 -2.485 -2.485 0.000 -17.09 + HCO3- 7.609e-04 7.202e-05 -3.119 -4.143 -1.024 44.32 + CO3-2 2.905e-04 7.065e-08 -3.537 -7.151 -3.614 13.75 + CO2 2.982e-06 1.076e-05 -5.525 -4.968 0.557 34.43 +Ca 6.074e-03 + Ca+2 6.074e-03 4.461e-02 -2.217 -1.351 0.866 -12.74 +Cl 6.310e+00 + Cl- 6.310e+00 4.561e+00 0.800 0.659 -0.141 20.60 +K 3.609e-01 + K+ 3.609e-01 4.154e-01 -0.443 -0.382 0.061 13.88 +Mg 2.276e+00 + Mg+2 2.271e+00 5.462e+01 0.356 1.737 1.381 -16.04 + MgCO3 3.270e-03 3.270e-03 -2.485 -2.485 0.000 -17.09 + MgOH+ 1.269e-03 1.246e-03 -2.896 -2.905 -0.008 (0) +Na 2.508e+00 + Na+ 2.508e+00 8.367e+00 0.399 0.923 0.523 2.04 +S(6) 4.421e-01 + SO4-2 4.421e-01 1.196e-03 -0.354 -2.922 -2.568 29.81 + HSO4- 6.296e-09 5.317e-09 -8.201 -8.274 -0.073 42.37 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Anhydrite -0.02 -4.27 -4.25 CaSO4 + Aragonite -0.28 -8.50 -8.22 CaCO3 + Arcanite -1.81 -3.69 -1.88 K2SO4 + Artinite 0.85 20.51 19.66 Mg2CO3(OH)2:3H2O + Bischofite -2.52 2.07 4.59 MgCl2:6H2O + Bloedite -0.57 -2.92 -2.35 Na2Mg(SO4)2:4H2O + Brucite -1.04 -11.92 -10.88 Mg(OH)2 + Burkeite -6.69 -7.46 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.50 -8.50 CaCO3 + Carnallite -2.07 2.35 4.42 KMgCl3:6H2O + CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 + Dolomite 3.17 -13.91 -17.08 CaMg(CO3)2 + Epsomite -0.48 -2.33 -1.85 MgSO4:7H2O + Gaylussite -5.21 -14.63 -9.42 CaNa2(CO3)2:5H2O + Glaserite -2.26 -6.07 -3.80 NaK3(SO4)2 + Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2 + Goergeyite 4.15 -25.21 -29.37 K2Ca5(SO4)6H2O + Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O + H2O(g) -1.67 -0.16 1.50 H2O + Halite 0.00 1.58 1.58 NaCl + Hexahydrite -0.60 -2.17 -1.57 MgSO4:6H2O + Huntite 6.37 16.61 10.24 CaMg3(CO3)4 + Kainite -1.21 -1.40 -0.19 KMgClSO4:3H2O + Kalicinite -4.92 -14.86 -9.94 KHCO3 + Kieserite -1.08 -1.35 -0.27 MgSO4:H2O + Labile_S -1.08 -6.76 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -0.95 -1.84 -0.89 MgSO4:4H2O + Leonite -1.55 -5.53 -3.98 K2Mg(SO4)2:4H2O + Magnesite 2.42 -5.41 -7.83 MgCO3 + MgCl2_2H2O -11.83 2.73 14.56 MgCl2:2H2O + MgCl2_4H2O -4.58 2.40 6.98 MgCl2:4H2O + Mirabilite -1.48 -2.72 -1.24 Na2SO4:10H2O + Misenite -56.69 -67.49 -10.81 K8H6(SO4)7 + Nahcolite -2.82 -13.56 -10.74 NaHCO3 + Natron -6.12 -6.94 -0.82 Na2CO3:10H2O + Nesquehonite -0.74 -5.90 -5.17 MgCO3:3H2O + Pentahydrite -0.72 -2.00 -1.28 MgSO4:5H2O + Pirssonite -4.90 -14.13 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.82 -15.01 -5.19 Ca(OH)2 + Schoenite -1.53 -5.85 -4.33 K2Mg(SO4)2:6H2O + Sylvite -0.62 0.28 0.90 KCl + Syngenite -1.69 -8.12 -6.43 K2Ca(SO4)2:H2O + Thenardite -0.78 -1.08 -0.30 Na2SO4 + Trona -7.81 -19.19 -11.38 Na3H(CO3)2:2H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 18. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 5.000e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.01 -4.27 -4.25 0.000e+00 0 0.000e+00 +Bischofite -2.45 2.14 4.59 0.000e+00 0 0.000e+00 +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 4.151e-07 +Calcite 0.00 -8.50 -8.50 3.241e-04 3.190e-04 -5.120e-06 +Carnallite -2.05 2.38 4.42 0.000e+00 0 0.000e+00 +Epsomite -0.42 -2.27 -1.85 0.000e+00 0 0.000e+00 +Glauberite -0.00 -5.35 -5.35 3.876e-03 3.045e-03 -8.309e-04 +Gypsum 0.00 -4.60 -4.60 1.015e-03 1.009e-03 -5.479e-06 +Halite 0.00 1.58 1.58 2.160e-01 2.218e-01 5.862e-03 +Hexahydrite -0.54 -2.10 -1.57 0.000e+00 0 0.000e+00 +Kieserite -1.00 -1.27 -0.27 0.000e+00 0 0.000e+00 +Polyhalite 0.00 -13.74 -13.74 2.761e-04 7.023e-04 4.262e-04 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 3.895e-02 4.401e-04 + C 5.092e-03 5.753e-05 + Ca 5.607e-03 6.335e-05 + Cl 6.302e+00 7.121e-02 + K 3.147e-01 3.555e-03 + Mg 2.422e+00 2.737e-02 + Na 2.340e+00 2.643e-02 + S 4.746e-01 5.362e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.330 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 195304 + Density (g/cm³) = 1.24918 + Volume (L) = 0.01264 + Activity of water = 0.680 + Ionic strength (mol/kgw) = 1.029e+01 + Mass of water (kg) = 1.130e-02 + Total alkalinity (eq/kg) = 1.080e-02 + Total CO2 (mol/kg) = 5.092e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.359e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.41 + Iterations = 9 + Gamma iterations = 3 + Osmotic coefficient = 1.79630 + Density of water = 0.99704 + Total H = 1.254288e+00 + Total O = 6.487695e-01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 3.016e-06 1.472e-07 -5.521 -6.832 -1.312 10.11 + H+ 2.552e-09 4.678e-08 -8.593 -7.330 1.263 0.00 + H2O 5.551e+01 6.804e-01 1.744 -0.167 0.000 18.07 +Br 3.895e-02 + Br- 3.895e-02 4.901e-02 -1.409 -1.310 0.100 26.49 +C(4) 5.092e-03 + MgCO3 3.906e-03 3.906e-03 -2.408 -2.408 0.000 -17.09 + HCO3- 8.199e-04 7.129e-05 -3.086 -4.147 -1.061 44.76 + CO3-2 3.626e-04 6.977e-08 -3.441 -7.156 -3.716 14.03 + CO2 2.909e-06 1.076e-05 -5.536 -4.968 0.568 34.43 +Ca 5.607e-03 + Ca+2 5.607e-03 4.517e-02 -2.251 -1.345 0.906 -12.65 +Cl 6.302e+00 + Cl- 6.302e+00 4.605e+00 0.800 0.663 -0.136 20.62 +K 3.147e-01 + K+ 3.147e-01 3.735e-01 -0.502 -0.428 0.074 13.98 +Mg 2.422e+00 + Mg+2 2.417e+00 6.607e+01 0.383 1.820 1.437 -15.94 + MgCO3 3.906e-03 3.906e-03 -2.408 -2.408 0.000 -17.09 + MgOH+ 1.442e-03 1.492e-03 -2.841 -2.826 0.015 (0) +Na 2.340e+00 + Na+ 2.340e+00 8.287e+00 0.369 0.918 0.549 2.08 +S(6) 4.746e-01 + SO4-2 4.746e-01 1.200e-03 -0.324 -2.921 -2.597 30.00 + HSO4- 6.001e-09 5.347e-09 -8.222 -8.272 -0.050 42.39 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Anhydrite -0.01 -4.27 -4.25 CaSO4 + Aragonite -0.28 -8.50 -8.22 CaCO3 + Arcanite -1.90 -3.78 -1.88 K2SO4 + Artinite 0.99 20.65 19.66 Mg2CO3(OH)2:3H2O + Bischofite -2.45 2.14 4.59 MgCl2:6H2O + Bloedite -0.51 -2.85 -2.35 Na2Mg(SO4)2:4H2O + Brucite -0.96 -11.84 -10.88 Mg(OH)2 + Burkeite -6.72 -7.49 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.50 -8.50 CaCO3 + Carnallite -2.05 2.38 4.42 KMgCl3:6H2O + CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 + Dolomite 3.25 -13.84 -17.08 CaMg(CO3)2 + Epsomite -0.42 -2.27 -1.85 MgSO4:7H2O + Gaylussite -5.24 -14.66 -9.42 CaNa2(CO3)2:5H2O + Glaserite -2.40 -6.21 -3.80 NaK3(SO4)2 + Glauberite -0.00 -5.35 -5.35 Na2Ca(SO4)2 + Goergeyite 4.09 -25.27 -29.37 K2Ca5(SO4)6H2O + Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O + H2O(g) -1.67 -0.17 1.50 H2O + Halite 0.00 1.58 1.58 NaCl + Hexahydrite -0.54 -2.10 -1.57 MgSO4:6H2O + Huntite 6.60 16.85 10.24 CaMg3(CO3)4 + Kainite -1.17 -1.37 -0.19 KMgClSO4:3H2O + Kalicinite -4.97 -14.91 -9.94 KHCO3 + Kieserite -1.00 -1.27 -0.27 MgSO4:H2O + Labile_S -1.10 -6.77 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -0.88 -1.77 -0.89 MgSO4:4H2O + Leonite -1.57 -5.55 -3.98 K2Mg(SO4)2:4H2O + Magnesite 2.50 -5.34 -7.83 MgCO3 + MgCl2_2H2O -11.74 2.81 14.56 MgCl2:2H2O + MgCl2_4H2O -4.50 2.48 6.98 MgCl2:4H2O + Mirabilite -1.52 -2.76 -1.24 Na2SO4:10H2O + Misenite -57.04 -67.85 -10.81 K8H6(SO4)7 + Nahcolite -2.83 -13.57 -10.74 NaHCO3 + Natron -6.17 -6.99 -0.82 Na2CO3:10H2O + Nesquehonite -0.67 -5.84 -5.17 MgCO3:3H2O + Pentahydrite -0.65 -1.94 -1.28 MgSO4:5H2O + Pirssonite -4.92 -14.16 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.82 -15.01 -5.19 Ca(OH)2 + Schoenite -1.55 -5.88 -4.33 K2Mg(SO4)2:6H2O + Sylvite -0.67 0.24 0.90 KCl + Syngenite -1.78 -8.21 -6.43 K2Ca(SO4)2:H2O + Thenardite -0.78 -1.08 -0.30 Na2SO4 + Trona -7.84 -19.22 -11.38 Na3H(CO3)2:2H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 19. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 3.000e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.01 -4.26 -4.25 0.000e+00 0 0.000e+00 +Bischofite -2.40 2.19 4.59 0.000e+00 0 0.000e+00 +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 3.030e-07 +Calcite 0.00 -8.50 -8.50 3.190e-04 3.149e-04 -4.125e-06 +Carnallite -2.03 2.40 4.42 0.000e+00 0 0.000e+00 +Epsomite -0.38 -2.23 -1.85 0.000e+00 0 0.000e+00 +Glauberite 0.00 -5.35 -5.35 3.045e-03 2.548e-03 -4.971e-04 +Gypsum 0.00 -4.60 -4.60 1.009e-03 1.033e-03 2.420e-05 +Halite 0.00 1.58 1.58 2.218e-01 2.253e-01 3.498e-03 +Hexahydrite -0.49 -2.06 -1.57 0.000e+00 0 0.000e+00 +Kieserite -0.94 -1.21 -0.27 0.000e+00 0 0.000e+00 +Polyhalite 0.00 -13.74 -13.74 7.023e-04 9.440e-04 2.417e-04 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 4.095e-02 4.401e-04 + C 5.708e-03 6.135e-05 + Ca 5.301e-03 5.698e-05 + Cl 6.299e+00 6.771e-02 + K 2.858e-01 3.072e-03 + Mg 2.524e+00 2.713e-02 + Na 2.226e+00 2.393e-02 + S 4.992e-01 5.366e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.329 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 191562 + Density (g/cm³) = 1.25141 + Volume (L) = 0.01201 + Activity of water = 0.676 + Ionic strength (mol/kgw) = 1.047e+01 + Mass of water (kg) = 1.075e-02 + Total alkalinity (eq/kg) = 1.212e-02 + Total CO2 (mol/kg) = 5.708e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.359e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.47 + Iterations = 8 + Gamma iterations = 3 + Osmotic coefficient = 1.82649 + Density of water = 0.99704 + Total H = 1.193225e+00 + Total O = 6.182624e-01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 3.254e-06 1.461e-07 -5.488 -6.835 -1.348 10.33 + H+ 2.434e-09 4.686e-08 -8.614 -7.329 1.284 0.00 + H2O 5.551e+01 6.764e-01 1.744 -0.170 0.000 18.07 +Br 4.095e-02 + Br- 4.095e-02 5.233e-02 -1.388 -1.281 0.107 26.49 +C(4) 5.708e-03 + MgCO3 4.418e-03 4.418e-03 -2.355 -2.355 0.000 -17.09 + HCO3- 8.652e-04 7.076e-05 -3.063 -4.150 -1.087 45.09 + CO3-2 4.216e-04 6.915e-08 -3.375 -7.160 -3.785 14.24 + CO2 2.856e-06 1.076e-05 -5.544 -4.968 0.576 34.43 +Ca 5.301e-03 + Ca+2 5.301e-03 4.558e-02 -2.276 -1.341 0.934 -12.59 +Cl 6.299e+00 + Cl- 6.299e+00 4.639e+00 0.799 0.666 -0.133 20.64 +K 2.858e-01 + K+ 2.858e-01 3.465e-01 -0.544 -0.460 0.084 14.06 +Mg 2.524e+00 + Mg+2 2.518e+00 7.540e+01 0.401 1.877 1.476 -15.86 + MgCO3 4.418e-03 4.418e-03 -2.355 -2.355 0.000 -17.09 + MgOH+ 1.575e-03 1.690e-03 -2.803 -2.772 0.030 (0) +Na 2.226e+00 + Na+ 2.226e+00 8.226e+00 0.348 0.915 0.568 2.11 +S(6) 4.992e-01 + SO4-2 4.992e-01 1.203e-03 -0.302 -2.920 -2.618 30.13 + HSO4- 5.815e-09 5.370e-09 -8.235 -8.270 -0.035 42.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Anhydrite -0.01 -4.26 -4.25 CaSO4 + Aragonite -0.28 -8.50 -8.22 CaCO3 + Arcanite -1.96 -3.84 -1.88 K2SO4 + Artinite 1.08 20.74 19.66 Mg2CO3(OH)2:3H2O + Bischofite -2.40 2.19 4.59 MgCl2:6H2O + Bloedite -0.46 -2.81 -2.35 Na2Mg(SO4)2:4H2O + Brucite -0.91 -11.79 -10.88 Mg(OH)2 + Burkeite -6.74 -7.51 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.50 -8.50 CaCO3 + Carnallite -2.03 2.40 4.42 KMgCl3:6H2O + CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 + Dolomite 3.30 -13.78 -17.08 CaMg(CO3)2 + Epsomite -0.38 -2.23 -1.85 MgSO4:7H2O + Gaylussite -5.26 -14.68 -9.42 CaNa2(CO3)2:5H2O + Glaserite -2.50 -6.30 -3.80 NaK3(SO4)2 + Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2 + Goergeyite 4.05 -25.31 -29.37 K2Ca5(SO4)6H2O + Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O + H2O(g) -1.67 -0.17 1.50 H2O + Halite 0.00 1.58 1.58 NaCl + Hexahydrite -0.49 -2.06 -1.57 MgSO4:6H2O + Huntite 6.76 17.01 10.24 CaMg3(CO3)4 + Kainite -1.15 -1.35 -0.19 KMgClSO4:3H2O + Kalicinite -5.01 -14.95 -9.94 KHCO3 + Kieserite -0.94 -1.21 -0.27 MgSO4:H2O + Labile_S -1.11 -6.78 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -0.83 -1.72 -0.89 MgSO4:4H2O + Leonite -1.58 -5.56 -3.98 K2Mg(SO4)2:4H2O + Magnesite 2.55 -5.28 -7.83 MgCO3 + MgCl2_2H2O -11.69 2.87 14.56 MgCl2:2H2O + MgCl2_4H2O -4.45 2.53 6.98 MgCl2:4H2O + Mirabilite -1.55 -2.79 -1.24 Na2SO4:10H2O + Misenite -57.29 -68.10 -10.81 K8H6(SO4)7 + Nahcolite -2.83 -13.57 -10.74 NaHCO3 + Natron -6.20 -7.03 -0.82 Na2CO3:10H2O + Nesquehonite -0.63 -5.79 -5.17 MgCO3:3H2O + Pentahydrite -0.61 -1.89 -1.28 MgSO4:5H2O + Pirssonite -4.94 -14.17 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.82 -15.01 -5.19 Ca(OH)2 + Schoenite -1.57 -5.90 -4.33 K2Mg(SO4)2:6H2O + Sylvite -0.70 0.21 0.90 KCl + Syngenite -1.84 -8.27 -6.43 K2Ca(SO4)2:H2O + Thenardite -0.79 -1.09 -0.30 Na2SO4 + Trona -7.86 -19.24 -11.38 Na3H(CO3)2:2H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 20. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 3.000e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.00 -4.25 -4.25 0.000e+00 0 0.000e+00 +Bischofite -2.35 2.25 4.59 0.000e+00 0 0.000e+00 +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 3.579e-07 +Calcite 0.00 -8.50 -8.50 3.149e-04 3.096e-04 -5.250e-06 +Carnallite -2.01 2.42 4.42 0.000e+00 0 0.000e+00 +Epsomite -0.34 -2.19 -1.85 0.000e+00 0 0.000e+00 +Glauberite -0.00 -5.35 -5.35 2.548e-03 2.049e-03 -4.992e-04 +Gypsum 0.00 -4.60 -4.60 1.033e-03 1.085e-03 5.149e-05 +Halite 0.00 1.58 1.58 2.253e-01 2.288e-01 3.484e-03 +Hexahydrite -0.45 -2.01 -1.57 0.000e+00 0 0.000e+00 +Kieserite -0.88 -1.15 -0.27 0.000e+00 0 0.000e+00 +Polyhalite 0.00 -13.74 -13.74 9.440e-04 1.174e-03 2.296e-04 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 4.316e-02 4.401e-04 + C 6.496e-03 6.624e-05 + Ca 4.976e-03 5.074e-05 + Cl 6.298e+00 6.422e-02 + K 2.562e-01 2.613e-03 + Mg 2.638e+00 2.690e-02 + Na 2.103e+00 2.144e-02 + S 5.289e-01 5.394e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.329 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 187477 + Density (g/cm³) = 1.25413 + Volume (L) = 0.01139 + Activity of water = 0.672 + Ionic strength (mol/kgw) = 1.068e+01 + Mass of water (kg) = 1.020e-02 + Total alkalinity (eq/kg) = 1.381e-02 + Total CO2 (mol/kg) = 6.496e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.359e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.54 + Iterations = 8 + Gamma iterations = 3 + Osmotic coefficient = 1.86079 + Density of water = 0.99704 + Total H = 1.132100e+00 + Total O = 5.878292e-01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 3.539e-06 1.448e-07 -5.451 -6.839 -1.388 10.59 + H+ 2.303e-09 4.693e-08 -8.638 -7.329 1.309 0.00 + H2O 5.551e+01 6.717e-01 1.744 -0.173 0.000 18.07 +Br 4.316e-02 + Br- 4.316e-02 5.613e-02 -1.365 -1.251 0.114 26.50 +C(4) 6.496e-03 + MgCO3 5.074e-03 5.074e-03 -2.295 -2.295 0.000 -17.09 + HCO3- 9.208e-04 7.015e-05 -3.036 -4.154 -1.118 45.46 + CO3-2 4.977e-04 6.844e-08 -3.303 -7.165 -3.862 14.48 + CO2 2.795e-06 1.076e-05 -5.554 -4.968 0.585 34.43 +Ca 4.976e-03 + Ca+2 4.976e-03 4.605e-02 -2.303 -1.337 0.966 -12.51 +Cl 6.298e+00 + Cl- 6.298e+00 4.680e+00 0.799 0.670 -0.129 20.66 +K 2.562e-01 + K+ 2.562e-01 3.182e-01 -0.591 -0.497 0.094 14.15 +Mg 2.638e+00 + Mg+2 2.631e+00 8.750e+01 0.420 1.942 1.522 -15.77 + MgCO3 5.074e-03 5.074e-03 -2.295 -2.295 0.000 -17.09 + MgOH+ 1.739e-03 1.944e-03 -2.760 -2.711 0.048 (0) +Na 2.103e+00 + Na+ 2.103e+00 8.153e+00 0.323 0.911 0.589 2.15 +S(6) 5.289e-01 + SO4-2 5.289e-01 1.208e-03 -0.277 -2.918 -2.641 30.29 + HSO4- 5.622e-09 5.399e-09 -8.250 -8.268 -0.018 42.41 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Anhydrite -0.00 -4.25 -4.25 CaSO4 + Aragonite -0.28 -8.50 -8.22 CaCO3 + Arcanite -2.03 -3.91 -1.88 K2SO4 + Artinite 1.19 20.85 19.66 Mg2CO3(OH)2:3H2O + Bischofite -2.35 2.25 4.59 MgCl2:6H2O + Bloedite -0.42 -2.76 -2.35 Na2Mg(SO4)2:4H2O + Brucite -0.86 -11.74 -10.88 Mg(OH)2 + Burkeite -6.76 -7.53 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.50 -8.50 CaCO3 + Carnallite -2.01 2.42 4.42 KMgCl3:6H2O + CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 + Dolomite 3.36 -13.72 -17.08 CaMg(CO3)2 + Epsomite -0.34 -2.19 -1.85 MgSO4:7H2O + Gaylussite -5.29 -14.71 -9.42 CaNa2(CO3)2:5H2O + Glaserite -2.61 -6.42 -3.80 NaK3(SO4)2 + Glauberite -0.00 -5.35 -5.35 Na2Ca(SO4)2 + Goergeyite 4.01 -25.36 -29.37 K2Ca5(SO4)6H2O + Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O + H2O(g) -1.68 -0.17 1.50 H2O + Halite 0.00 1.58 1.58 NaCl + Hexahydrite -0.45 -2.01 -1.57 MgSO4:6H2O + Huntite 6.95 17.19 10.24 CaMg3(CO3)4 + Kainite -1.13 -1.32 -0.19 KMgClSO4:3H2O + Kalicinite -5.05 -14.99 -9.94 KHCO3 + Kieserite -0.88 -1.15 -0.27 MgSO4:H2O + Labile_S -1.12 -6.79 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -0.78 -1.67 -0.89 MgSO4:4H2O + Leonite -1.60 -5.58 -3.98 K2Mg(SO4)2:4H2O + Magnesite 2.61 -5.22 -7.83 MgCO3 + MgCl2_2H2O -11.62 2.94 14.56 MgCl2:2H2O + MgCl2_4H2O -4.39 2.59 6.98 MgCl2:4H2O + Mirabilite -1.58 -2.82 -1.24 Na2SO4:10H2O + Misenite -57.57 -68.38 -10.81 K8H6(SO4)7 + Nahcolite -2.84 -13.58 -10.74 NaHCO3 + Natron -6.25 -7.07 -0.82 Na2CO3:10H2O + Nesquehonite -0.57 -5.74 -5.17 MgCO3:3H2O + Pentahydrite -0.56 -1.84 -1.28 MgSO4:5H2O + Pirssonite -4.96 -14.19 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.82 -15.01 -5.19 Ca(OH)2 + Schoenite -1.60 -5.93 -4.33 K2Mg(SO4)2:6H2O + Sylvite -0.73 0.17 0.90 KCl + Syngenite -1.91 -8.34 -6.43 K2Ca(SO4)2:H2O + Thenardite -0.80 -1.10 -0.30 Na2SO4 + Trona -7.89 -19.27 -11.38 Na3H(CO3)2:2H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 21. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 3.000e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite 0.00 -4.25 -4.25 0.000e+00 1.200e-03 1.200e-03 +Bischofite -2.29 2.30 4.59 0.000e+00 0 0.000e+00 +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 4.124e-07 +Calcite 0.00 -8.50 -8.50 3.096e-04 3.026e-04 -7.062e-06 +Carnallite -1.98 2.44 4.42 0.000e+00 0 0.000e+00 +Epsomite -0.29 -2.14 -1.85 0.000e+00 0 0.000e+00 +Glauberite 0.00 -5.35 -5.35 2.049e-03 1.552e-03 -4.966e-04 +Gypsum -0.00 -4.60 -4.60 1.085e-03 0 -1.085e-03 +Halite 0.00 1.58 1.58 2.288e-01 2.321e-01 3.242e-03 +Hexahydrite -0.39 -1.96 -1.57 0.000e+00 0 0.000e+00 +Kieserite -0.81 -1.08 -0.27 0.000e+00 0 0.000e+00 +Polyhalite 0.00 -13.74 -13.74 1.174e-03 1.371e-03 1.973e-04 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 4.542e-02 4.401e-04 + C 7.523e-03 7.289e-05 + Ca 4.611e-03 4.468e-05 + Cl 6.294e+00 6.098e-02 + K 2.289e-01 2.218e-03 + Mg 2.756e+00 2.670e-02 + Na 1.981e+00 1.920e-02 + S 5.659e-01 5.483e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.331 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 183236 + Density (g/cm³) = 1.25741 + Volume (L) = 0.01081 + Activity of water = 0.666 + Ionic strength (mol/kgw) = 1.091e+01 + Mass of water (kg) = 9.689e-03 + Total alkalinity (eq/kg) = 1.599e-02 + Total CO2 (mol/kg) = 7.523e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.359e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.60 + Iterations = 10 + Gamma iterations = 4 + Osmotic coefficient = 1.89626 + Density of water = 0.99704 + Total H = 1.075650e+00 + Total O = 5.599801e-01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 3.878e-06 1.445e-07 -5.411 -6.840 -1.429 10.86 + H+ 2.157e-09 4.669e-08 -8.666 -7.331 1.335 0.00 + H2O 5.551e+01 6.665e-01 1.744 -0.176 0.000 18.07 +Br 4.542e-02 + Br- 4.542e-02 6.020e-02 -1.343 -1.220 0.122 26.51 +C(4) 7.523e-03 + MgCO3 5.931e-03 5.931e-03 -2.227 -2.227 0.000 -17.09 + HCO3- 9.926e-04 6.997e-05 -3.003 -4.155 -1.152 45.86 + CO3-2 5.965e-04 6.862e-08 -3.224 -7.164 -3.939 14.73 + CO2 2.727e-06 1.076e-05 -5.564 -4.968 0.596 34.43 +Ca 4.611e-03 + Ca+2 4.611e-03 4.593e-02 -2.336 -1.338 0.998 -12.42 +Cl 6.294e+00 + Cl- 6.294e+00 4.725e+00 0.799 0.674 -0.125 20.69 +K 2.289e-01 + K+ 2.289e-01 2.914e-01 -0.640 -0.535 0.105 14.25 +Mg 2.756e+00 + Mg+2 2.748e+00 1.020e+02 0.439 2.009 1.570 -15.68 + MgCO3 5.931e-03 5.931e-03 -2.227 -2.227 0.000 -17.09 + MgOH+ 1.938e-03 2.260e-03 -2.713 -2.646 0.067 (0) +Na 1.981e+00 + Na+ 1.981e+00 8.076e+00 0.297 0.907 0.610 2.18 +S(6) 5.659e-01 + SO4-2 5.659e-01 1.221e-03 -0.247 -2.913 -2.666 30.45 + HSO4- 5.439e-09 5.430e-09 -8.264 -8.265 -0.001 42.42 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Anhydrite 0.00 -4.25 -4.25 CaSO4 + Aragonite -0.28 -8.50 -8.22 CaCO3 + Arcanite -2.10 -3.98 -1.88 K2SO4 + Artinite 1.31 20.97 19.66 Mg2CO3(OH)2:3H2O + Bischofite -2.29 2.30 4.59 MgCl2:6H2O + Bloedite -0.36 -2.71 -2.35 Na2Mg(SO4)2:4H2O + Brucite -0.79 -11.67 -10.88 Mg(OH)2 + Burkeite -6.78 -7.55 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.50 -8.50 CaCO3 + Carnallite -1.98 2.44 4.42 KMgCl3:6H2O + CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 + Dolomite 3.43 -13.66 -17.08 CaMg(CO3)2 + Epsomite -0.29 -2.14 -1.85 MgSO4:7H2O + Gaylussite -5.31 -14.73 -9.42 CaNa2(CO3)2:5H2O + Glaserite -2.72 -6.53 -3.80 NaK3(SO4)2 + Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2 + Goergeyite 3.95 -25.42 -29.37 K2Ca5(SO4)6H2O + Gypsum -0.00 -4.60 -4.60 CaSO4:2H2O + H2O(g) -1.68 -0.18 1.50 H2O + Halite 0.00 1.58 1.58 NaCl + Hexahydrite -0.39 -1.96 -1.57 MgSO4:6H2O + Huntite 7.15 17.39 10.24 CaMg3(CO3)4 + Kainite -1.10 -1.29 -0.19 KMgClSO4:3H2O + Kalicinite -5.09 -15.03 -9.94 KHCO3 + Kieserite -0.81 -1.08 -0.27 MgSO4:H2O + Labile_S -1.13 -6.80 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -0.72 -1.61 -0.89 MgSO4:4H2O + Leonite -1.61 -5.59 -3.98 K2Mg(SO4)2:4H2O + Magnesite 2.68 -5.15 -7.83 MgCO3 + MgCl2_2H2O -11.55 3.00 14.56 MgCl2:2H2O + MgCl2_4H2O -4.33 2.65 6.98 MgCl2:4H2O + Mirabilite -1.62 -2.86 -1.24 Na2SO4:10H2O + Misenite -57.86 -68.66 -10.81 K8H6(SO4)7 + Nahcolite -2.85 -13.59 -10.74 NaHCO3 + Natron -6.29 -7.11 -0.82 Na2CO3:10H2O + Nesquehonite -0.52 -5.68 -5.17 MgCO3:3H2O + Pentahydrite -0.50 -1.79 -1.28 MgSO4:5H2O + Pirssonite -4.97 -14.20 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.83 -15.02 -5.19 Ca(OH)2 + Schoenite -1.62 -5.95 -4.33 K2Mg(SO4)2:6H2O + Sylvite -0.76 0.14 0.90 KCl + Syngenite -1.98 -8.41 -6.43 K2Ca(SO4)2:H2O + Thenardite -0.80 -1.10 -0.30 Na2SO4 + Trona -7.90 -19.29 -11.38 Na3H(CO3)2:2H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 22. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 3.000e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite 0.00 -4.25 -4.25 1.200e-03 1.428e-03 2.283e-04 +Bischofite -2.23 2.36 4.59 0.000e+00 0 0.000e+00 +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 5.666e-07 +Calcite 0.00 -8.50 -8.50 3.026e-04 2.912e-04 -1.140e-05 +Carnallite -1.96 2.46 4.42 0.000e+00 0 0.000e+00 +Epsomite -0.23 -2.08 -1.85 0.000e+00 0 0.000e+00 +Glauberite -0.00 -5.35 -5.35 1.552e-03 9.538e-04 -5.985e-04 +Gypsum -0.01 -4.61 -4.60 0.000e+00 0 0.000e+00 +Halite 0.00 1.58 1.58 2.321e-01 2.356e-01 3.547e-03 +Hexahydrite -0.33 -1.90 -1.57 0.000e+00 0 0.000e+00 +Kieserite -0.73 -1.00 -0.27 0.000e+00 0 0.000e+00 +Polyhalite -0.00 -13.74 -13.74 1.371e-03 1.565e-03 1.942e-04 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 4.814e-02 4.401e-04 + C 9.159e-03 8.373e-05 + Ca 4.145e-03 3.789e-05 + Cl 6.283e+00 5.744e-02 + K 2.001e-01 1.830e-03 + Mg 2.899e+00 2.651e-02 + Na 1.843e+00 1.685e-02 + S 6.208e-01 5.675e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.338 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 178009 + Density (g/cm³) = 1.26201 + Volume (L) = 0.01020 + Activity of water = 0.660 + Ionic strength (mol/kgw) = 1.122e+01 + Mass of water (kg) = 9.142e-03 + Total alkalinity (eq/kg) = 1.944e-02 + Total CO2 (mol/kg) = 9.159e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.359e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.67 + Iterations = 8 + Gamma iterations = 3 + Osmotic coefficient = 1.93884 + Density of water = 0.99704 + Total H = 1.014873e+00 + Total O = 5.303921e-01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 4.363e-06 1.454e-07 -5.360 -6.837 -1.477 11.25 + H+ 1.967e-09 4.592e-08 -8.706 -7.338 1.368 0.00 + H2O 5.551e+01 6.599e-01 1.744 -0.181 0.000 18.07 +Br 4.814e-02 + Br- 4.814e-02 6.534e-02 -1.317 -1.185 0.133 26.52 +C(4) 9.159e-03 + MgCO3 7.298e-03 7.298e-03 -2.137 -2.137 0.000 -17.09 + HCO3- 1.105e-03 7.044e-05 -2.957 -4.152 -1.195 46.42 + CO3-2 7.532e-04 7.023e-08 -3.123 -7.153 -4.030 15.09 + CO2 2.638e-06 1.076e-05 -5.579 -4.968 0.611 34.43 +Ca 4.145e-03 + Ca+2 4.145e-03 4.488e-02 -2.383 -1.348 1.035 -12.31 +Cl 6.283e+00 + Cl- 6.283e+00 4.780e+00 0.798 0.679 -0.119 20.72 +K 2.001e-01 + K+ 2.001e-01 2.623e-01 -0.699 -0.581 0.117 14.38 +Mg 2.899e+00 + Mg+2 2.890e+00 1.226e+02 0.461 2.089 1.628 -15.55 + MgCO3 7.298e-03 7.298e-03 -2.137 -2.137 0.000 -17.09 + MgOH+ 2.230e-03 2.736e-03 -2.652 -2.563 0.089 (0) +Na 1.843e+00 + Na+ 1.843e+00 7.983e+00 0.265 0.902 0.637 2.24 +S(6) 6.208e-01 + SO4-2 6.208e-01 1.249e-03 -0.207 -2.903 -2.696 30.68 + HSO4- 5.238e-09 5.466e-09 -8.281 -8.262 0.018 42.44 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Anhydrite 0.00 -4.25 -4.25 CaSO4 + Aragonite -0.28 -8.50 -8.22 CaCO3 + Arcanite -2.19 -4.07 -1.88 K2SO4 + Artinite 1.48 21.14 19.66 Mg2CO3(OH)2:3H2O + Bischofite -2.23 2.36 4.59 MgCl2:6H2O + Bloedite -0.29 -2.64 -2.35 Na2Mg(SO4)2:4H2O + Brucite -0.71 -11.59 -10.88 Mg(OH)2 + Burkeite -6.78 -7.55 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.50 -8.50 CaCO3 + Carnallite -1.96 2.46 4.42 KMgCl3:6H2O + CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 + Dolomite 3.52 -13.57 -17.08 CaMg(CO3)2 + Epsomite -0.23 -2.08 -1.85 MgSO4:7H2O + Gaylussite -5.33 -14.75 -9.42 CaNa2(CO3)2:5H2O + Glaserite -2.85 -6.65 -3.80 NaK3(SO4)2 + Glauberite -0.00 -5.35 -5.35 Na2Ca(SO4)2 + Goergeyite 3.87 -25.50 -29.37 K2Ca5(SO4)6H2O + Gypsum -0.01 -4.61 -4.60 CaSO4:2H2O + H2O(g) -1.68 -0.18 1.50 H2O + Halite 0.00 1.58 1.58 NaCl + Hexahydrite -0.33 -1.90 -1.57 MgSO4:6H2O + Huntite 7.42 17.66 10.24 CaMg3(CO3)4 + Kainite -1.07 -1.26 -0.19 KMgClSO4:3H2O + Kalicinite -5.13 -15.07 -9.94 KHCO3 + Kieserite -0.73 -1.00 -0.27 MgSO4:H2O + Labile_S -1.14 -6.81 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -0.65 -1.54 -0.89 MgSO4:4H2O + Leonite -1.62 -5.60 -3.98 K2Mg(SO4)2:4H2O + Magnesite 2.77 -5.06 -7.83 MgCO3 + MgCl2_2H2O -11.47 3.09 14.56 MgCl2:2H2O + MgCl2_4H2O -4.25 2.73 6.98 MgCl2:4H2O + Mirabilite -1.66 -2.90 -1.24 Na2SO4:10H2O + Misenite -58.19 -69.00 -10.81 K8H6(SO4)7 + Nahcolite -2.85 -13.59 -10.74 NaHCO3 + Natron -6.33 -7.15 -0.82 Na2CO3:10H2O + Nesquehonite -0.44 -5.61 -5.17 MgCO3:3H2O + Pentahydrite -0.43 -1.72 -1.28 MgSO4:5H2O + Pirssonite -4.98 -14.21 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.83 -15.02 -5.19 Ca(OH)2 + Schoenite -1.64 -5.96 -4.33 K2Mg(SO4)2:6H2O + Sylvite -0.80 0.10 0.90 KCl + Syngenite -2.07 -8.50 -6.43 K2Ca(SO4)2:H2O + Thenardite -0.80 -1.10 -0.30 Na2SO4 + Trona -7.92 -19.30 -11.38 Na3H(CO3)2:2H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 23. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 3.000e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite 0.00 -4.25 -4.25 1.428e-03 1.738e-03 3.101e-04 +Bischofite -2.16 2.44 4.59 0.000e+00 0 0.000e+00 +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 7.012e-07 +Calcite 0.00 -8.50 -8.50 2.912e-04 2.754e-04 -1.574e-05 +Carnallite -1.94 2.49 4.42 0.000e+00 0 0.000e+00 +Epsomite -0.16 -2.01 -1.85 0.000e+00 0 0.000e+00 +Glauberite 0.00 -5.35 -5.35 9.538e-04 3.122e-04 -6.416e-04 +Gypsum -0.02 -4.62 -4.60 0.000e+00 0 0.000e+00 +Halite 0.00 1.58 1.58 2.356e-01 2.392e-01 3.565e-03 +Hexahydrite -0.26 -1.83 -1.57 0.000e+00 0 0.000e+00 +Kieserite -0.63 -0.90 -0.27 0.000e+00 0 0.000e+00 +Polyhalite 0.00 -13.74 -13.74 1.565e-03 1.742e-03 1.768e-04 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 5.121e-02 4.401e-04 + C 1.149e-02 9.877e-05 + Ca 3.669e-03 3.153e-05 + Cl 6.268e+00 5.387e-02 + K 1.717e-01 1.476e-03 + Mg 3.063e+00 2.633e-02 + Na 1.695e+00 1.456e-02 + S 6.912e-01 5.941e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.347 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 172130 + Density (g/cm³) = 1.26782 + Volume (L) = 0.00958 + Activity of water = 0.652 + Ionic strength (mol/kgw) = 1.159e+01 + Mass of water (kg) = 8.595e-03 + Total alkalinity (eq/kg) = 2.434e-02 + Total CO2 (mol/kg) = 1.149e-02 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.359e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.75 + Iterations = 8 + Gamma iterations = 3 + Osmotic coefficient = 1.98737 + Density of water = 0.99704 + Total H = 9.541661e-01 + Total O = 5.011480e-01 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 4.978e-06 1.466e-07 -5.303 -6.834 -1.531 11.70 + H+ 1.763e-09 4.503e-08 -8.754 -7.347 1.407 0.00 + H2O 5.551e+01 6.520e-01 1.744 -0.186 0.000 18.07 +Br 5.121e-02 + Br- 5.121e-02 7.146e-02 -1.291 -1.146 0.145 26.54 +C(4) 1.149e-02 + MgCO3 9.255e-03 9.255e-03 -2.034 -2.034 0.000 -17.09 + HCO3- 1.256e-03 7.098e-05 -2.901 -4.149 -1.248 47.08 + CO3-2 9.775e-04 7.219e-08 -3.010 -7.142 -4.132 15.50 + CO2 2.531e-06 1.076e-05 -5.597 -4.968 0.629 34.43 +Ca 3.669e-03 + Ca+2 3.669e-03 4.366e-02 -2.435 -1.360 1.076 -12.17 +Cl 6.268e+00 + Cl- 6.268e+00 4.846e+00 0.797 0.685 -0.112 20.75 +K 1.717e-01 + K+ 1.717e-01 2.325e-01 -0.765 -0.634 0.132 14.54 +Mg 3.063e+00 + Mg+2 3.051e+00 1.513e+02 0.485 2.180 1.695 -15.39 + MgCO3 9.255e-03 9.255e-03 -2.034 -2.034 0.000 -17.09 + MgOH+ 2.615e-03 3.401e-03 -2.582 -2.468 0.114 (0) +Na 1.695e+00 + Na+ 1.695e+00 7.874e+00 0.229 0.896 0.667 2.30 +S(6) 6.912e-01 + SO4-2 6.912e-01 1.284e-03 -0.160 -2.891 -2.731 30.94 + HSO4- 5.034e-09 5.508e-09 -8.298 -8.259 0.039 42.46 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Anhydrite 0.00 -4.25 -4.25 CaSO4 + Aragonite -0.28 -8.50 -8.22 CaCO3 + Arcanite -2.28 -4.16 -1.88 K2SO4 + Artinite 1.66 21.32 19.66 Mg2CO3(OH)2:3H2O + Bischofite -2.16 2.44 4.59 MgCl2:6H2O + Bloedite -0.21 -2.55 -2.35 Na2Mg(SO4)2:4H2O + Brucite -0.61 -11.49 -10.88 Mg(OH)2 + Burkeite -6.78 -7.55 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.50 -8.50 CaCO3 + Carnallite -1.94 2.49 4.42 KMgCl3:6H2O + CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 + Dolomite 3.62 -13.46 -17.08 CaMg(CO3)2 + Epsomite -0.16 -2.01 -1.85 MgSO4:7H2O + Gaylussite -5.36 -14.78 -9.42 CaNa2(CO3)2:5H2O + Glaserite -2.98 -6.79 -3.80 NaK3(SO4)2 + Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2 + Goergeyite 3.77 -25.60 -29.37 K2Ca5(SO4)6H2O + Gypsum -0.02 -4.62 -4.60 CaSO4:2H2O + H2O(g) -1.69 -0.19 1.50 H2O + Halite 0.00 1.58 1.58 NaCl + Hexahydrite -0.26 -1.83 -1.57 MgSO4:6H2O + Huntite 7.73 17.97 10.24 CaMg3(CO3)4 + Kainite -1.02 -1.22 -0.19 KMgClSO4:3H2O + Kalicinite -5.18 -15.12 -9.94 KHCO3 + Kieserite -0.63 -0.90 -0.27 MgSO4:H2O + Labile_S -1.15 -6.82 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -0.57 -1.45 -0.89 MgSO4:4H2O + Leonite -1.63 -5.61 -3.98 K2Mg(SO4)2:4H2O + Magnesite 2.87 -4.96 -7.83 MgCO3 + MgCl2_2H2O -11.38 3.18 14.56 MgCl2:2H2O + MgCl2_4H2O -4.17 2.81 6.98 MgCl2:4H2O + Mirabilite -1.72 -2.96 -1.24 Na2SO4:10H2O + Misenite -58.58 -69.39 -10.81 K8H6(SO4)7 + Nahcolite -2.85 -13.59 -10.74 NaHCO3 + Natron -6.38 -7.21 -0.82 Na2CO3:10H2O + Nesquehonite -0.35 -5.52 -5.17 MgCO3:3H2O + Pentahydrite -0.36 -1.64 -1.28 MgSO4:5H2O + Pirssonite -4.99 -14.22 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.84 -15.03 -5.19 Ca(OH)2 + Schoenite -1.66 -5.98 -4.33 K2Mg(SO4)2:6H2O + Sylvite -0.85 0.05 0.90 KCl + Syngenite -2.17 -8.60 -6.43 K2Ca(SO4)2:H2O + Thenardite -0.80 -1.10 -0.30 Na2SO4 + Trona -7.93 -19.31 -11.38 Na3H(CO3)2:2H2O + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + +------------------------------- +End of Run after 0.057 Seconds. +------------------------------- + diff --git a/phreeqc3-examples/ex18 b/phreeqc3-examples/ex18 new file mode 100644 index 00000000..ab5462ca --- /dev/null +++ b/phreeqc3-examples/ex18 @@ -0,0 +1,69 @@ +TITLE Example 18.--Inverse modeling of Madison aquifer +SOLUTION 1 Recharge number 3 + units mmol/kgw + temp 9.9 + pe 0. + pH 7.55 + Ca 1.2 + Mg 1.01 + Na 0.02 + K 0.02 + Fe(2) 0.001 + Cl 0.02 + S(6) 0.16 + S(-2) 0 + C(4) 4.30 + -i 13C -7.0 1.4 + -i 34S 9.7 0.9 +SOLUTION 2 Mysse + units mmol/kgw + temp 63. + pH 6.61 + pe 0. + redox S(6)/S(-2) + Ca 11.28 + Mg 4.54 + Na 31.89 + K 2.54 + Fe(2) 0.0004 + Cl 17.85 + S(6) 19.86 + S(-2) 0.26 + C(4) 6.87 + -i 13C -2.3 0.2 + -i 34S(6) 16.3 1.5 + -i 34S(-2) -22.1 7 +INVERSE_MODELING 1 + -solutions 1 2 + -uncertainty 0.05 + -range + -isotopes + 13C + 34S + -balances + Fe(2) 1.0 + ph 0.1 + -phases + Dolomite dis 13C 3.0 2 + Calcite pre 13C -1.5 1 + Anhydrite dis 34S 13.5 2 + CH2O dis 13C -25.0 5 + Goethite + Pyrite pre 34S -22. 2 + CaX2 pre + Ca.75Mg.25X2 pre + MgX2 pre + NaX + Halite + Sylvite +PHASES + Sylvite + KCl = K+ + Cl- + -log_k 0.0 + CH2O + CH2O + H2O = CO2 + 4H+ + 4e- + -log_k 0.0 +EXCHANGE_SPECIES + 0.75Ca+2 + 0.25Mg+2 + 2X- = Ca.75Mg.25X2 + log_k 0.0 +END diff --git a/phreeqc3-examples/ex18.out b/phreeqc3-examples/ex18.out new file mode 100644 index 00000000..72831b48 --- /dev/null +++ b/phreeqc3-examples/ex18.out @@ -0,0 +1,566 @@ + Input file: ../examples/ex18 + Output file: ex18.out +Database file: ../database/phreeqc.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Example 18.--Inverse modeling of Madison aquifer + SOLUTION 1 Recharge number 3 + units mmol/kgw + temp 9.9 + pe 0. + pH 7.55 + Ca 1.2 + Mg 1.01 + Na 0.02 + K 0.02 + Fe(2) 0.001 + Cl 0.02 + S(6) 0.16 + S(-2) 0 + C(4) 4.30 + isotope 13C -7.0 1.4 + isotope 34S 9.7 0.9 + SOLUTION 2 Mysse + units mmol/kgw + temp 63. + pH 6.61 + pe 0. + redox S(6)/S(-2) + Ca 11.28 + Mg 4.54 + Na 31.89 + K 2.54 + Fe(2) 0.0004 + Cl 17.85 + S(6) 19.86 + S(-2) 0.26 + C(4) 6.87 + isotope 13C -2.3 0.2 + isotope 34S(6) 16.3 1.5 + isotope 34S(-2) -22.1 7 + INVERSE_MODELING 1 + solutions 1 2 + uncertainty 0.05 + range + isotopes + 13C + 34S + balances + Fe(2) 1.0 + ph 0.1 + phases + Dolomite dis 13C 3.0 2 + Calcite pre 13C -1.5 1 + Anhydrite dis 34S 13.5 2 + CH2O dis 13C -25.0 5 + Goethite + Pyrite pre 34S -22. 2 + CaX2 pre + Ca.75Mg.25X2 pre + MgX2 pre + NaX + Halite + Sylvite + PHASES + Sylvite + KCl = K+ + Cl- + log_k 0.0 + CH2O + CH2O + H2O = CO2 + 4H+ + 4e- + log_k 0.0 + EXCHANGE_SPECIES + 0.75Ca+2 + 0.25Mg+2 + 2X- = Ca.75Mg.25X2 + log_k 0.0 + END +----- +TITLE +----- + + Example 18.--Inverse modeling of Madison aquifer + +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. Recharge number 3 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C(4) 4.300e-03 4.300e-03 + Ca 1.200e-03 1.200e-03 + Cl 2.000e-05 2.000e-05 + Fe(2) 1.000e-06 1.000e-06 + K 2.000e-05 2.000e-05 + Mg 1.010e-03 1.010e-03 + Na 2.000e-05 2.000e-05 + S(6) 1.600e-04 1.600e-04 + +----------------------------Description of solution---------------------------- + + pH = 7.550 + pe = 0.000 + Specific Conductance (µS/cm, 10°C) = 270 + Density (g/cm³) = 0.99999 + Volume (L) = 1.00035 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 6.547e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 4.016e-03 + Total CO2 (mol/kg) = 4.300e-03 + Temperature (°C) = 9.90 + Electrical balance (eq) = 1.061e-04 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.24 + Iterations = 8 + Total H = 1.110164e+02 + Total O = 5.551946e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.126e-07 1.034e-07 -6.948 -6.985 -0.037 -4.98 + H+ 3.038e-08 2.818e-08 -7.517 -7.550 -0.033 0.00 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.02 +C(4) 4.300e-03 + HCO3- 3.929e-03 3.622e-03 -2.406 -2.441 -0.035 23.19 + CO2 2.970e-04 2.974e-04 -3.527 -3.527 0.001 33.66 + MgHCO3+ 3.098e-05 2.848e-05 -4.509 -4.545 -0.036 4.93 + CaHCO3+ 3.026e-05 2.793e-05 -4.519 -4.554 -0.035 8.96 + CO3-2 5.766e-06 4.167e-06 -5.239 -5.380 -0.141 -7.22 + CaCO3 4.729e-06 4.736e-06 -5.325 -5.325 0.001 -14.66 + MgCO3 2.207e-06 2.210e-06 -5.656 -5.656 0.001 -17.07 + FeHCO3+ 2.086e-07 1.919e-07 -6.681 -6.717 -0.036 (0) + FeCO3 5.287e-08 5.295e-08 -7.277 -7.276 0.001 (0) + NaHCO3 4.088e-08 4.095e-08 -7.388 -7.388 0.001 1.80 + (CO2)2 9.408e-10 9.423e-10 -9.026 -9.026 0.001 67.31 + NaCO3- 6.948e-10 6.391e-10 -9.158 -9.194 -0.036 -2.99 +Ca 1.200e-03 + Ca+2 1.152e-03 8.322e-04 -2.939 -3.080 -0.141 -18.31 + CaHCO3+ 3.026e-05 2.793e-05 -4.519 -4.554 -0.035 8.96 + CaSO4 1.288e-05 1.290e-05 -4.890 -4.889 0.001 6.78 + CaCO3 4.729e-06 4.736e-06 -5.325 -5.325 0.001 -14.66 + CaOH+ 5.327e-09 4.900e-09 -8.274 -8.310 -0.036 (0) + CaHSO4+ 2.152e-12 1.980e-12 -11.667 -11.703 -0.036 (0) +Cl 2.000e-05 + Cl- 2.000e-05 1.838e-05 -4.699 -4.736 -0.037 17.40 + FeCl+ 1.461e-11 1.344e-11 -10.835 -10.872 -0.036 (0) +Fe(2) 1.000e-06 + Fe+2 7.296e-07 5.297e-07 -6.137 -6.276 -0.139 -23.20 + FeHCO3+ 2.086e-07 1.919e-07 -6.681 -6.717 -0.036 (0) + FeCO3 5.287e-08 5.295e-08 -7.277 -7.276 0.001 (0) + FeSO4 6.907e-09 6.917e-09 -8.161 -8.160 0.001 39.09 + FeOH+ 1.965e-09 1.811e-09 -8.707 -8.742 -0.036 (0) + FeCl+ 1.461e-11 1.344e-11 -10.835 -10.872 -0.036 (0) + Fe(OH)2 1.369e-13 1.371e-13 -12.864 -12.863 0.001 (0) + FeHSO4+ 1.370e-15 1.260e-15 -14.863 -14.900 -0.036 (0) + Fe(OH)3- 1.677e-16 1.545e-16 -15.775 -15.811 -0.036 (0) +H(0) 1.316e-18 + H2 6.579e-19 6.588e-19 -18.182 -18.181 0.001 28.63 +K 2.000e-05 + K+ 1.999e-05 1.837e-05 -4.699 -4.736 -0.037 8.43 + KSO4- 1.042e-08 9.604e-09 -7.982 -8.018 -0.035 33.57 +Mg 1.010e-03 + Mg+2 9.661e-04 7.009e-04 -3.015 -3.154 -0.139 -21.10 + MgHCO3+ 3.098e-05 2.848e-05 -4.509 -4.545 -0.036 4.93 + MgSO4 1.070e-05 1.071e-05 -4.971 -4.970 0.001 5.11 + MgCO3 2.207e-06 2.210e-06 -5.656 -5.656 0.001 -17.07 + MgOH+ 2.324e-08 2.147e-08 -7.634 -7.668 -0.034 (0) +Na 2.000e-05 + Na+ 1.995e-05 1.837e-05 -4.700 -4.736 -0.036 -2.42 + NaHCO3 4.088e-08 4.095e-08 -7.388 -7.388 0.001 1.80 + NaSO4- 8.867e-09 8.175e-09 -8.052 -8.087 -0.035 14.34 + NaCO3- 6.948e-10 6.391e-10 -9.158 -9.194 -0.036 -2.99 + NaOH 1.897e-22 1.900e-22 -21.722 -21.721 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -61.151 -61.151 0.001 28.94 +S(6) 1.600e-04 + SO4-2 1.364e-04 9.822e-05 -3.865 -4.008 -0.143 11.87 + CaSO4 1.288e-05 1.290e-05 -4.890 -4.889 0.001 6.78 + MgSO4 1.070e-05 1.071e-05 -4.971 -4.970 0.001 5.11 + KSO4- 1.042e-08 9.604e-09 -7.982 -8.018 -0.035 33.57 + NaSO4- 8.867e-09 8.175e-09 -8.052 -8.087 -0.035 14.34 + FeSO4 6.907e-09 6.917e-09 -8.161 -8.160 0.001 39.09 + HSO4- 2.151e-10 1.978e-10 -9.667 -9.704 -0.036 38.92 + CaHSO4+ 2.152e-12 1.980e-12 -11.667 -11.703 -0.036 (0) + FeHSO4+ 1.370e-15 1.260e-15 -14.863 -14.900 -0.036 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(283 K, 1 atm) + + Anhydrite -2.97 -7.09 -4.12 CaSO4 + Aragonite -0.20 -8.46 -8.25 CaCO3 + Calcite -0.05 -8.46 -8.41 CaCO3 + CH2O -33.73 -33.73 0.00 CH2O + CO2(g) -2.26 -3.53 -1.27 CO2 + Dolomite -0.27 -16.99 -16.72 CaMg(CO3)2 + Gypsum -2.49 -7.09 -4.60 CaSO4:2H2O + H2(g) -15.13 -18.18 -3.05 H2 + H2O(g) -1.91 -0.00 1.91 H2O + Halite -11.03 -9.47 1.56 NaCl + Melanterite -7.87 -10.28 -2.41 FeSO4:7H2O + O2(g) -58.39 -61.15 -2.76 O2 + Siderite -0.86 -11.66 -10.79 FeCO3 + Sylvite -9.47 -9.47 0.00 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 2. Mysse + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C(4) 6.870e-03 6.870e-03 + Ca 1.128e-02 1.128e-02 + Cl 1.785e-02 1.785e-02 + Fe(2) 4.000e-07 4.000e-07 + K 2.540e-03 2.540e-03 + Mg 4.540e-03 4.540e-03 + Na 3.189e-02 3.189e-02 + S(-2) 2.600e-04 2.600e-04 + S(6) 1.986e-02 1.986e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.610 + pe = 0.000 + Specific Conductance (µS/cm, 63°C) = 9945 + Density (g/cm³) = 0.98524 + Volume (L) = 1.01938 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 7.403e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 5.262e-03 + Total CO2 (mol/kg) = 6.870e-03 + Temperature (°C) = 63.00 + Electrical balance (eq) = 3.239e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 3.15 + Iterations = 8 + Total H = 1.110179e+02 + Total O = 5.560449e+01 + +---------------------------------Redox couples--------------------------------- + + Redox couple pe Eh (volts) + + S(-2)/S(6) -3.6474 -0.2433 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 5.981e-07 4.607e-07 -6.223 -6.337 -0.113 -3.62 + H+ 2.966e-07 2.455e-07 -6.528 -6.610 -0.082 0.00 + H2O 5.551e+01 9.985e-01 1.744 -0.001 0.000 18.35 +C(4) 6.870e-03 + HCO3- 4.713e-03 3.742e-03 -2.327 -2.427 -0.100 26.22 + CO2 1.781e-03 1.812e-03 -2.749 -2.742 0.007 36.36 + CaHCO3+ 2.439e-04 1.952e-04 -3.613 -3.709 -0.097 10.66 + MgHCO3+ 6.553e-05 5.092e-05 -4.184 -4.293 -0.110 6.11 + NaHCO3 4.167e-05 4.238e-05 -4.380 -4.373 0.007 1.80 + CaCO3 1.631e-05 1.659e-05 -4.787 -4.780 0.007 -14.51 + NaCO3- 3.516e-06 2.759e-06 -5.454 -5.559 -0.105 0.55 + CO3-2 2.794e-06 1.110e-06 -5.554 -5.955 -0.401 -5.31 + MgCO3 1.617e-06 1.645e-06 -5.791 -5.784 0.007 -17.09 + (CO2)2 1.628e-07 1.656e-07 -6.788 -6.781 0.007 72.72 + FeHCO3+ 1.176e-08 9.224e-09 -7.930 -8.035 -0.105 (0) + FeCO3 6.455e-10 6.566e-10 -9.190 -9.183 0.007 (0) +Ca 1.128e-02 + Ca+2 7.602e-03 3.036e-03 -2.119 -2.518 -0.399 -17.56 + CaSO4 3.418e-03 3.476e-03 -2.466 -2.459 0.007 8.42 + CaHCO3+ 2.439e-04 1.952e-04 -3.613 -3.709 -0.097 10.66 + CaCO3 1.631e-05 1.659e-05 -4.787 -4.780 0.007 -14.51 + CaHSO4+ 1.417e-08 1.112e-08 -7.849 -7.954 -0.105 (0) + CaOH+ 2.612e-09 2.050e-09 -8.583 -8.688 -0.105 (0) +Cl 1.785e-02 + Cl- 1.785e-02 1.382e-02 -1.748 -1.859 -0.111 18.29 + FeCl+ 5.994e-10 4.703e-10 -9.222 -9.328 -0.105 (0) +Fe(2) 4.000e-07 + Fe(HS)2 2.820e-07 2.869e-07 -6.550 -6.542 0.007 (0) + Fe+2 6.004e-08 2.465e-08 -7.222 -7.608 -0.387 -19.93 + FeSO4 3.991e-08 4.059e-08 -7.399 -7.392 0.007 -6.81 + FeHCO3+ 1.176e-08 9.224e-09 -7.930 -8.035 -0.105 (0) + Fe(HS)3- 4.549e-09 3.569e-09 -8.342 -8.447 -0.105 (0) + FeCO3 6.455e-10 6.566e-10 -9.190 -9.183 0.007 (0) + FeCl+ 5.994e-10 4.703e-10 -9.222 -9.328 -0.105 (0) + FeOH+ 4.985e-10 3.935e-10 -9.302 -9.405 -0.103 (0) + Fe(OH)2 2.512e-13 2.555e-13 -12.600 -12.593 0.007 (0) + FeHSO4+ 1.150e-13 9.027e-14 -12.939 -13.044 -0.105 (0) + Fe(OH)3- 6.811e-17 5.377e-17 -16.167 -16.269 -0.103 (0) +H(0) 1.182e-09 + H2 5.912e-10 6.014e-10 -9.228 -9.221 0.007 28.58 +K 2.540e-03 + K+ 2.393e-03 1.848e-03 -2.621 -2.733 -0.112 10.02 + KSO4- 1.472e-04 1.169e-04 -3.832 -3.932 -0.100 34.54 +Mg 4.540e-03 + MgSO4 2.378e-03 2.419e-03 -2.624 -2.616 0.007 6.77 + Mg+2 2.095e-03 8.661e-04 -2.679 -3.062 -0.384 -22.47 + MgHCO3+ 6.553e-05 5.092e-05 -4.184 -4.293 -0.110 6.11 + MgCO3 1.617e-06 1.645e-06 -5.791 -5.784 0.007 -17.09 + MgOH+ 3.331e-07 2.684e-07 -6.477 -6.571 -0.094 (0) +Na 3.189e-02 + Na+ 3.089e-02 2.437e-02 -1.510 -1.613 -0.103 0.10 + NaSO4- 9.526e-04 7.564e-04 -3.021 -3.121 -0.100 13.56 + NaHCO3 4.167e-05 4.238e-05 -4.380 -4.373 0.007 1.80 + NaCO3- 3.516e-06 2.759e-06 -5.454 -5.559 -0.105 0.55 + NaOH 1.104e-18 1.123e-18 -17.957 -17.950 0.007 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -63.070 -63.062 0.007 32.51 +S(-2) 2.600e-04 + HS- 1.483e-04 1.143e-04 -3.829 -3.942 -0.113 21.39 + H2S 1.111e-04 1.130e-04 -3.954 -3.947 0.007 37.26 + Fe(HS)2 2.820e-07 2.869e-07 -6.550 -6.542 0.007 (0) + Fe(HS)3- 4.549e-09 3.569e-09 -8.342 -8.447 -0.105 (0) + S-2 1.457e-09 5.656e-10 -8.837 -9.247 -0.411 (0) +S(6) 1.986e-02 + SO4-2 1.296e-02 5.000e-03 -1.887 -2.301 -0.414 17.22 + CaSO4 3.418e-03 3.476e-03 -2.466 -2.459 0.007 8.42 + MgSO4 2.378e-03 2.419e-03 -2.624 -2.616 0.007 6.77 + NaSO4- 9.526e-04 7.564e-04 -3.021 -3.121 -0.100 13.56 + KSO4- 1.472e-04 1.169e-04 -3.832 -3.932 -0.100 34.54 + HSO4- 3.882e-07 3.046e-07 -6.411 -6.516 -0.105 41.70 + FeSO4 3.991e-08 4.059e-08 -7.399 -7.392 0.007 -6.81 + CaHSO4+ 1.417e-08 1.112e-08 -7.849 -7.954 -0.105 (0) + FeHSO4+ 1.150e-13 9.027e-14 -12.939 -13.044 -0.105 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(336 K, 1 atm) + + Anhydrite -0.07 -4.82 -4.75 CaSO4 + Aragonite 0.20 -8.47 -8.67 CaCO3 + Calcite 0.32 -8.47 -8.79 CaCO3 + CH2O -14.59 -14.59 0.00 CH2O + CO2(g) -0.94 -2.74 -1.80 CO2 + Dolomite 0.38 -17.49 -17.87 CaMg(CO3)2 + FeS(ppt) -1.03 -4.94 -3.92 FeS + Gypsum -0.16 -4.82 -4.66 CaSO4:2H2O + H2(g) -6.08 -9.22 -3.14 H2 + H2O(g) -0.65 -0.00 0.65 H2O + H2S(g) -2.62 -10.55 -7.94 H2S + Halite -5.07 -3.47 1.60 NaCl + Mackinawite -0.29 -4.94 -4.65 FeS + Melanterite -8.06 -9.91 -1.85 FeSO4:7H2O + O2(g) -59.99 -63.06 -3.07 O2 + Pyrite 7.98 -9.57 -17.54 FeS2 + Siderite -2.47 -13.56 -11.10 FeCO3 + Sulfur -2.12 1.98 4.09 S + Sylvite -4.59 -4.59 0.00 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +--------------------------------------------- +Beginning of inverse modeling 1 calculations. +--------------------------------------------- + +Using Cl1 standard precision optimization routine. + +Solution 1: Recharge number 3 + + Input Delta Input+Delta + pH 7.550e+00 + 0.000e+00 = 7.550e+00 + Alkalinity 4.016e-03 + 1.061e-04 = 4.122e-03 + C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 + C(4) 4.300e-03 + 0.000e+00 = 4.300e-03 + Ca 1.200e-03 + 0.000e+00 = 1.200e-03 + Cl 2.000e-05 + 0.000e+00 = 2.000e-05 + Fe(2) 1.000e-06 + 0.000e+00 = 1.000e-06 + Fe(3) 0.000e+00 + 0.000e+00 = 0.000e+00 + H(0) 0.000e+00 + 0.000e+00 = 0.000e+00 + K 2.000e-05 + 0.000e+00 = 2.000e-05 + Mg 1.010e-03 + 0.000e+00 = 1.010e-03 + Na 2.000e-05 + 0.000e+00 = 2.000e-05 + O(0) 0.000e+00 + 0.000e+00 = 0.000e+00 + S(-2) 0.000e+00 + 0.000e+00 = 0.000e+00 + S(6) 1.600e-04 + 0.000e+00 = 1.600e-04 + X 0.000e+00 + 0.000e+00 = 0.000e+00 + 13C(-4) -7 + 0 = -7 + 13C(4) -7 + 0 = -7 + 34S(-2) 9.7 + 0 = 9.7 + 34S(6) 9.7 + 0 = 9.7 + +Solution 2: Mysse + + Input Delta Input+Delta + pH 6.610e+00 + 0.000e+00 = 6.610e+00 + Alkalinity 5.262e-03 + 0.000e+00 = 5.262e-03 + C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 + C(4) 6.870e-03 + 0.000e+00 = 6.870e-03 + Ca 1.128e-02 + 0.000e+00 = 1.128e-02 + Cl 1.785e-02 + 0.000e+00 = 1.785e-02 + Fe(2) 4.000e-07 + 0.000e+00 = 4.000e-07 + Fe(3) 0.000e+00 + 0.000e+00 = 0.000e+00 + H(0) 1.182e-09 + 0.000e+00 = 1.182e-09 + K 2.540e-03 + 0.000e+00 = 2.540e-03 + Mg 4.540e-03 + 0.000e+00 = 4.540e-03 + Na 3.189e-02 + -1.253e-03 = 3.064e-02 + O(0) 0.000e+00 + 0.000e+00 = 0.000e+00 + S(-2) 2.600e-04 + 0.000e+00 = 2.600e-04 + S(6) 1.986e-02 + 9.930e-04 = 2.085e-02 + X 0.000e+00 + 0.000e+00 = 0.000e+00 + 13C(-4) -2.3 + 0 = -2.3 + 13C(4) -2.3 + 0 = -2.3 + 34S(-2) -22.1 + 0 = -22.1 + 34S(6) 16.3 + 0 = 16.3 + +Isotopic composition of phases: + 13C Dolomite 3 + 0 = 3 + 13C Calcite -1.5 + 0 = -1.5 + 34S Anhydrite 13.5 + -0.735333 = 12.7647 + 13C CH2O -25 + 4.07955 = -20.9205 + 34S Pyrite -22 + 2 = -20 + +Solution fractions: Minimum Maximum + Solution 1 1.000e+00 9.999e-01 1.000e+00 + Solution 2 1.000e+00 1.000e+00 1.000e+00 + +Phase mole transfers: Minimum Maximum + Dolomite 1.118e-02 1.022e-02 1.193e-02 CaMg(CO3)2 + Calcite -2.404e-02 -2.597e-02 -2.115e-02 CaCO3 + Anhydrite 2.294e-02 2.040e-02 2.380e-02 CaSO4 + CH2O 4.248e-03 2.509e-03 5.833e-03 CH2O + Goethite 9.936e-04 5.218e-04 1.424e-03 FeOOH + Pyrite -9.942e-04 -1.424e-03 -5.235e-04 FeS2 + MgX2 -7.653e-03 -8.578e-03 -6.972e-03 MgX2 + NaX 1.531e-02 1.394e-02 1.716e-02 NaX + Halite 1.531e-02 1.429e-02 1.633e-02 NaCl + Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl + +Redox mole transfers: + Fe(3) 9.936e-04 + H(0) -1.182e-09 + S(-2) -2.248e-03 + +Sum of residuals (epsilons in documentation): 2.327e+00 +Sum of delta/uncertainty limit: 4.498e+00 +Maximum fractional error in element concentration: 5.000e-02 + +Model contains minimum number of phases. +=============================================================================== + + +Solution 1: Recharge number 3 + + Input Delta Input+Delta + pH 7.550e+00 + 0.000e+00 = 7.550e+00 + Alkalinity 4.016e-03 + 1.061e-04 = 4.122e-03 + C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 + C(4) 4.300e-03 + 0.000e+00 = 4.300e-03 + Ca 1.200e-03 + 0.000e+00 = 1.200e-03 + Cl 2.000e-05 + 0.000e+00 = 2.000e-05 + Fe(2) 1.000e-06 + 0.000e+00 = 1.000e-06 + Fe(3) 0.000e+00 + 0.000e+00 = 0.000e+00 + H(0) 0.000e+00 + 0.000e+00 = 0.000e+00 + K 2.000e-05 + 0.000e+00 = 2.000e-05 + Mg 1.010e-03 + 0.000e+00 = 1.010e-03 + Na 2.000e-05 + 0.000e+00 = 2.000e-05 + O(0) 0.000e+00 + 0.000e+00 = 0.000e+00 + S(-2) 0.000e+00 + 0.000e+00 = 0.000e+00 + S(6) 1.600e-04 + 0.000e+00 = 1.600e-04 + X 0.000e+00 + 0.000e+00 = 0.000e+00 + 13C(-4) -7 + 0 = -7 + 13C(4) -7 + 0 = -7 + 34S(-2) 9.7 + 0 = 9.7 + 34S(6) 9.7 + 0 = 9.7 + +Solution 2: Mysse + + Input Delta Input+Delta + pH 6.610e+00 + 0.000e+00 = 6.610e+00 + Alkalinity 5.262e-03 + 0.000e+00 = 5.262e-03 + C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 + C(4) 6.870e-03 + -3.435e-04 = 6.527e-03 + Ca 1.128e-02 + -1.232e-04 = 1.116e-02 + Cl 1.785e-02 + 0.000e+00 = 1.785e-02 + Fe(2) 4.000e-07 + 0.000e+00 = 4.000e-07 + Fe(3) 0.000e+00 + 0.000e+00 = 0.000e+00 + H(0) 1.182e-09 + 0.000e+00 = 1.182e-09 + K 2.540e-03 + 0.000e+00 = 2.540e-03 + Mg 4.540e-03 + 0.000e+00 = 4.540e-03 + Na 3.189e-02 + -1.007e-03 = 3.088e-02 + O(0) 0.000e+00 + 0.000e+00 = 0.000e+00 + S(-2) 2.600e-04 + 0.000e+00 = 2.600e-04 + S(6) 1.986e-02 + 9.930e-04 = 2.085e-02 + X 0.000e+00 + 0.000e+00 = 0.000e+00 + 13C(-4) -2.3 + 0 = -2.3 + 13C(4) -2.3 + 0 = -2.3 + 34S(-2) -22.1 + 0 = -22.1 + 34S(6) 16.3 + 0 = 16.3 + +Isotopic composition of phases: + 13C Dolomite 3 + 2 = 5 + 13C Calcite -1.5 + -1 = -2.5 + 34S Anhydrite 13.5 + -0.164871 = 13.3351 + 13C CH2O -25 + 5 = -20 + 34S Pyrite -22 + 2 = -20 + +Solution fractions: Minimum Maximum + Solution 1 1.000e+00 1.000e+00 1.000e+00 + Solution 2 1.000e+00 1.000e+00 1.000e+00 + +Phase mole transfers: Minimum Maximum + Dolomite 5.474e-03 4.995e-03 5.839e-03 CaMg(CO3)2 + Calcite -1.223e-02 -1.337e-02 -1.069e-02 CaCO3 + Anhydrite 2.255e-02 2.040e-02 2.298e-02 CaSO4 + CH2O 3.512e-03 2.509e-03 4.299e-03 CH2O + Goethite 7.973e-04 5.218e-04 1.015e-03 FeOOH + Pyrite -7.979e-04 -1.015e-03 -5.235e-04 FeS2 + Ca.75Mg.25X2 -7.777e-03 -8.578e-03 -6.972e-03 Ca.75Mg.25X2 + NaX 1.555e-02 1.394e-02 1.716e-02 NaX + Halite 1.531e-02 1.429e-02 1.633e-02 NaCl + Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl + +Redox mole transfers: + Fe(3) 7.973e-04 + H(0) -1.182e-09 + S(-2) -1.856e-03 + +Sum of residuals (epsilons in documentation): 3.402e+00 +Sum of delta/uncertainty limit: 7.461e+00 +Maximum fractional error in element concentration: 5.000e-02 + +Model contains minimum number of phases. +=============================================================================== + + +Summary of inverse modeling: + + Number of models found: 2 + Number of minimal models found: 2 + Number of infeasible sets of phases saved: 28 + Number of calls to cl1: 80 +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + +------------------------------- +End of Run after 0.038 Seconds. +------------------------------- + diff --git a/phreeqc3-examples/ex19 b/phreeqc3-examples/ex19 new file mode 100644 index 00000000..8ceb1ba8 --- /dev/null +++ b/phreeqc3-examples/ex19 @@ -0,0 +1,51 @@ +TITLE Example 19.--Linear, Freundlich and Langmuir isotherms for + Cd sorption on loamy sand. Calculates Example 7.1 + from Appelo and Postma, 2005. Data from Christensen, 1984. +SURFACE_MASTER_SPECIES + Linear Linear + Freundlich Freundlich + Langmuir Langmuir +SURFACE_SPECIES + Linear = Linear + Linear + Cd+2 = LinearCd+2 + -log_k -100.7 # log10(0.2) - 100 + -mole_balance LinearCdCl2 + Freundlich = Freundlich + Freundlich + 0.722 Cd+2 = FreundlichCd+2 + -log_k -102.61 # log10(0.421) + (0.722 - 1) * log10(112.4e6) - 100 + -no_check + -mole_balance FreundlichCdCl2 + Langmuir = Langmuir + Langmuir + Cd+2 = LangmuirCd+2 + -log_k 6.56 # log10(112.4 / 30.9e-6) + -mole_balance LangmuirCdCl2 +SURFACE 1 + Linear 1e100 1 1 + Freundlich 1e100 1 1 + Langmuir 8.45e-8 1 1 # 9.5 / 112.4e6 + -no_edl +SOLUTION 1 + pH 6 + Ca 1 + Cl 2 +REACTION 1 + CdCl2 1 + 0.7e-6 in 20 +USER_GRAPH Example 19 + -headings Linear Freundlich Langmuir + -chart_title "Sorption Isotherms" + -axis_titles "Dissolved Cd, in micrograms per kilogram water" \ + "Sorbed Cd, in micrograms per gram soil" + -plot_tsv_file ex19_meas.tsv + -axis_scale x_axis 0 40 + -axis_scale y_axis 0 6 + -initial_solutions true + -start +10 x = act("Cd+2") * 112.4e6 +20 PLOT_XY x, mol("LinearCd+2")*112e6, color = Green, symbol = None, line_width = 2 +30 PLOT_XY x, mol("FreundlichCd+2")*112e6, color = Blue, symbol = None, line_width = 2 +40 PLOT_XY x, mol("LangmuirCd+2")*112e6, color = Orange, symbol = None, line_width = 2 + -end +PRINT + -reset false +END \ No newline at end of file diff --git a/phreeqc3-examples/ex19.out b/phreeqc3-examples/ex19.out new file mode 100644 index 00000000..3919e247 --- /dev/null +++ b/phreeqc3-examples/ex19.out @@ -0,0 +1,74 @@ + Input file: ../examples/ex19 + Output file: ex19.out +Database file: ../database/phreeqc.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Example 19.--Linear, Freundlich and Langmuir isotherms for + Cd sorption on loamy sand. Calculates Example 7.1 + from Appelo and Postma, 2005. Data from Christensen, 1984. + SURFACE_MASTER_SPECIES + Linear Linear + Freundlich Freundlich + Langmuir Langmuir + SURFACE_SPECIES + Linear = Linear + Linear + Cd+2 = LinearCd+2 + log_k -100.7 # log10(0.2) - 100 + mole_balance LinearCdCl2 + Freundlich = Freundlich + Freundlich + 0.722 Cd+2 = FreundlichCd+2 + log_k -102.61 # log10(0.421) + (0.722 - 1) * log10(112.4e6) - 100 + no_check + mole_balance FreundlichCdCl2 + Langmuir = Langmuir + Langmuir + Cd+2 = LangmuirCd+2 + log_k 6.56 # log10(112.4 / 30.9e-6) + mole_balance LangmuirCdCl2 + SURFACE 1 + Linear 1e100 1 1 + Freundlich 1e100 1 1 + Langmuir 8.45e-8 1 1 # 9.5 / 112.4e6 + no_edl + SOLUTION 1 + pH 6 + Ca 1 + Cl 2 + REACTION 1 + CdCl2 1 + 0.7e-6 in 20 + USER_GRAPH Example 19 + -headings Linear Freundlich Langmuir + -chart_title "Sorption Isotherms" + -axis_titles "Dissolved Cd, in micrograms per kilogram water" "Sorbed Cd, in micrograms per gram soil" + -plot_tsv_file ex19_meas.tsv + -axis_scale x_axis 0 40 + -axis_scale y_axis 0 6 + -initial_solutions true + -start + 10 x = act("Cd+2") * 112.4e6 + 20 PLOT_XY x, mol("LinearCd+2")*112e6, color = Green, symbol = None, line_width = 2 + 30 PLOT_XY x, mol("FreundlichCd+2")*112e6, color = Blue, symbol = None, line_width = 2 + 40 PLOT_XY x, mol("LangmuirCd+2")*112e6, color = Orange, symbol = None, line_width = 2 + -end + PRINT + reset false +------------------------------- +End of Run after 0.016 Seconds. +------------------------------- + diff --git a/phreeqc3-examples/ex19_meas.tsv b/phreeqc3-examples/ex19_meas.tsv new file mode 100644 index 00000000..b391aedc --- /dev/null +++ b/phreeqc3-examples/ex19_meas.tsv @@ -0,0 +1,17 @@ +c/(ug/L) Measured +3.1 0.86 +6.1 1.12 +5.9 1.71 +7.1 1.68 +8.1 2.03 +9.9 2.46 +12.3 2.85 +13 3.36 +13.6 3.22 +16 3.25 +19.1 3.56 +24.1 3.76 +25.8 4.17 +27.6 4.58 +33.2 4.82 +36.4 5.19 diff --git a/phreeqc3-examples/ex19b b/phreeqc3-examples/ex19b new file mode 100644 index 00000000..1a39b318 --- /dev/null +++ b/phreeqc3-examples/ex19b @@ -0,0 +1,159 @@ +TITLE Example 19B.--Cd sorption on X, Hfo and OC in loamy soil +# +PRINT + -reset false + -user_print true +SURFACE_MASTER_SPECIES +# Monodentate 60% + H_a H_aH; H_b H_bH; H_c H_cH; H_d H_dH + H_e H_eH; H_f H_fH; H_g H_gH; H_h H_hH +# Bidentate 40% + H_ab H_abH2; H_ad H_adH2; H_af H_afH2; H_ah H_ahH2 + H_bc H_bcH2; H_be H_beH2; H_bg H_bgH2; H_cd H_cdH2 + H_cf H_cfH2; H_ch H_chH2; H_de H_deH2; H_dg H_dgH2 +SURFACE_SPECIES + H_aH = H_aH; log_k 0; H_bH = H_bH; log_k 0; H_cH = H_cH; log_k 0; \ + H_dH = H_dH; log_k 0; + H_eH = H_eH; log_k 0; H_fH = H_fH; log_k 0; H_gH = H_gH; log_k 0; \ + H_hH = H_hH; log_k 0; + + H_abH2 = H_abH2; log_k 0; H_adH2 = H_adH2; log_k 0; H_afH2 = H_afH2; log_k 0; + H_ahH2 = H_ahH2; log_k 0; H_bcH2 = H_bcH2; log_k 0; H_beH2 = H_beH2; log_k 0; + H_bgH2 = H_bgH2; log_k 0; H_cdH2 = H_cdH2; log_k 0; H_cfH2 = H_cfH2; log_k 0; + H_chH2 = H_chH2; log_k 0; H_deH2 = H_deH2; log_k 0; H_dgH2 = H_dgH2; log_k 0; +# Protons + H_aH = H_a- + H+; log_k -1.59 + H_bH = H_b- + H+; log_k -2.70 + H_cH = H_c- + H+; log_k -3.82 + H_dH = H_d- + H+; log_k -4.93 + + H_eH = H_e- + H+; log_k -6.88 + H_fH = H_f- + H+; log_k -8.72 + H_gH = H_g- + H+; log_k -10.56 + H_hH = H_h- + H+; log_k -12.40 + + H_abH2 = H_abH- + H+; log_k -1.59; H_abH- = H_ab-2 + H+; log_k -2.70 + H_adH2 = H_adH- + H+; log_k -1.59; H_adH- = H_ad-2 + H+; log_k -4.93 + H_afH2 = H_afH- + H+; log_k -1.59; H_afH- = H_af-2 + H+; log_k -8.72 + H_ahH2 = H_ahH- + H+; log_k -1.59; H_ahH- = H_ah-2 + H+; log_k -12.40 + H_bcH2 = H_bcH- + H+; log_k -2.70; H_bcH- = H_bc-2 + H+; log_k -3.82 + H_beH2 = H_beH- + H+; log_k -2.70; H_beH- = H_be-2 + H+; log_k -6.88 + H_bgH2 = H_bgH- + H+; log_k -2.70; H_bgH- = H_bg-2 + H+; log_k -10.56 + H_cdH2 = H_cdH- + H+; log_k -3.82; H_cdH- = H_cd-2 + H+; log_k -4.93 + H_cfH2 = H_cfH- + H+; log_k -3.82; H_cfH- = H_cf-2 + H+; log_k -8.72 + H_chH2 = H_chH- + H+; log_k -3.82; H_chH- = H_ch-2 + H+; log_k -12.40 + H_deH2 = H_deH- + H+; log_k -4.93; H_deH- = H_de-2 + H+; log_k -6.88 + H_dgH2 = H_dgH- + H+; log_k -4.93; H_dgH- = H_dg-2 + H+; log_k -10.56 +# Calcium + H_aH + Ca+2 = H_aCa+ + H+; log_k -3.20 + H_bH + Ca+2 = H_bCa+ + H+; log_k -3.20 + H_cH + Ca+2 = H_cCa+ + H+; log_k -3.20 + H_dH + Ca+2 = H_dCa+ + H+; log_k -3.20 + + H_eH + Ca+2 = H_eCa+ + H+; log_k -6.99 + H_fH + Ca+2 = H_fCa+ + H+; log_k -6.99 + H_gH + Ca+2 = H_gCa+ + H+; log_k -6.99 + H_hH + Ca+2 = H_hCa+ + H+; log_k -6.99 + + H_abH2 + Ca+2 = H_abCa + 2H+; log_k -6.40 + H_adH2 + Ca+2 = H_adCa + 2H+; log_k -6.40 + H_afH2 + Ca+2 = H_afCa + 2H+; log_k -7.45 + H_ahH2 + Ca+2 = H_ahCa + 2H+; log_k -10.2 + H_bcH2 + Ca+2 = H_bcCa + 2H+; log_k -6.40 + H_beH2 + Ca+2 = H_beCa + 2H+; log_k -10.2 + H_bgH2 + Ca+2 = H_bgCa + 2H+; log_k -10.2 + H_cdH2 + Ca+2 = H_cdCa + 2H+; log_k -6.40 + H_cfH2 + Ca+2 = H_cfCa + 2H+; log_k -10.2 + H_chH2 + Ca+2 = H_chCa + 2H+; log_k -10.2 + H_deH2 + Ca+2 = H_deCa + 2H+; log_k -10.2 + H_dgH2 + Ca+2 = H_dgCa + 2H+; log_k -10.2 +# Cadmium + H_aH + Cd+2 = H_aCd+ + H+; log_k -1.52 + H_bH + Cd+2 = H_bCd+ + H+; log_k -1.52 + H_cH + Cd+2 = H_cCd+ + H+; log_k -1.52 + H_dH + Cd+2 = H_dCd+ + H+; log_k -1.52 + + H_eH + Cd+2 = H_eCd+ + H+; log_k -5.57 + H_fH + Cd+2 = H_fCd+ + H+; log_k -5.57 + H_gH + Cd+2 = H_gCd+ + H+; log_k -5.57 + H_hH + Cd+2 = H_hCd+ + H+; log_k -5.57 + + H_abH2 + Cd+2 = H_abCd + 2H+; log_k -3.04 + H_adH2 + Cd+2 = H_adCd + 2H+; log_k -3.04 + H_afH2 + Cd+2 = H_afCd + 2H+; log_k -7.09 + H_ahH2 + Cd+2 = H_ahCd + 2H+; log_k -7.09 + H_bcH2 + Cd+2 = H_bcCd + 2H+; log_k -3.04 + H_beH2 + Cd+2 = H_beCd + 2H+; log_k -7.09 + H_bgH2 + Cd+2 = H_bgCd + 2H+; log_k -7.09 + H_cdH2 + Cd+2 = H_cdCd + 2H+; log_k -3.04 + H_cfH2 + Cd+2 = H_cfCd + 2H+; log_k -7.09 + H_chH2 + Cd+2 = H_chCd + 2H+; log_k -7.09 + H_deH2 + Cd+2 = H_deCd + 2H+; log_k -7.09 + H_dgH2 + Cd+2 = H_dgCd + 2H+; log_k -7.09 + +END +SURFACE 1 +# 1 g soil = 0.7% Organic Matter ~ 3.5 mg Organic Carbon. +# 7.1 meq charge per g OC +# For Psi vs I (= ionic strength) dependence, adapt specific surface area in PHRC: +# SS = 159300 - 220800/(I)^0.09 + 91260/(I)^0.18 +# Example: SS = 46514 m2/g for I = 0.003 mol/l +# +# 3.5 mg OC, 0.025 meq total charge, distributed over the sites: +# charge on 4 nHA sites: -2.84 / 4 * 3.5e-3 / 1e3 (eq) + H_a 2.48e-06 46.5e3 3.50e-03 + H_b 2.48e-06; H_c 2.48e-06; H_d 2.48e-06 +# charge on 4 nHB sites: 0.5 * charge on nHA sites + H_e 1.24e-06; H_f 1.24e-06; H_g 1.24e-06; H_h 1.24e-06 +# charge on 12 diprotic sites: -2.84 / 12 * 3.5e-3 / 1e3 + H_ab 8.28e-07; H_ad 8.28e-07; H_af 8.28e-07; H_ah 8.28e-07 + H_bc 8.28e-07; H_be 8.28e-07; H_bg 8.28e-07; H_cd 8.28e-07 + H_cf 8.28e-07; H_ch 8.28e-07; H_de 8.28e-07; H_dg 8.28e-07 + -donnan +# 1 g soil = 2.79 mg Fe = 0.05 mmol Fe = 4.45 mg FeOOH +# 10% has ferrihydrite reactivity + Hfo_w 1e-6 600 4.45e-4 + Hfo_s 0.025e-6 + -equilibrate 1 +EXCHANGE 1 + X 55.7e-6 + -equilibrate 1 +SOLUTION 1 + pH 6.0 + Ca 1 + Cl 2 + Cd 1e-6 +REACTION 1 + CdCl2 1 + 2e-6 in 20 +USER_GRAPH Example 19 + -headings Cd_HumicAcids CdX2 Cd_Hfo TOTAL + -chart_title "Deterministic Sorption Model" + -axis_titles "Dissolved Cd, in micrograms per kilogram water" \ + "Sorbed Cd, in micrograms per gram soil" + -plot_tsv_file ex19_meas.tsv + -axis_scale x_axis 0 40 + -axis_scale y_axis 0 6 + -initial_solutions true + -start +10 H_Cd = SURF("Cd", "H") + EDL("Cd", "H") +20 print CHR$(10) + " ug Cd/L =", tot("Cd") * 112.4e6, " ug Cd/g = ", H_Cd * 112.4e6 \ + ," Kd (L/kg) = ", H_Cd*1e3/tot("Cd"), " ug Cd/g in DL =", \ + EDL("Cd", "H") * 112.4e6 +30 print "Excess meq Ca in DL =", EDL("Ca", "H")*2 - EDL("water", "H") * tot("Ca")*2 +40 print "Excess meq Cl in DL =", EDL("Cl", "H") - EDL("water", "H") * tot("Cl") +50 print "Surface charge =", EDL("Charge", "H") +55 af_OM = 1 / 9 +60 H_Ca = (SURF("Ca", "H") + EDL("Ca", "H")) * af_OM +70 print 'Total Ca in/on organic matter =', H_Ca, ' CEC on OM =' H_Ca*200/TOT("X"),\ + '%.' +80 x = TOT("Cd") * 112.4e6 +90 H_Cd = H_Cd * 112.4e6 * af_OM +100 CdX2 = mol("CdX2") * 112.4e6 * 0.96 +110 Hfo_Cd = (mol("Hfo_wOCd+") + mol("Hfo_sOCd+")) * 112.4e6 +120 PLOT_XY x, H_Cd, color = Green, line_width = 2, symbol = None +130 PLOT_XY x, CdX2, color = Brown, line_width = 2, symbol = None +140 PLOT_XY x, Hfo_Cd, color = Black, line_width = 2, symbol = None +150 PLOT_XY x, H_Cd + CdX2 + Hfo_Cd, color = Red, line_width = 2, symbol = None + -end +END \ No newline at end of file diff --git a/phreeqc3-examples/ex19b.out b/phreeqc3-examples/ex19b.out new file mode 100644 index 00000000..f623be52 --- /dev/null +++ b/phreeqc3-examples/ex19b.out @@ -0,0 +1,28 @@ + Input file: ../examples/ex19b + Output file: ex19b.out +Database file: ../database/phreeqc.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Example 19B.--Cd sorption on X, Hfo and OC in loamy soil + PRINT + reset false +------------------------------- +End of Run after 0.049 Seconds. +------------------------------- + diff --git a/phreeqc3-examples/ex2 b/phreeqc3-examples/ex2 new file mode 100644 index 00000000..b4d44925 --- /dev/null +++ b/phreeqc3-examples/ex2 @@ -0,0 +1,26 @@ +TITLE Example 2.--Temperature dependence of solubility + of gypsum and anhydrite +SOLUTION 1 Pure water + pH 7.0 + temp 25.0 +EQUILIBRIUM_PHASES 1 + Gypsum 0.0 1.0 + Anhydrite 0.0 1.0 +REACTION_TEMPERATURE 1 + 25.0 75.0 in 51 steps +SELECTED_OUTPUT + -file ex2.sel + -temperature + -si anhydrite gypsum +USER_GRAPH 1 Example 2 + -headings Temperature Gypsum Anhydrite + -chart_title "Gypsum-Anhydrite Stability" + -axis_scale x_axis 25 75 5 0 + -axis_scale y_axis auto 0.05 0.1 + -axis_titles "Temperature, in degrees celsius" "Saturation index" + -initial_solutions false + -start + 10 graph_x TC + 20 graph_y SI("Gypsum") SI("Anhydrite") + -end +END diff --git a/phreeqc3-examples/ex2.out b/phreeqc3-examples/ex2.out new file mode 100644 index 00000000..ed2bf1c6 --- /dev/null +++ b/phreeqc3-examples/ex2.out @@ -0,0 +1,4359 @@ + Input file: ../examples/ex2 + Output file: ex2.out +Database file: ../database/phreeqc.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Example 2.--Temperature dependence of solubility + of gypsum and anhydrite + SOLUTION 1 Pure water + pH 7.0 + temp 25.0 + EQUILIBRIUM_PHASES 1 + Gypsum 0.0 1.0 + Anhydrite 0.0 1.0 + REACTION_TEMPERATURE 1 + 25.0 75.0 in 51 steps + SELECTED_OUTPUT + file ex2.sel + temperature + si anhydrite gypsum + USER_GRAPH 1 Example 2 + -headings Temperature Gypsum Anhydrite + -chart_title "Gypsum-Anhydrite Stability" + -axis_scale x_axis 25 75 5 0 + -axis_scale y_axis auto 0.05 0.1 + -axis_titles "Temperature, in degrees celsius" "Saturation index" + -initial_solutions false + -start + 10 graph_x TC + 20 graph_y SI("Gypsum") SI("Anhydrite") + -end + END +----- +TITLE +----- + + Example 2.--Temperature dependence of solubility + of gypsum and anhydrite + +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. Pure water + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Pure water + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 0 + Density (g/cm³) = 0.99704 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.007e-07 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.217e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60 + Iterations = 0 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.013e-07 1.012e-07 -6.995 -6.995 -0.000 -4.14 + H+ 1.001e-07 1.000e-07 -7.000 -7.000 -0.000 0.00 + H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 18.07 +H(0) 1.416e-25 + H2 7.079e-26 7.079e-26 -25.150 -25.150 0.000 28.61 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -22.05 -25.15 -3.10 H2 + H2O(g) -1.50 0.00 1.50 H2O + O2(g) -39.19 -42.08 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.30 -4.58 -4.28 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.855e-01 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.505e-02 1.451e-02 + S 1.505e-02 1.451e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.066 Charge balance + pe = 10.745 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 2259 + Density (g/cm³) = 0.99908 + Volume (L) = 0.96736 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 4.174e-02 + Mass of water (kg) = 9.645e-01 + Total alkalinity (eq/kg) = 1.261e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 17 + Total H = 1.070705e+02 + Total O = 5.359328e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.431e-07 1.178e-07 -6.845 -6.929 -0.084 -3.90 + H+ 9.975e-08 8.589e-08 -7.001 -7.066 -0.065 0.00 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07 +Ca 1.505e-02 + Ca+2 1.043e-02 5.167e-03 -1.982 -2.287 -0.305 -17.66 + CaSO4 4.611e-03 4.656e-03 -2.336 -2.332 0.004 7.50 + CaOH+ 1.200e-08 9.980e-09 -7.921 -8.001 -0.080 (0) + CaHSO4+ 3.161e-09 2.629e-09 -8.500 -8.580 -0.080 (0) +H(0) 3.354e-39 + H2 1.677e-39 1.693e-39 -38.776 -38.771 0.004 28.61 +O(0) 2.879e-15 + O2 1.439e-15 1.453e-15 -14.842 -14.838 0.004 30.40 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -118.112 -118.196 -0.084 20.77 + H2S 0.000e+00 0.000e+00 -118.325 -118.320 0.004 37.16 + S-2 0.000e+00 0.000e+00 -123.736 -124.048 -0.312 (0) +S(6) 1.505e-02 + SO4-2 1.043e-02 5.067e-03 -1.982 -2.295 -0.314 15.16 + CaSO4 4.611e-03 4.656e-03 -2.336 -2.332 0.004 7.50 + HSO4- 5.088e-08 4.231e-08 -7.293 -7.374 -0.080 40.44 + CaHSO4+ 3.161e-09 2.629e-09 -8.500 -8.580 -0.080 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Anhydrite -0.30 -4.58 -4.28 CaSO4 + Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + H2(g) -35.67 -38.77 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + H2S(g) -117.27 -125.26 -7.99 H2S + O2(g) -11.95 -14.84 -2.89 O2 + Sulfur -87.58 -82.70 4.88 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 2. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.29 -4.58 -4.29 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.854e-01 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.509e-02 1.456e-02 + S 1.509e-02 1.456e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.052 Charge balance + pe = 10.676 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 26°C) = 2312 + Density (g/cm³) = 0.99882 + Volume (L) = 0.96762 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 4.180e-02 + Mass of water (kg) = 9.645e-01 + Total alkalinity (eq/kg) = 1.261e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 26.00 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 17 + Total H = 1.070707e+02 + Total O = 5.359357e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.496e-07 1.231e-07 -6.825 -6.910 -0.085 -3.86 + H+ 1.030e-07 8.863e-08 -6.987 -7.052 -0.065 0.00 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07 +Ca 1.509e-02 + Ca+2 1.045e-02 5.167e-03 -1.981 -2.287 -0.306 -17.65 + CaSO4 4.645e-03 4.690e-03 -2.333 -2.329 0.004 7.54 + CaOH+ 1.163e-08 9.671e-09 -7.934 -8.015 -0.080 (0) + CaHSO4+ 3.335e-09 2.772e-09 -8.477 -8.557 -0.080 (0) +H(0) 4.857e-39 + H2 2.429e-39 2.452e-39 -38.615 -38.610 0.004 28.60 +O(0) 2.878e-15 + O2 1.439e-15 1.453e-15 -14.842 -14.838 0.004 30.48 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -117.584 -117.669 -0.085 20.81 + H2S 0.000e+00 0.000e+00 -117.797 -117.793 0.004 37.17 + S-2 0.000e+00 0.000e+00 -123.192 -123.505 -0.313 (0) +S(6) 1.509e-02 + SO4-2 1.045e-02 5.066e-03 -1.981 -2.295 -0.314 15.29 + CaSO4 4.645e-03 4.690e-03 -2.333 -2.329 0.004 7.54 + HSO4- 5.369e-08 4.462e-08 -7.270 -7.350 -0.080 40.50 + CaHSO4+ 3.335e-09 2.772e-09 -8.477 -8.557 -0.080 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(299 K, 1 atm) + + Anhydrite -0.29 -4.58 -4.29 CaSO4 + Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + H2(g) -35.51 -38.61 -3.10 H2 + H2O(g) -1.48 -0.00 1.48 H2O + H2S(g) -116.73 -124.72 -7.99 H2S + O2(g) -11.94 -14.84 -2.90 O2 + Sulfur -87.20 -82.34 4.86 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 3. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.28 -4.58 -4.30 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.854e-01 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.514e-02 1.460e-02 + S 1.514e-02 1.460e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.039 Charge balance + pe = 10.608 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 27°C) = 2364 + Density (g/cm³) = 0.99855 + Volume (L) = 0.96788 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 4.185e-02 + Mass of water (kg) = 9.645e-01 + Total alkalinity (eq/kg) = 1.261e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 27.00 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 20 + Total H = 1.070708e+02 + Total O = 5.359383e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.564e-07 1.287e-07 -6.806 -6.891 -0.085 -3.83 + H+ 1.063e-07 9.144e-08 -6.974 -7.039 -0.065 0.00 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.08 +Ca 1.514e-02 + Ca+2 1.046e-02 5.166e-03 -1.980 -2.287 -0.306 -17.64 + CaSO4 4.677e-03 4.722e-03 -2.330 -2.326 0.004 7.57 + CaOH+ 1.128e-08 9.371e-09 -7.948 -8.028 -0.080 (0) + CaHSO4+ 3.517e-09 2.922e-09 -8.454 -8.534 -0.080 (0) +H(0) 7.005e-39 + H2 3.503e-39 3.537e-39 -38.456 -38.451 0.004 28.60 +O(0) 2.887e-15 + O2 1.443e-15 1.457e-15 -14.841 -14.836 0.004 30.55 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -117.064 -117.149 -0.085 20.85 + H2S 0.000e+00 0.000e+00 -117.275 -117.271 0.004 37.17 + S-2 0.000e+00 0.000e+00 -122.655 -122.969 -0.313 (0) +S(6) 1.514e-02 + SO4-2 1.046e-02 5.065e-03 -1.980 -2.295 -0.315 15.42 + CaSO4 4.677e-03 4.722e-03 -2.330 -2.326 0.004 7.57 + HSO4- 5.663e-08 4.705e-08 -7.247 -7.327 -0.080 40.57 + CaHSO4+ 3.517e-09 2.922e-09 -8.454 -8.534 -0.080 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(300 K, 1 atm) + + Anhydrite -0.28 -4.58 -4.30 CaSO4 + Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + H2(g) -35.35 -38.45 -3.11 H2 + H2O(g) -1.45 -0.00 1.45 H2O + H2S(g) -116.20 -124.19 -7.99 H2S + O2(g) -11.93 -14.84 -2.91 O2 + Sulfur -86.81 -81.98 4.84 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 4. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.27 -4.58 -4.31 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.854e-01 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.518e-02 1.464e-02 + S 1.518e-02 1.464e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.025 Charge balance + pe = 10.539 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 28°C) = 2417 + Density (g/cm³) = 0.99828 + Volume (L) = 0.96816 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 4.189e-02 + Mass of water (kg) = 9.645e-01 + Total alkalinity (eq/kg) = 1.261e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 28.00 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 21 + Total H = 1.070710e+02 + Total O = 5.359407e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.634e-07 1.344e-07 -6.787 -6.872 -0.085 -3.79 + H+ 1.096e-07 9.432e-08 -6.960 -7.025 -0.065 0.00 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.08 +Ca 1.518e-02 + Ca+2 1.047e-02 5.164e-03 -1.980 -2.287 -0.307 -17.63 + CaSO4 4.708e-03 4.754e-03 -2.327 -2.323 0.004 7.61 + CaOH+ 1.094e-08 9.082e-09 -7.961 -8.042 -0.081 (0) + CaHSO4+ 3.708e-09 3.080e-09 -8.431 -8.511 -0.081 (0) +H(0) 1.013e-38 + H2 5.063e-39 5.112e-39 -38.296 -38.291 0.004 28.60 +O(0) 2.870e-15 + O2 1.435e-15 1.449e-15 -14.843 -14.839 0.004 30.63 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -116.539 -116.624 -0.085 20.89 + H2S 0.000e+00 0.000e+00 -116.750 -116.745 0.004 37.18 + S-2 0.000e+00 0.000e+00 -122.114 -122.428 -0.314 (0) +S(6) 1.518e-02 + SO4-2 1.047e-02 5.063e-03 -1.980 -2.296 -0.316 15.53 + CaSO4 4.708e-03 4.754e-03 -2.327 -2.323 0.004 7.61 + HSO4- 5.973e-08 4.961e-08 -7.224 -7.304 -0.081 40.63 + CaHSO4+ 3.708e-09 3.080e-09 -8.431 -8.511 -0.081 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(301 K, 1 atm) + + Anhydrite -0.27 -4.58 -4.31 CaSO4 + Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + H2(g) -35.18 -38.29 -3.11 H2 + H2O(g) -1.43 -0.00 1.43 H2O + H2S(g) -115.66 -123.65 -7.99 H2S + O2(g) -11.93 -14.84 -2.91 O2 + Sulfur -86.43 -81.62 4.81 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 5. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.26 -4.58 -4.32 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.853e-01 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.522e-02 1.468e-02 + S 1.522e-02 1.468e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.012 Charge balance + pe = 10.472 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 29°C) = 2469 + Density (g/cm³) = 0.99799 + Volume (L) = 0.96844 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 4.193e-02 + Mass of water (kg) = 9.645e-01 + Total alkalinity (eq/kg) = 1.261e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 29.00 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 17 + Total H = 1.070712e+02 + Total O = 5.359429e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.706e-07 1.403e-07 -6.768 -6.853 -0.085 -3.76 + H+ 1.131e-07 9.726e-08 -6.947 -7.012 -0.065 0.00 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.09 +Ca 1.522e-02 + Ca+2 1.048e-02 5.161e-03 -1.980 -2.287 -0.308 -17.61 + CaSO4 4.738e-03 4.783e-03 -2.324 -2.320 0.004 7.64 + CaOH+ 1.060e-08 8.803e-09 -7.975 -8.055 -0.081 (0) + CaHSO4+ 3.908e-09 3.244e-09 -8.408 -8.489 -0.081 (0) +H(0) 1.451e-38 + H2 7.256e-39 7.326e-39 -38.139 -38.135 0.004 28.60 +O(0) 2.887e-15 + O2 1.444e-15 1.458e-15 -14.841 -14.836 0.004 30.70 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -116.028 -116.113 -0.085 20.93 + H2S 0.000e+00 0.000e+00 -116.238 -116.233 0.004 37.18 + S-2 0.000e+00 0.000e+00 -121.587 -121.901 -0.315 (0) +S(6) 1.522e-02 + SO4-2 1.048e-02 5.060e-03 -1.980 -2.296 -0.316 15.64 + CaSO4 4.738e-03 4.783e-03 -2.324 -2.320 0.004 7.64 + HSO4- 6.298e-08 5.228e-08 -7.201 -7.282 -0.081 40.69 + CaHSO4+ 3.908e-09 3.244e-09 -8.408 -8.489 -0.081 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(302 K, 1 atm) + + Anhydrite -0.26 -4.58 -4.32 CaSO4 + Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + H2(g) -35.03 -38.14 -3.11 H2 + H2O(g) -1.40 -0.00 1.40 H2O + H2S(g) -115.14 -123.12 -7.98 H2S + O2(g) -11.92 -14.84 -2.92 O2 + Sulfur -86.06 -81.27 4.79 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 6. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.25 -4.58 -4.33 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.853e-01 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.526e-02 1.471e-02 + S 1.526e-02 1.471e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.999 Charge balance + pe = 10.405 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 30°C) = 2522 + Density (g/cm³) = 0.99770 + Volume (L) = 0.96873 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 4.196e-02 + Mass of water (kg) = 9.645e-01 + Total alkalinity (eq/kg) = 1.261e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 30.00 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 17 + Total H = 1.070713e+02 + Total O = 5.359450e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.781e-07 1.463e-07 -6.749 -6.835 -0.085 -3.73 + H+ 1.166e-07 1.003e-07 -6.933 -6.999 -0.066 0.00 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.09 +Ca 1.526e-02 + Ca+2 1.049e-02 5.158e-03 -1.979 -2.288 -0.308 -17.61 + CaSO4 4.766e-03 4.812e-03 -2.322 -2.318 0.004 7.68 + CaOH+ 1.028e-08 8.533e-09 -7.988 -8.069 -0.081 (0) + CaHSO4+ 4.117e-09 3.416e-09 -8.385 -8.466 -0.081 (0) +H(0) 2.082e-38 + H2 1.041e-38 1.051e-38 -37.983 -37.978 0.004 28.60 +O(0) 2.885e-15 + O2 1.443e-15 1.457e-15 -14.841 -14.837 0.004 30.77 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -115.514 -115.600 -0.085 20.97 + H2S 0.000e+00 0.000e+00 -115.723 -115.719 0.004 37.18 + S-2 0.000e+00 0.000e+00 -121.057 -121.373 -0.315 (0) +S(6) 1.526e-02 + SO4-2 1.049e-02 5.056e-03 -1.979 -2.296 -0.317 15.75 + CaSO4 4.766e-03 4.812e-03 -2.322 -2.318 0.004 7.68 + HSO4- 6.639e-08 5.509e-08 -7.178 -7.259 -0.081 40.74 + CaHSO4+ 4.117e-09 3.416e-09 -8.385 -8.466 -0.081 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(303 K, 1 atm) + + Anhydrite -0.25 -4.58 -4.33 CaSO4 + Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + H2(g) -34.87 -37.98 -3.11 H2 + H2O(g) -1.38 -0.00 1.38 H2O + H2S(g) -114.62 -122.60 -7.98 H2S + O2(g) -11.91 -14.84 -2.93 O2 + Sulfur -85.68 -80.91 4.77 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 7. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.24 -4.58 -4.35 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.853e-01 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.529e-02 1.475e-02 + S 1.529e-02 1.475e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.986 Charge balance + pe = 10.338 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 31°C) = 2574 + Density (g/cm³) = 0.99739 + Volume (L) = 0.96903 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 4.198e-02 + Mass of water (kg) = 9.645e-01 + Total alkalinity (eq/kg) = 1.261e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 31.00 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 17 + Total H = 1.070714e+02 + Total O = 5.359469e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.858e-07 1.526e-07 -6.731 -6.816 -0.085 -3.71 + H+ 1.202e-07 1.033e-07 -6.920 -6.986 -0.066 0.00 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.10 +Ca 1.529e-02 + Ca+2 1.050e-02 5.153e-03 -1.979 -2.288 -0.309 -17.60 + CaSO4 4.792e-03 4.839e-03 -2.319 -2.315 0.004 7.71 + CaOH+ 9.972e-09 8.273e-09 -8.001 -8.082 -0.081 (0) + CaHSO4+ 4.335e-09 3.596e-09 -8.363 -8.444 -0.081 (0) +H(0) 2.976e-38 + H2 1.488e-38 1.503e-38 -37.827 -37.823 0.004 28.60 +O(0) 2.890e-15 + O2 1.445e-15 1.459e-15 -14.840 -14.836 0.004 30.84 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -115.007 -115.092 -0.085 21.00 + H2S 0.000e+00 0.000e+00 -115.214 -115.210 0.004 37.19 + S-2 0.000e+00 0.000e+00 -120.533 -120.849 -0.316 (0) +S(6) 1.529e-02 + SO4-2 1.050e-02 5.052e-03 -1.979 -2.297 -0.318 15.85 + CaSO4 4.792e-03 4.839e-03 -2.319 -2.315 0.004 7.71 + HSO4- 6.997e-08 5.804e-08 -7.155 -7.236 -0.081 40.80 + CaHSO4+ 4.335e-09 3.596e-09 -8.363 -8.444 -0.081 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(304 K, 1 atm) + + Anhydrite -0.24 -4.58 -4.35 CaSO4 + Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + H2(g) -34.71 -37.82 -3.11 H2 + H2O(g) -1.35 -0.00 1.35 H2O + H2S(g) -114.10 -122.08 -7.98 H2S + O2(g) -11.90 -14.84 -2.93 O2 + Sulfur -85.31 -80.56 4.74 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 8. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.23 -4.59 -4.36 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.532e-02 1.477e-02 + S 1.532e-02 1.477e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.973 Charge balance + pe = 10.271 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 32°C) = 2627 + Density (g/cm³) = 0.99708 + Volume (L) = 0.96934 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 4.200e-02 + Mass of water (kg) = 9.645e-01 + Total alkalinity (eq/kg) = 1.261e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 32.00 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 17 + Total H = 1.070715e+02 + Total O = 5.359486e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.938e-07 1.591e-07 -6.713 -6.798 -0.086 -3.68 + H+ 1.239e-07 1.065e-07 -6.907 -6.973 -0.066 0.00 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.11 +Ca 1.532e-02 + Ca+2 1.050e-02 5.148e-03 -1.979 -2.288 -0.309 -17.59 + CaSO4 4.818e-03 4.864e-03 -2.317 -2.313 0.004 7.74 + CaOH+ 9.673e-09 8.021e-09 -8.014 -8.096 -0.081 (0) + CaHSO4+ 4.563e-09 3.784e-09 -8.341 -8.422 -0.081 (0) +H(0) 4.261e-38 + H2 2.131e-38 2.151e-38 -37.672 -37.667 0.004 28.60 +O(0) 2.873e-15 + O2 1.436e-15 1.450e-15 -14.843 -14.839 0.004 30.91 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -114.495 -114.581 -0.086 21.04 + H2S 0.000e+00 0.000e+00 -114.702 -114.697 0.004 37.19 + S-2 0.000e+00 0.000e+00 -120.006 -120.323 -0.316 (0) +S(6) 1.532e-02 + SO4-2 1.050e-02 5.047e-03 -1.979 -2.297 -0.318 15.94 + CaSO4 4.818e-03 4.864e-03 -2.317 -2.313 0.004 7.74 + HSO4- 7.372e-08 6.113e-08 -7.132 -7.214 -0.081 40.85 + CaHSO4+ 4.563e-09 3.784e-09 -8.341 -8.422 -0.081 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(305 K, 1 atm) + + Anhydrite -0.23 -4.59 -4.36 CaSO4 + Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O + H2(g) -34.55 -37.67 -3.12 H2 + H2O(g) -1.33 -0.00 1.33 H2O + H2S(g) -113.58 -121.55 -7.98 H2S + O2(g) -11.90 -14.84 -2.94 O2 + Sulfur -84.93 -80.21 4.72 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 9. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.22 -4.59 -4.37 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.534e-02 1.480e-02 + S 1.534e-02 1.480e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.960 Charge balance + pe = 10.206 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 33°C) = 2679 + Density (g/cm³) = 0.99676 + Volume (L) = 0.96966 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 4.201e-02 + Mass of water (kg) = 9.645e-01 + Total alkalinity (eq/kg) = 1.261e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 33.00 + Electrical balance (eq) = -1.207e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 20 + Total H = 1.070716e+02 + Total O = 5.359501e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 2.020e-07 1.658e-07 -6.695 -6.780 -0.086 -3.66 + H+ 1.276e-07 1.097e-07 -6.894 -6.960 -0.066 0.00 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.11 +Ca 1.534e-02 + Ca+2 1.050e-02 5.143e-03 -1.979 -2.289 -0.310 -17.58 + CaSO4 4.841e-03 4.889e-03 -2.315 -2.311 0.004 7.77 + CaOH+ 9.384e-09 7.779e-09 -8.028 -8.109 -0.081 (0) + CaHSO4+ 4.801e-09 3.980e-09 -8.319 -8.400 -0.081 (0) +H(0) 6.053e-38 + H2 3.026e-38 3.056e-38 -37.519 -37.515 0.004 28.60 +O(0) 2.888e-15 + O2 1.444e-15 1.458e-15 -14.840 -14.836 0.004 30.97 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -113.998 -114.083 -0.086 21.07 + H2S 0.000e+00 0.000e+00 -114.202 -114.198 0.004 37.19 + S-2 0.000e+00 0.000e+00 -119.493 -119.810 -0.317 (0) +S(6) 1.534e-02 + SO4-2 1.050e-02 5.042e-03 -1.979 -2.297 -0.319 16.03 + CaSO4 4.841e-03 4.889e-03 -2.315 -2.311 0.004 7.77 + HSO4- 7.765e-08 6.436e-08 -7.110 -7.191 -0.081 40.90 + CaHSO4+ 4.801e-09 3.980e-09 -8.319 -8.400 -0.081 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(306 K, 1 atm) + + Anhydrite -0.22 -4.59 -4.37 CaSO4 + Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O + H2(g) -34.40 -37.51 -3.12 H2 + H2O(g) -1.30 -0.00 1.30 H2O + H2S(g) -113.07 -121.04 -7.97 H2S + O2(g) -11.89 -14.84 -2.95 O2 + Sulfur -84.57 -79.87 4.70 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 10. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.21 -4.59 -4.38 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.537e-02 1.482e-02 + S 1.537e-02 1.482e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.947 Charge balance + pe = 10.140 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 34°C) = 2731 + Density (g/cm³) = 0.99643 + Volume (L) = 0.96999 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 4.201e-02 + Mass of water (kg) = 9.645e-01 + Total alkalinity (eq/kg) = 1.261e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 34.00 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 17 + Total H = 1.070717e+02 + Total O = 5.359514e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 2.104e-07 1.727e-07 -6.677 -6.763 -0.086 -3.64 + H+ 1.315e-07 1.129e-07 -6.881 -6.947 -0.066 0.00 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.12 +Ca 1.537e-02 + Ca+2 1.050e-02 5.137e-03 -1.979 -2.289 -0.311 -17.58 + CaSO4 4.864e-03 4.911e-03 -2.313 -2.309 0.004 7.80 + CaOH+ 9.105e-09 7.545e-09 -8.041 -8.122 -0.082 (0) + CaHSO4+ 5.049e-09 4.184e-09 -8.297 -8.378 -0.082 (0) +H(0) 8.610e-38 + H2 4.305e-38 4.347e-38 -37.366 -37.362 0.004 28.60 +O(0) 2.881e-15 + O2 1.440e-15 1.454e-15 -14.842 -14.837 0.004 31.04 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -113.496 -113.582 -0.086 21.10 + H2S 0.000e+00 0.000e+00 -113.699 -113.695 0.004 37.20 + S-2 0.000e+00 0.000e+00 -118.976 -119.293 -0.318 (0) +S(6) 1.537e-02 + SO4-2 1.050e-02 5.036e-03 -1.979 -2.298 -0.319 16.12 + CaSO4 4.864e-03 4.911e-03 -2.313 -2.309 0.004 7.80 + HSO4- 8.176e-08 6.775e-08 -7.087 -7.169 -0.082 40.95 + CaHSO4+ 5.049e-09 4.184e-09 -8.297 -8.378 -0.082 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(307 K, 1 atm) + + Anhydrite -0.21 -4.59 -4.38 CaSO4 + Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O + H2(g) -34.24 -37.36 -3.12 H2 + H2O(g) -1.28 -0.00 1.28 H2O + H2S(g) -112.56 -120.53 -7.97 H2S + O2(g) -11.89 -14.84 -2.95 O2 + Sulfur -84.20 -79.52 4.68 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 11. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.20 -4.59 -4.39 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.539e-02 1.484e-02 + S 1.539e-02 1.484e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.935 Charge balance + pe = 10.074 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 35°C) = 2784 + Density (g/cm³) = 0.99609 + Volume (L) = 0.97032 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 4.200e-02 + Mass of water (kg) = 9.645e-01 + Total alkalinity (eq/kg) = 1.261e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 35.00 + Electrical balance (eq) = -1.210e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 20 + Total H = 1.070718e+02 + Total O = 5.359525e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 2.192e-07 1.798e-07 -6.659 -6.745 -0.086 -3.62 + H+ 1.354e-07 1.163e-07 -6.868 -6.935 -0.066 0.00 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.12 +Ca 1.539e-02 + Ca+2 1.050e-02 5.130e-03 -1.979 -2.290 -0.311 -17.57 + CaSO4 4.885e-03 4.932e-03 -2.311 -2.307 0.004 7.83 + CaOH+ 8.836e-09 7.319e-09 -8.054 -8.136 -0.082 (0) + CaHSO4+ 5.308e-09 4.397e-09 -8.275 -8.357 -0.082 (0) +H(0) 1.222e-37 + H2 6.109e-38 6.168e-38 -37.214 -37.210 0.004 28.60 +O(0) 2.875e-15 + O2 1.437e-15 1.451e-15 -14.842 -14.838 0.004 31.10 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -112.999 -113.085 -0.086 21.12 + H2S 0.000e+00 0.000e+00 -113.200 -113.196 0.004 37.20 + S-2 0.000e+00 0.000e+00 -118.462 -118.780 -0.318 (0) +S(6) 1.539e-02 + SO4-2 1.050e-02 5.029e-03 -1.979 -2.299 -0.320 16.20 + CaSO4 4.885e-03 4.932e-03 -2.311 -2.307 0.004 7.83 + HSO4- 8.607e-08 7.130e-08 -7.065 -7.147 -0.082 40.99 + CaHSO4+ 5.308e-09 4.397e-09 -8.275 -8.357 -0.082 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(308 K, 1 atm) + + Anhydrite -0.20 -4.59 -4.39 CaSO4 + Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O + H2(g) -34.09 -37.21 -3.12 H2 + H2O(g) -1.26 -0.00 1.26 H2O + H2S(g) -112.05 -120.02 -7.97 H2S + O2(g) -11.88 -14.84 -2.96 O2 + Sulfur -83.83 -79.18 4.66 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 12. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.19 -4.59 -4.40 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.851e-01 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.540e-02 1.485e-02 + S 1.540e-02 1.485e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.922 Charge balance + pe = 10.010 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 36°C) = 2836 + Density (g/cm³) = 0.99574 + Volume (L) = 0.97066 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 4.199e-02 + Mass of water (kg) = 9.645e-01 + Total alkalinity (eq/kg) = 1.261e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 36.00 + Electrical balance (eq) = -1.211e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 18 + Total H = 1.070719e+02 + Total O = 5.359535e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 2.282e-07 1.871e-07 -6.642 -6.728 -0.086 -3.60 + H+ 1.394e-07 1.196e-07 -6.856 -6.922 -0.066 0.00 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.13 +Ca 1.540e-02 + Ca+2 1.050e-02 5.122e-03 -1.979 -2.291 -0.312 -17.57 + CaSO4 4.905e-03 4.952e-03 -2.309 -2.305 0.004 7.86 + CaOH+ 8.576e-09 7.102e-09 -8.067 -8.149 -0.082 (0) + CaHSO4+ 5.578e-09 4.619e-09 -8.254 -8.335 -0.082 (0) +H(0) 1.728e-37 + H2 8.642e-38 8.726e-38 -37.063 -37.059 0.004 28.60 +O(0) 2.874e-15 + O2 1.437e-15 1.451e-15 -14.843 -14.838 0.004 31.16 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -112.506 -112.592 -0.086 21.15 + H2S 0.000e+00 0.000e+00 -112.706 -112.702 0.004 37.20 + S-2 0.000e+00 0.000e+00 -117.954 -118.273 -0.319 (0) +S(6) 1.540e-02 + SO4-2 1.050e-02 5.021e-03 -1.979 -2.299 -0.320 16.27 + CaSO4 4.905e-03 4.952e-03 -2.309 -2.305 0.004 7.86 + HSO4- 9.058e-08 7.501e-08 -7.043 -7.125 -0.082 41.04 + CaHSO4+ 5.578e-09 4.619e-09 -8.254 -8.335 -0.082 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(309 K, 1 atm) + + Anhydrite -0.19 -4.59 -4.40 CaSO4 + Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O + H2(g) -33.94 -37.06 -3.12 H2 + H2O(g) -1.23 -0.00 1.23 H2O + H2S(g) -111.55 -119.51 -7.97 H2S + O2(g) -11.88 -14.84 -2.96 O2 + Sulfur -83.47 -78.84 4.63 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 13. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.18 -4.59 -4.42 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.851e-01 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.541e-02 1.487e-02 + S 1.541e-02 1.487e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.910 Charge balance + pe = -1.777 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 37°C) = 2888 + Density (g/cm³) = 0.99538 + Volume (L) = 0.97101 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 4.197e-02 + Mass of water (kg) = 9.645e-01 + Total alkalinity (eq/kg) = 1.261e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 37.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 54 + Total H = 1.070719e+02 + Total O = 5.359542e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 2.375e-07 1.947e-07 -6.624 -6.711 -0.086 -3.59 + H+ 1.434e-07 1.231e-07 -6.843 -6.910 -0.066 0.00 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.14 +Ca 1.541e-02 + Ca+2 1.049e-02 5.114e-03 -1.979 -2.291 -0.312 -17.57 + CaSO4 4.923e-03 4.971e-03 -2.308 -2.304 0.004 7.88 + CaOH+ 8.325e-09 6.892e-09 -8.080 -8.162 -0.082 (0) + CaHSO4+ 5.859e-09 4.850e-09 -8.232 -8.314 -0.082 (0) +H(0) 6.796e-14 + H2 3.398e-14 3.431e-14 -13.469 -13.465 0.004 28.60 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -61.733 -61.728 0.004 31.22 +S(-2) 9.472e-19 + HS- 5.796e-19 4.752e-19 -18.237 -18.323 -0.086 21.17 + H2S 3.676e-19 3.711e-19 -18.435 -18.430 0.004 37.20 + S-2 2.142e-24 1.028e-24 -23.669 -23.988 -0.319 (0) +S(6) 1.541e-02 + SO4-2 1.049e-02 5.013e-03 -1.979 -2.300 -0.321 16.34 + CaSO4 4.923e-03 4.971e-03 -2.308 -2.304 0.004 7.88 + HSO4- 9.530e-08 7.889e-08 -7.021 -7.103 -0.082 41.08 + CaHSO4+ 5.859e-09 4.850e-09 -8.232 -8.314 -0.082 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(310 K, 1 atm) + + Anhydrite -0.18 -4.59 -4.42 CaSO4 + Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O + H2(g) -10.34 -13.46 -3.12 H2 + H2O(g) -1.21 -0.00 1.21 H2O + H2S(g) -17.27 -25.23 -7.97 H2S + O2(g) -58.76 -61.73 -2.97 O2 + Sulfur -12.78 -8.17 4.61 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 14. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.17 -4.59 -4.43 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.851e-01 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.543e-02 1.488e-02 + S 1.543e-02 1.488e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.898 Charge balance + pe = 9.881 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 38°C) = 2939 + Density (g/cm³) = 0.99502 + Volume (L) = 0.97137 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 4.194e-02 + Mass of water (kg) = 9.645e-01 + Total alkalinity (eq/kg) = 1.261e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 38.00 + Electrical balance (eq) = -1.214e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 17 + Total H = 1.070719e+02 + Total O = 5.359548e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 2.471e-07 2.025e-07 -6.607 -6.694 -0.086 -3.58 + H+ 1.475e-07 1.266e-07 -6.831 -6.898 -0.066 0.00 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.14 +Ca 1.543e-02 + Ca+2 1.049e-02 5.105e-03 -1.979 -2.292 -0.313 -17.57 + CaSO4 4.940e-03 4.988e-03 -2.306 -2.302 0.004 7.91 + CaOH+ 8.083e-09 6.689e-09 -8.092 -8.175 -0.082 (0) + CaHSO4+ 6.152e-09 5.091e-09 -8.211 -8.293 -0.082 (0) +H(0) 3.435e-37 + H2 1.718e-37 1.734e-37 -36.765 -36.761 0.004 28.59 +O(0) 2.873e-15 + O2 1.436e-15 1.450e-15 -14.843 -14.839 0.004 31.28 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -111.531 -111.617 -0.086 21.19 + H2S 0.000e+00 0.000e+00 -111.727 -111.722 0.004 37.21 + S-2 0.000e+00 0.000e+00 -116.947 -117.267 -0.320 (0) +S(6) 1.543e-02 + SO4-2 1.049e-02 5.005e-03 -1.979 -2.301 -0.321 16.41 + CaSO4 4.940e-03 4.988e-03 -2.306 -2.302 0.004 7.91 + HSO4- 1.002e-07 8.295e-08 -6.999 -7.081 -0.082 41.12 + CaHSO4+ 6.152e-09 5.091e-09 -8.211 -8.293 -0.082 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(311 K, 1 atm) + + Anhydrite -0.17 -4.59 -4.43 CaSO4 + Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O + H2(g) -33.64 -36.76 -3.13 H2 + H2O(g) -1.18 -0.00 1.18 H2O + H2S(g) -110.55 -118.51 -7.97 H2S + O2(g) -11.86 -14.84 -2.97 O2 + Sulfur -82.76 -78.17 4.59 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 15. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.15 -4.59 -4.44 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.851e-01 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.543e-02 1.488e-02 + S 1.543e-02 1.488e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.886 Charge balance + pe = 9.848 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 39°C) = 2991 + Density (g/cm³) = 0.99465 + Volume (L) = 0.97173 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 4.191e-02 + Mass of water (kg) = 9.645e-01 + Total alkalinity (eq/kg) = 1.261e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 39.00 + Electrical balance (eq) = -1.214e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 15 + Total H = 1.070720e+02 + Total O = 5.359552e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 2.570e-07 2.105e-07 -6.590 -6.677 -0.087 -3.56 + H+ 1.517e-07 1.301e-07 -6.819 -6.886 -0.067 0.00 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.15 +Ca 1.543e-02 + Ca+2 1.048e-02 5.095e-03 -1.980 -2.293 -0.313 -17.57 + CaSO4 4.955e-03 5.003e-03 -2.305 -2.301 0.004 7.94 + CaOH+ 7.850e-09 6.494e-09 -8.105 -8.187 -0.082 (0) + CaHSO4+ 6.456e-09 5.341e-09 -8.190 -8.272 -0.082 (0) +H(0) 4.196e-37 + H2 2.098e-37 2.118e-37 -36.678 -36.674 0.004 28.59 +O(0) 3.801e-15 + O2 1.901e-15 1.919e-15 -14.721 -14.717 0.004 31.34 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -111.291 -111.378 -0.087 21.21 + H2S 0.000e+00 0.000e+00 -111.485 -111.481 0.004 37.21 + S-2 0.000e+00 0.000e+00 -116.693 -117.013 -0.320 (0) +S(6) 1.543e-02 + SO4-2 1.048e-02 4.995e-03 -1.980 -2.301 -0.322 16.47 + CaSO4 4.955e-03 5.003e-03 -2.305 -2.301 0.004 7.94 + HSO4- 1.054e-07 8.720e-08 -6.977 -7.060 -0.082 41.15 + CaHSO4+ 6.456e-09 5.341e-09 -8.190 -8.272 -0.082 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(312 K, 1 atm) + + Anhydrite -0.15 -4.59 -4.44 CaSO4 + Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O + H2(g) -33.55 -36.67 -3.13 H2 + H2O(g) -1.16 -0.00 1.16 H2O + H2S(g) -110.30 -118.26 -7.96 H2S + O2(g) -11.74 -14.72 -2.98 O2 + Sulfur -82.58 -78.01 4.57 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 16. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.14 -4.60 -4.45 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.544e-02 1.489e-02 + S 1.544e-02 1.489e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.874 Charge balance + pe = 9.755 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 40°C) = 3042 + Density (g/cm³) = 0.99427 + Volume (L) = 0.97210 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 4.187e-02 + Mass of water (kg) = 9.645e-01 + Total alkalinity (eq/kg) = 1.261e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 40.00 + Electrical balance (eq) = -1.214e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 17 + Total H = 1.070720e+02 + Total O = 5.359555e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 2.671e-07 2.188e-07 -6.573 -6.660 -0.087 -3.55 + H+ 1.559e-07 1.338e-07 -6.807 -6.874 -0.067 0.00 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.16 +Ca 1.544e-02 + Ca+2 1.047e-02 5.085e-03 -1.980 -2.294 -0.314 -17.57 + CaSO4 4.969e-03 5.017e-03 -2.304 -2.300 0.004 7.96 + CaOH+ 7.624e-09 6.306e-09 -8.118 -8.200 -0.082 (0) + CaHSO4+ 6.773e-09 5.602e-09 -8.169 -8.252 -0.082 (0) +H(0) 6.740e-37 + H2 3.370e-37 3.403e-37 -36.472 -36.468 0.004 28.59 +O(0) 2.896e-15 + O2 1.448e-15 1.462e-15 -14.839 -14.835 0.004 31.40 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -110.576 -110.662 -0.087 21.23 + H2S 0.000e+00 0.000e+00 -110.767 -110.763 0.004 37.21 + S-2 0.000e+00 0.000e+00 -115.961 -116.282 -0.320 (0) +S(6) 1.544e-02 + SO4-2 1.047e-02 4.985e-03 -1.980 -2.302 -0.322 16.53 + CaSO4 4.969e-03 5.017e-03 -2.304 -2.300 0.004 7.96 + HSO4- 1.108e-07 9.163e-08 -6.956 -7.038 -0.082 41.19 + CaHSO4+ 6.773e-09 5.602e-09 -8.169 -8.252 -0.082 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(313 K, 1 atm) + + Anhydrite -0.14 -4.60 -4.45 CaSO4 + Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O + H2(g) -33.34 -36.47 -3.13 H2 + H2O(g) -1.14 -0.00 1.14 H2O + H2S(g) -109.57 -117.54 -7.96 H2S + O2(g) -11.85 -14.84 -2.98 O2 + Sulfur -82.06 -77.51 4.55 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 17. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.13 -4.60 -4.46 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.544e-02 1.489e-02 + S 1.544e-02 1.489e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.862 Charge balance + pe = 9.691 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 41°C) = 3093 + Density (g/cm³) = 0.99388 + Volume (L) = 0.97248 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 4.182e-02 + Mass of water (kg) = 9.645e-01 + Total alkalinity (eq/kg) = 1.261e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 41.00 + Electrical balance (eq) = -1.213e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 15 + Total H = 1.070720e+02 + Total O = 5.359556e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 2.776e-07 2.273e-07 -6.557 -6.643 -0.087 -3.55 + H+ 1.603e-07 1.374e-07 -6.795 -6.862 -0.067 0.00 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.16 +Ca 1.544e-02 + Ca+2 1.046e-02 5.074e-03 -1.981 -2.295 -0.314 -17.57 + CaSO4 4.982e-03 5.030e-03 -2.303 -2.298 0.004 7.99 + CaOH+ 7.407e-09 6.124e-09 -8.130 -8.213 -0.083 (0) + CaHSO4+ 7.102e-09 5.872e-09 -8.149 -8.231 -0.083 (0) +H(0) 9.462e-37 + H2 4.731e-37 4.777e-37 -36.325 -36.321 0.004 28.59 +O(0) 2.876e-15 + O2 1.438e-15 1.452e-15 -14.842 -14.838 0.004 31.46 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -110.093 -110.180 -0.087 21.25 + H2S 0.000e+00 0.000e+00 -110.283 -110.279 0.004 37.22 + S-2 0.000e+00 0.000e+00 -115.464 -115.785 -0.321 (0) +S(6) 1.544e-02 + SO4-2 1.046e-02 4.975e-03 -1.981 -2.303 -0.323 16.58 + CaSO4 4.982e-03 5.030e-03 -2.303 -2.298 0.004 7.99 + HSO4- 1.164e-07 9.626e-08 -6.934 -7.017 -0.083 41.22 + CaHSO4+ 7.102e-09 5.872e-09 -8.149 -8.231 -0.083 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(314 K, 1 atm) + + Anhydrite -0.13 -4.60 -4.46 CaSO4 + Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O + H2(g) -33.19 -36.32 -3.13 H2 + H2O(g) -1.12 -0.00 1.12 H2O + H2S(g) -109.08 -117.04 -7.96 H2S + O2(g) -11.85 -14.84 -2.99 O2 + Sulfur -81.70 -77.17 4.53 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 18. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.12 -4.60 -4.48 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.544e-02 1.489e-02 + S 1.544e-02 1.489e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.850 Charge balance + pe = 9.628 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 42°C) = 3144 + Density (g/cm³) = 0.99348 + Volume (L) = 0.97287 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 4.177e-02 + Mass of water (kg) = 9.645e-01 + Total alkalinity (eq/kg) = 1.261e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 42.00 + Electrical balance (eq) = -1.214e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 15 + Total H = 1.070720e+02 + Total O = 5.359555e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 2.884e-07 2.361e-07 -6.540 -6.627 -0.087 -3.54 + H+ 1.646e-07 1.412e-07 -6.783 -6.850 -0.067 0.00 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.17 +Ca 1.544e-02 + Ca+2 1.044e-02 5.063e-03 -1.981 -2.296 -0.314 -17.57 + CaSO4 4.993e-03 5.042e-03 -2.302 -2.297 0.004 8.01 + CaHSO4+ 7.443e-09 6.153e-09 -8.128 -8.211 -0.083 (0) + CaOH+ 7.197e-09 5.949e-09 -8.143 -8.226 -0.083 (0) +H(0) 1.320e-36 + H2 6.602e-37 6.665e-37 -36.180 -36.176 0.004 28.59 +O(0) 2.879e-15 + O2 1.439e-15 1.453e-15 -14.842 -14.838 0.004 31.51 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -109.621 -109.708 -0.087 21.27 + H2S 0.000e+00 0.000e+00 -109.808 -109.804 0.004 37.22 + S-2 0.000e+00 0.000e+00 -114.976 -115.297 -0.321 (0) +S(6) 1.544e-02 + SO4-2 1.044e-02 4.964e-03 -1.981 -2.304 -0.323 16.63 + CaSO4 4.993e-03 5.042e-03 -2.302 -2.297 0.004 8.01 + HSO4- 1.223e-07 1.011e-07 -6.913 -6.995 -0.083 41.26 + CaHSO4+ 7.443e-09 6.153e-09 -8.128 -8.211 -0.083 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(315 K, 1 atm) + + Anhydrite -0.12 -4.60 -4.48 CaSO4 + Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O + H2(g) -33.05 -36.18 -3.13 H2 + H2O(g) -1.09 -0.00 1.09 H2O + H2S(g) -108.60 -116.56 -7.96 H2S + O2(g) -11.84 -14.84 -2.99 O2 + Sulfur -81.35 -76.85 4.51 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 19. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.11 -4.60 -4.49 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.543e-02 1.488e-02 + S 1.543e-02 1.488e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.839 Charge balance + pe = 9.566 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 43°C) = 3194 + Density (g/cm³) = 0.99308 + Volume (L) = 0.97326 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 4.171e-02 + Mass of water (kg) = 9.645e-01 + Total alkalinity (eq/kg) = 1.261e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 43.00 + Electrical balance (eq) = -1.214e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 15 + Total H = 1.070720e+02 + Total O = 5.359552e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 2.996e-07 2.452e-07 -6.523 -6.611 -0.087 -3.54 + H+ 1.691e-07 1.450e-07 -6.772 -6.839 -0.067 0.00 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.18 +Ca 1.543e-02 + Ca+2 1.043e-02 5.051e-03 -1.982 -2.297 -0.315 -17.57 + CaSO4 5.003e-03 5.052e-03 -2.301 -2.297 0.004 8.04 + CaHSO4+ 7.798e-09 6.445e-09 -8.108 -8.191 -0.083 (0) + CaOH+ 6.994e-09 5.780e-09 -8.155 -8.238 -0.083 (0) +H(0) 1.839e-36 + H2 9.196e-37 9.285e-37 -36.036 -36.032 0.004 28.59 +O(0) 2.879e-15 + O2 1.439e-15 1.453e-15 -14.842 -14.838 0.004 31.57 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -109.151 -109.238 -0.087 21.28 + H2S 0.000e+00 0.000e+00 -109.336 -109.332 0.004 37.22 + S-2 0.000e+00 0.000e+00 -114.491 -114.813 -0.322 (0) +S(6) 1.543e-02 + SO4-2 1.043e-02 4.952e-03 -1.982 -2.305 -0.323 16.67 + CaSO4 5.003e-03 5.052e-03 -2.301 -2.297 0.004 8.04 + HSO4- 1.284e-07 1.061e-07 -6.891 -6.974 -0.083 41.29 + CaHSO4+ 7.798e-09 6.445e-09 -8.108 -8.191 -0.083 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(316 K, 1 atm) + + Anhydrite -0.11 -4.60 -4.49 CaSO4 + Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O + H2(g) -32.90 -36.03 -3.13 H2 + H2O(g) -1.07 -0.00 1.07 H2O + H2S(g) -108.12 -116.08 -7.96 H2S + O2(g) -11.84 -14.84 -3.00 O2 + Sulfur -81.01 -76.52 4.49 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 20. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.10 -4.60 -4.50 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.542e-02 1.488e-02 + S 1.542e-02 1.488e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.827 Charge balance + pe = 9.503 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 44°C) = 3245 + Density (g/cm³) = 0.99267 + Volume (L) = 0.97366 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 4.165e-02 + Mass of water (kg) = 9.645e-01 + Total alkalinity (eq/kg) = 1.261e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 44.00 + Electrical balance (eq) = -1.215e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 15 + Total H = 1.070719e+02 + Total O = 5.359548e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 3.111e-07 2.545e-07 -6.507 -6.594 -0.087 -3.53 + H+ 1.736e-07 1.488e-07 -6.760 -6.827 -0.067 0.00 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.19 +Ca 1.542e-02 + Ca+2 1.041e-02 5.038e-03 -1.982 -2.298 -0.315 -17.57 + CaSO4 5.012e-03 5.060e-03 -2.300 -2.296 0.004 8.06 + CaHSO4+ 8.167e-09 6.747e-09 -8.088 -8.171 -0.083 (0) + CaOH+ 6.799e-09 5.617e-09 -8.168 -8.250 -0.083 (0) +H(0) 2.558e-36 + H2 1.279e-36 1.292e-36 -35.893 -35.889 0.004 28.59 +O(0) 2.875e-15 + O2 1.438e-15 1.451e-15 -14.842 -14.838 0.004 31.62 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -108.683 -108.770 -0.087 21.29 + H2S 0.000e+00 0.000e+00 -108.866 -108.862 0.004 37.22 + S-2 0.000e+00 0.000e+00 -114.007 -114.330 -0.322 (0) +S(6) 1.542e-02 + SO4-2 1.041e-02 4.940e-03 -1.982 -2.306 -0.324 16.71 + CaSO4 5.012e-03 5.060e-03 -2.300 -2.296 0.004 8.06 + HSO4- 1.348e-07 1.114e-07 -6.870 -6.953 -0.083 41.32 + CaHSO4+ 8.167e-09 6.747e-09 -8.088 -8.171 -0.083 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(317 K, 1 atm) + + Anhydrite -0.10 -4.60 -4.50 CaSO4 + Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O + H2(g) -32.76 -35.89 -3.13 H2 + H2O(g) -1.05 -0.00 1.05 H2O + H2S(g) -107.64 -115.60 -7.96 H2S + O2(g) -11.83 -14.84 -3.00 O2 + Sulfur -80.66 -76.20 4.46 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 21. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.09 -4.61 -4.51 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.851e-01 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.541e-02 1.487e-02 + S 1.541e-02 1.487e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.816 Charge balance + pe = 9.442 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 45°C) = 3294 + Density (g/cm³) = 0.99225 + Volume (L) = 0.97407 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 4.158e-02 + Mass of water (kg) = 9.645e-01 + Total alkalinity (eq/kg) = 1.261e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 45.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 20 + Total H = 1.070719e+02 + Total O = 5.359542e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 3.229e-07 2.641e-07 -6.491 -6.578 -0.087 -3.53 + H+ 1.782e-07 1.527e-07 -6.749 -6.816 -0.067 0.00 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.19 +Ca 1.541e-02 + Ca+2 1.040e-02 5.025e-03 -1.983 -2.299 -0.316 -17.58 + CaSO4 5.019e-03 5.068e-03 -2.299 -2.295 0.004 8.08 + CaHSO4+ 8.549e-09 7.061e-09 -8.068 -8.151 -0.083 (0) + CaOH+ 6.610e-09 5.460e-09 -8.180 -8.263 -0.083 (0) +H(0) 3.550e-36 + H2 1.775e-36 1.792e-36 -35.751 -35.747 0.004 28.59 +O(0) 2.874e-15 + O2 1.437e-15 1.451e-15 -14.843 -14.838 0.004 31.67 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -108.219 -108.306 -0.087 21.30 + H2S 0.000e+00 0.000e+00 -108.399 -108.395 0.004 37.23 + S-2 0.000e+00 0.000e+00 -113.528 -113.850 -0.323 (0) +S(6) 1.541e-02 + SO4-2 1.040e-02 4.927e-03 -1.983 -2.307 -0.324 16.75 + CaSO4 5.019e-03 5.068e-03 -2.299 -2.295 0.004 8.08 + HSO4- 1.415e-07 1.169e-07 -6.849 -6.932 -0.083 41.35 + CaHSO4+ 8.549e-09 7.061e-09 -8.068 -8.151 -0.083 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(318 K, 1 atm) + + Anhydrite -0.09 -4.61 -4.51 CaSO4 + Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O + H2(g) -32.61 -35.75 -3.13 H2 + H2O(g) -1.03 -0.00 1.03 H2O + H2S(g) -107.17 -115.12 -7.95 H2S + O2(g) -11.83 -14.84 -3.01 O2 + Sulfur -80.32 -75.88 4.44 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 22. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.08 -4.61 -4.53 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.851e-01 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.540e-02 1.485e-02 + S 1.540e-02 1.485e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.805 Charge balance + pe = 9.380 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 46°C) = 3344 + Density (g/cm³) = 0.99183 + Volume (L) = 0.97449 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 4.151e-02 + Mass of water (kg) = 9.645e-01 + Total alkalinity (eq/kg) = 1.261e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 46.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 21 + Total H = 1.070719e+02 + Total O = 5.359535e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 3.350e-07 2.740e-07 -6.475 -6.562 -0.087 -3.53 + H+ 1.828e-07 1.566e-07 -6.738 -6.805 -0.067 0.00 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.20 +Ca 1.540e-02 + Ca+2 1.038e-02 5.011e-03 -1.984 -2.300 -0.316 -17.58 + CaSO4 5.025e-03 5.073e-03 -2.299 -2.295 0.004 8.11 + CaHSO4+ 8.945e-09 7.386e-09 -8.048 -8.132 -0.083 (0) + CaOH+ 6.428e-09 5.308e-09 -8.192 -8.275 -0.083 (0) +H(0) 4.913e-36 + H2 2.456e-36 2.480e-36 -35.610 -35.606 0.004 28.59 +O(0) 2.877e-15 + O2 1.438e-15 1.452e-15 -14.842 -14.838 0.004 31.72 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -107.759 -107.846 -0.087 21.31 + H2S 0.000e+00 0.000e+00 -107.937 -107.933 0.004 37.23 + S-2 0.000e+00 0.000e+00 -113.053 -113.376 -0.323 (0) +S(6) 1.540e-02 + SO4-2 1.038e-02 4.914e-03 -1.984 -2.309 -0.325 16.78 + CaSO4 5.025e-03 5.073e-03 -2.299 -2.295 0.004 8.11 + HSO4- 1.485e-07 1.226e-07 -6.828 -6.912 -0.083 41.37 + CaHSO4+ 8.945e-09 7.386e-09 -8.048 -8.132 -0.083 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(319 K, 1 atm) + + Anhydrite -0.08 -4.61 -4.53 CaSO4 + Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O + H2(g) -32.47 -35.61 -3.13 H2 + H2O(g) -1.00 -0.00 1.00 H2O + H2S(g) -106.70 -114.65 -7.95 H2S + O2(g) -11.82 -14.84 -3.01 O2 + Sulfur -79.99 -75.56 4.42 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 23. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.07 -4.61 -4.54 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.852e-01 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.539e-02 1.484e-02 + S 1.539e-02 1.484e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.794 Charge balance + pe = 9.319 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 47°C) = 3393 + Density (g/cm³) = 0.99140 + Volume (L) = 0.97491 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 4.142e-02 + Mass of water (kg) = 9.645e-01 + Total alkalinity (eq/kg) = 1.261e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 47.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 19 + Total H = 1.070718e+02 + Total O = 5.359526e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 3.476e-07 2.842e-07 -6.459 -6.546 -0.087 -3.53 + H+ 1.875e-07 1.606e-07 -6.727 -6.794 -0.067 0.00 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.21 +Ca 1.539e-02 + Ca+2 1.036e-02 4.997e-03 -1.985 -2.301 -0.316 -17.59 + CaSO4 5.030e-03 5.078e-03 -2.298 -2.294 0.004 8.13 + CaHSO4+ 9.355e-09 7.723e-09 -8.029 -8.112 -0.083 (0) + CaOH+ 6.252e-09 5.162e-09 -8.204 -8.287 -0.083 (0) +H(0) 6.789e-36 + H2 3.395e-36 3.427e-36 -35.469 -35.465 0.004 28.59 +O(0) 2.875e-15 + O2 1.438e-15 1.451e-15 -14.842 -14.838 0.004 31.77 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -107.301 -107.388 -0.087 21.32 + H2S 0.000e+00 0.000e+00 -107.476 -107.472 0.004 37.23 + S-2 0.000e+00 0.000e+00 -112.579 -112.903 -0.323 (0) +S(6) 1.539e-02 + SO4-2 1.036e-02 4.900e-03 -1.985 -2.310 -0.325 16.81 + CaSO4 5.030e-03 5.078e-03 -2.298 -2.294 0.004 8.13 + HSO4- 1.557e-07 1.286e-07 -6.808 -6.891 -0.083 41.40 + CaHSO4+ 9.355e-09 7.723e-09 -8.029 -8.112 -0.083 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(320 K, 1 atm) + + Anhydrite -0.07 -4.61 -4.54 CaSO4 + Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O + H2(g) -32.33 -35.47 -3.13 H2 + H2O(g) -0.98 -0.00 0.98 H2O + H2S(g) -106.23 -114.18 -7.95 H2S + O2(g) -11.82 -14.84 -3.02 O2 + Sulfur -79.65 -75.25 4.40 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 24. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.06 -4.61 -4.55 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.852e-01 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.537e-02 1.482e-02 + S 1.537e-02 1.482e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.783 Charge balance + pe = 9.257 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 48°C) = 3442 + Density (g/cm³) = 0.99096 + Volume (L) = 0.97534 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 4.134e-02 + Mass of water (kg) = 9.645e-01 + Total alkalinity (eq/kg) = 1.261e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 48.00 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 18 + Total H = 1.070717e+02 + Total O = 5.359515e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 3.605e-07 2.947e-07 -6.443 -6.531 -0.088 -3.54 + H+ 1.922e-07 1.646e-07 -6.716 -6.783 -0.067 0.00 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.22 +Ca 1.537e-02 + Ca+2 1.033e-02 4.983e-03 -1.986 -2.303 -0.317 -17.60 + CaSO4 5.033e-03 5.081e-03 -2.298 -2.294 0.004 8.15 + CaHSO4+ 9.781e-09 8.072e-09 -8.010 -8.093 -0.083 (0) + CaOH+ 6.083e-09 5.020e-09 -8.216 -8.299 -0.083 (0) +H(0) 9.405e-36 + H2 4.702e-36 4.747e-36 -35.328 -35.324 0.004 28.59 +O(0) 2.849e-15 + O2 1.424e-15 1.438e-15 -14.846 -14.842 0.004 31.83 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -106.838 -106.926 -0.088 21.33 + H2S 0.000e+00 0.000e+00 -107.010 -107.006 0.004 37.23 + S-2 0.000e+00 0.000e+00 -112.101 -112.425 -0.324 (0) +S(6) 1.537e-02 + SO4-2 1.033e-02 4.886e-03 -1.986 -2.311 -0.325 16.84 + CaSO4 5.033e-03 5.081e-03 -2.298 -2.294 0.004 8.15 + HSO4- 1.633e-07 1.348e-07 -6.787 -6.870 -0.083 41.42 + CaHSO4+ 9.781e-09 8.072e-09 -8.010 -8.093 -0.083 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(321 K, 1 atm) + + Anhydrite -0.06 -4.61 -4.55 CaSO4 + Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O + H2(g) -32.19 -35.32 -3.14 H2 + H2O(g) -0.96 -0.00 0.96 H2O + H2S(g) -105.76 -113.71 -7.95 H2S + O2(g) -11.82 -14.84 -3.02 O2 + Sulfur -79.31 -74.93 4.38 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 25. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.05 -4.62 -4.56 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.852e-01 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.535e-02 1.480e-02 + S 1.535e-02 1.480e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.773 Charge balance + pe = 9.197 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 49°C) = 3490 + Density (g/cm³) = 0.99051 + Volume (L) = 0.97578 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 4.125e-02 + Mass of water (kg) = 9.645e-01 + Total alkalinity (eq/kg) = 1.261e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 49.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 18 + Total H = 1.070716e+02 + Total O = 5.359503e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 3.737e-07 3.054e-07 -6.427 -6.515 -0.088 -3.54 + H+ 1.970e-07 1.687e-07 -6.705 -6.773 -0.067 0.00 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.23 +Ca 1.535e-02 + Ca+2 1.031e-02 4.967e-03 -1.987 -2.304 -0.317 -17.60 + CaSO4 5.035e-03 5.083e-03 -2.298 -2.294 0.004 8.17 + CaHSO4+ 1.022e-08 8.434e-09 -7.991 -8.074 -0.083 (0) + CaOH+ 5.919e-09 4.884e-09 -8.228 -8.311 -0.083 (0) +H(0) 1.294e-35 + H2 6.471e-36 6.533e-36 -35.189 -35.185 0.004 28.59 +O(0) 2.849e-15 + O2 1.424e-15 1.438e-15 -14.846 -14.842 0.004 31.88 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -106.386 -106.474 -0.088 21.33 + H2S 0.000e+00 0.000e+00 -106.556 -106.552 0.004 37.23 + S-2 0.000e+00 0.000e+00 -111.634 -111.958 -0.324 (0) +S(6) 1.535e-02 + SO4-2 1.031e-02 4.872e-03 -1.987 -2.312 -0.326 16.86 + CaSO4 5.035e-03 5.083e-03 -2.298 -2.294 0.004 8.17 + HSO4- 1.711e-07 1.412e-07 -6.767 -6.850 -0.083 41.44 + CaHSO4+ 1.022e-08 8.434e-09 -7.991 -8.074 -0.083 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(322 K, 1 atm) + + Anhydrite -0.05 -4.62 -4.56 CaSO4 + Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O + H2(g) -32.05 -35.18 -3.14 H2 + H2O(g) -0.94 -0.00 0.94 H2O + H2S(g) -105.30 -113.25 -7.95 H2S + O2(g) -11.82 -14.84 -3.03 O2 + Sulfur -78.98 -74.61 4.36 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 26. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.04 -4.62 -4.58 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.852e-01 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.532e-02 1.478e-02 + S 1.532e-02 1.478e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.762 Charge balance + pe = -1.655 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 3538 + Density (g/cm³) = 0.99006 + Volume (L) = 0.97622 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 4.115e-02 + Mass of water (kg) = 9.645e-01 + Total alkalinity (eq/kg) = 1.261e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 50.00 + Electrical balance (eq) = -1.208e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 48 + Total H = 1.070716e+02 + Total O = 5.359489e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 3.874e-07 3.165e-07 -6.412 -6.500 -0.088 -3.55 + H+ 2.019e-07 1.728e-07 -6.695 -6.762 -0.067 0.00 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.23 +Ca 1.532e-02 + Ca+2 1.029e-02 4.952e-03 -1.988 -2.305 -0.318 -17.61 + CaSO4 5.036e-03 5.084e-03 -2.298 -2.294 0.004 8.19 + CaHSO4+ 1.068e-08 8.808e-09 -7.972 -8.055 -0.084 (0) + CaOH+ 5.761e-09 4.752e-09 -8.240 -8.323 -0.084 (0) +H(0) 6.798e-14 + H2 3.399e-14 3.431e-14 -13.469 -13.465 0.004 28.59 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -58.011 -58.007 0.004 31.92 +S(-2) 4.155e-20 + HS- 2.472e-20 2.020e-20 -19.607 -19.695 -0.088 21.34 + H2S 1.683e-20 1.699e-20 -19.774 -19.770 0.004 37.24 + S-2 1.446e-25 6.851e-26 -24.840 -25.164 -0.324 (0) +S(6) 1.532e-02 + SO4-2 1.029e-02 4.856e-03 -1.988 -2.314 -0.326 16.88 + CaSO4 5.036e-03 5.084e-03 -2.298 -2.294 0.004 8.19 + HSO4- 1.793e-07 1.479e-07 -6.746 -6.830 -0.084 41.46 + CaHSO4+ 1.068e-08 8.808e-09 -7.972 -8.055 -0.084 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(323 K, 1 atm) + + Anhydrite -0.04 -4.62 -4.58 CaSO4 + Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O + H2(g) -10.33 -13.46 -3.14 H2 + H2O(g) -0.92 -0.00 0.92 H2O + H2S(g) -18.51 -26.46 -7.95 H2S + O2(g) -54.98 -58.01 -3.03 O2 + Sulfur -13.90 -9.55 4.34 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 27. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.03 -4.62 -4.59 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.852e-01 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.530e-02 1.475e-02 + S 1.530e-02 1.475e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.752 Charge balance + pe = 9.078 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 51°C) = 3586 + Density (g/cm³) = 0.98960 + Volume (L) = 0.97667 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 4.105e-02 + Mass of water (kg) = 9.645e-01 + Total alkalinity (eq/kg) = 1.261e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 51.00 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 17 + Total H = 1.070714e+02 + Total O = 5.359474e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 4.014e-07 3.280e-07 -6.396 -6.484 -0.088 -3.56 + H+ 2.068e-07 1.770e-07 -6.684 -6.752 -0.068 0.00 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.24 +Ca 1.530e-02 + Ca+2 1.026e-02 4.936e-03 -1.989 -2.307 -0.318 -17.62 + CaSO4 5.036e-03 5.083e-03 -2.298 -2.294 0.004 8.21 + CaHSO4+ 1.115e-08 9.194e-09 -7.953 -8.036 -0.084 (0) + CaOH+ 5.608e-09 4.625e-09 -8.251 -8.335 -0.084 (0) +H(0) 2.423e-35 + H2 1.212e-35 1.223e-35 -34.917 -34.912 0.004 28.59 +O(0) 2.880e-15 + O2 1.440e-15 1.454e-15 -14.842 -14.838 0.004 31.97 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -105.501 -105.588 -0.088 21.34 + H2S 0.000e+00 0.000e+00 -105.665 -105.661 0.004 37.24 + S-2 0.000e+00 0.000e+00 -110.718 -111.043 -0.325 (0) +S(6) 1.530e-02 + SO4-2 1.026e-02 4.841e-03 -1.989 -2.315 -0.326 16.89 + CaSO4 5.036e-03 5.083e-03 -2.298 -2.294 0.004 8.21 + HSO4- 1.879e-07 1.549e-07 -6.726 -6.810 -0.084 41.48 + CaHSO4+ 1.115e-08 9.194e-09 -7.953 -8.036 -0.084 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(324 K, 1 atm) + + Anhydrite -0.03 -4.62 -4.59 CaSO4 + Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O + H2(g) -31.78 -34.91 -3.14 H2 + H2O(g) -0.89 -0.00 0.89 H2O + H2S(g) -104.39 -112.34 -7.95 H2S + O2(g) -11.80 -14.84 -3.03 O2 + Sulfur -78.32 -74.00 4.32 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 28. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.02 -4.62 -4.60 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.853e-01 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.527e-02 1.473e-02 + S 1.527e-02 1.473e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.742 Charge balance + pe = 9.047 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 52°C) = 3633 + Density (g/cm³) = 0.98913 + Volume (L) = 0.97712 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 4.094e-02 + Mass of water (kg) = 9.645e-01 + Total alkalinity (eq/kg) = 1.261e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 52.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 18 + Total H = 1.070713e+02 + Total O = 5.359458e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 4.159e-07 3.397e-07 -6.381 -6.469 -0.088 -3.57 + H+ 2.117e-07 1.812e-07 -6.674 -6.742 -0.068 0.00 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.25 +Ca 1.527e-02 + Ca+2 1.023e-02 4.919e-03 -1.990 -2.308 -0.318 -17.63 + CaSO4 5.034e-03 5.082e-03 -2.298 -2.294 0.004 8.23 + CaHSO4+ 1.163e-08 9.594e-09 -7.934 -8.018 -0.084 (0) + CaOH+ 5.460e-09 4.503e-09 -8.263 -8.347 -0.084 (0) +H(0) 2.901e-35 + H2 1.451e-35 1.464e-35 -34.838 -34.834 0.004 28.59 +O(0) 3.761e-15 + O2 1.880e-15 1.898e-15 -14.726 -14.722 0.004 32.02 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -105.289 -105.377 -0.088 21.34 + H2S 0.000e+00 0.000e+00 -105.450 -105.446 0.004 37.24 + S-2 0.000e+00 0.000e+00 -110.492 -110.817 -0.325 (0) +S(6) 1.527e-02 + SO4-2 1.023e-02 4.825e-03 -1.990 -2.317 -0.327 16.90 + CaSO4 5.034e-03 5.082e-03 -2.298 -2.294 0.004 8.23 + HSO4- 1.967e-07 1.622e-07 -6.706 -6.790 -0.084 41.50 + CaHSO4+ 1.163e-08 9.594e-09 -7.934 -8.018 -0.084 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(325 K, 1 atm) + + Anhydrite -0.02 -4.62 -4.60 CaSO4 + Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O + H2(g) -31.70 -34.83 -3.14 H2 + H2O(g) -0.87 -0.00 0.87 H2O + H2S(g) -104.17 -112.12 -7.94 H2S + O2(g) -11.68 -14.72 -3.04 O2 + Sulfur -78.17 -73.87 4.30 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 29. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.01 -4.63 -4.61 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.853e-01 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.524e-02 1.470e-02 + S 1.524e-02 1.470e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.732 Charge balance + pe = 8.957 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 53°C) = 3679 + Density (g/cm³) = 0.98866 + Volume (L) = 0.97759 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 4.083e-02 + Mass of water (kg) = 9.645e-01 + Total alkalinity (eq/kg) = 1.261e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 53.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 18 + Total H = 1.070712e+02 + Total O = 5.359440e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 4.308e-07 3.518e-07 -6.366 -6.454 -0.088 -3.58 + H+ 2.167e-07 1.855e-07 -6.664 -6.732 -0.068 0.00 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.26 +Ca 1.524e-02 + Ca+2 1.021e-02 4.902e-03 -1.991 -2.310 -0.319 -17.64 + CaSO4 5.031e-03 5.078e-03 -2.298 -2.294 0.004 8.25 + CaHSO4+ 1.214e-08 1.001e-08 -7.916 -8.000 -0.084 (0) + CaOH+ 5.318e-09 4.384e-09 -8.274 -8.358 -0.084 (0) +H(0) 4.556e-35 + H2 2.278e-35 2.300e-35 -34.642 -34.638 0.004 28.59 +O(0) 2.843e-15 + O2 1.422e-15 1.435e-15 -14.847 -14.843 0.004 32.07 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -104.606 -104.694 -0.088 21.34 + H2S 0.000e+00 0.000e+00 -104.764 -104.760 0.004 37.24 + S-2 0.000e+00 0.000e+00 -109.794 -110.119 -0.325 (0) +S(6) 1.524e-02 + SO4-2 1.021e-02 4.808e-03 -1.991 -2.318 -0.327 16.91 + CaSO4 5.031e-03 5.078e-03 -2.298 -2.294 0.004 8.25 + HSO4- 2.059e-07 1.698e-07 -6.686 -6.770 -0.084 41.52 + CaHSO4+ 1.214e-08 1.001e-08 -7.916 -8.000 -0.084 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(326 K, 1 atm) + + Anhydrite -0.01 -4.63 -4.61 CaSO4 + Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O + H2(g) -31.50 -34.64 -3.14 H2 + H2O(g) -0.85 -0.00 0.85 H2O + H2S(g) -103.48 -111.43 -7.94 H2S + O2(g) -11.80 -14.84 -3.04 O2 + Sulfur -77.67 -73.38 4.28 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 30. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.00 -4.63 -4.63 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.853e-01 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.520e-02 1.466e-02 + S 1.520e-02 1.466e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.722 Charge balance + pe = -1.622 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 54°C) = 3726 + Density (g/cm³) = 0.98818 + Volume (L) = 0.97806 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 4.071e-02 + Mass of water (kg) = 9.645e-01 + Total alkalinity (eq/kg) = 1.261e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 54.00 + Electrical balance (eq) = -1.012e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 46 + Total H = 1.070711e+02 + Total O = 5.359420e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 4.461e-07 3.642e-07 -6.351 -6.439 -0.088 -3.59 + H+ 2.218e-07 1.898e-07 -6.654 -6.722 -0.068 0.00 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.27 +Ca 1.520e-02 + Ca+2 1.018e-02 4.884e-03 -1.992 -2.311 -0.319 -17.65 + CaSO4 5.027e-03 5.074e-03 -2.299 -2.295 0.004 8.27 + CaHSO4+ 1.266e-08 1.043e-08 -7.898 -7.982 -0.084 (0) + CaOH+ 5.180e-09 4.270e-09 -8.286 -8.370 -0.084 (0) +H(0) 6.798e-14 + H2 3.399e-14 3.431e-14 -13.469 -13.465 0.004 28.59 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -56.926 -56.922 0.004 32.11 +S(-2) 1.656e-20 + HS- 9.745e-21 7.957e-21 -20.011 -20.099 -0.088 21.34 + H2S 6.817e-21 6.881e-21 -20.166 -20.162 0.004 37.24 + S-2 6.551e-26 3.096e-26 -25.184 -25.509 -0.326 (0) +S(6) 1.520e-02 + SO4-2 1.018e-02 4.791e-03 -1.992 -2.320 -0.327 16.92 + CaSO4 5.027e-03 5.074e-03 -2.299 -2.295 0.004 8.27 + HSO4- 2.155e-07 1.777e-07 -6.666 -6.750 -0.084 41.53 + CaHSO4+ 1.266e-08 1.043e-08 -7.898 -7.982 -0.084 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(327 K, 1 atm) + + Anhydrite -0.00 -4.63 -4.63 CaSO4 + Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O + H2(g) -10.33 -13.46 -3.14 H2 + H2O(g) -0.83 -0.00 0.83 H2O + H2S(g) -18.88 -26.82 -7.94 H2S + O2(g) -53.88 -56.92 -3.05 O2 + Sulfur -14.23 -9.96 4.26 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 31. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite 0.00 -4.64 -4.64 1.000e+00 1.984e+00 9.845e-01 +Gypsum -0.01 -4.64 -4.63 1.000e+00 0 -1.000e+00 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.500e-02 1.554e-02 + S 1.500e-02 1.554e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.711 Charge balance + pe = 8.832 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 55°C) = 3738 + Density (g/cm³) = 0.98767 + Volume (L) = 1.05111 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 4.020e-02 + Mass of water (kg) = 1.036e+00 + Total alkalinity (eq/kg) = 1.174e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 55.00 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 18 + Total H = 1.150124e+02 + Total O = 5.756840e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 4.606e-07 3.763e-07 -6.337 -6.424 -0.088 -3.60 + H+ 2.272e-07 1.944e-07 -6.644 -6.711 -0.068 0.00 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.28 +Ca 1.500e-02 + Ca+2 1.005e-02 4.833e-03 -1.998 -2.316 -0.318 -17.67 + CaSO4 4.953e-03 4.999e-03 -2.305 -2.301 0.004 8.29 + CaHSO4+ 1.303e-08 1.074e-08 -7.885 -7.969 -0.084 (0) + CaOH+ 5.000e-09 4.123e-09 -8.301 -8.385 -0.084 (0) +H(0) 8.743e-35 + H2 4.372e-35 4.412e-35 -34.359 -34.355 0.004 28.58 +O(0) 2.654e-15 + O2 1.327e-15 1.339e-15 -14.877 -14.873 0.004 32.16 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -103.677 -103.764 -0.088 21.34 + H2S 0.000e+00 0.000e+00 -103.828 -103.824 0.004 37.25 + S-2 0.000e+00 0.000e+00 -108.836 -109.160 -0.325 (0) +S(6) 1.500e-02 + SO4-2 1.005e-02 4.742e-03 -1.998 -2.324 -0.326 16.91 + CaSO4 4.953e-03 4.999e-03 -2.305 -2.301 0.004 8.29 + HSO4- 2.242e-07 1.849e-07 -6.649 -6.733 -0.084 41.54 + CaHSO4+ 1.303e-08 1.074e-08 -7.885 -7.969 -0.084 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(328 K, 1 atm) + + Anhydrite 0.00 -4.64 -4.64 CaSO4 + Gypsum -0.01 -4.64 -4.63 CaSO4:2H2O + H2(g) -31.22 -34.36 -3.14 H2 + H2O(g) -0.81 -0.00 0.81 H2O + H2S(g) -102.53 -110.48 -7.94 H2S + O2(g) -11.82 -14.87 -3.05 O2 + Sulfur -76.98 -72.74 4.25 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 32. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite 0.00 -4.65 -4.65 1.000e+00 1.985e+00 9.848e-01 +Gypsum -0.02 -4.65 -4.64 1.000e+00 0 -1.000e+00 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.470e-02 1.523e-02 + S 1.470e-02 1.523e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.700 Charge balance + pe = 8.775 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 56°C) = 3729 + Density (g/cm³) = 0.98714 + Volume (L) = 1.05163 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 3.946e-02 + Mass of water (kg) = 1.036e+00 + Total alkalinity (eq/kg) = 1.174e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 56.00 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 18 + Total H = 1.150124e+02 + Total O = 5.756715e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 4.748e-07 3.883e-07 -6.324 -6.411 -0.087 -3.62 + H+ 2.328e-07 1.993e-07 -6.633 -6.700 -0.067 0.00 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.29 +Ca 1.470e-02 + Ca+2 9.866e-03 4.760e-03 -2.006 -2.322 -0.317 -17.68 + CaSO4 4.838e-03 4.882e-03 -2.315 -2.311 0.004 8.31 + CaHSO4+ 1.330e-08 1.098e-08 -7.876 -7.960 -0.083 (0) + CaOH+ 4.799e-09 3.961e-09 -8.319 -8.402 -0.083 (0) +H(0) 1.190e-34 + H2 5.949e-35 6.003e-35 -34.226 -34.222 0.004 28.58 +O(0) 2.644e-15 + O2 1.322e-15 1.334e-15 -14.879 -14.875 0.004 32.20 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -103.245 -103.333 -0.087 21.34 + H2S 0.000e+00 0.000e+00 -103.391 -103.387 0.004 37.25 + S-2 0.000e+00 0.000e+00 -108.392 -108.715 -0.323 (0) +S(6) 1.470e-02 + SO4-2 9.866e-03 4.672e-03 -2.006 -2.330 -0.325 16.90 + CaSO4 4.838e-03 4.882e-03 -2.315 -2.311 0.004 8.31 + HSO4- 2.323e-07 1.918e-07 -6.634 -6.717 -0.083 41.55 + CaHSO4+ 1.330e-08 1.098e-08 -7.876 -7.960 -0.083 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(329 K, 1 atm) + + Anhydrite 0.00 -4.65 -4.65 CaSO4 + Gypsum -0.02 -4.65 -4.64 CaSO4:2H2O + H2(g) -31.08 -34.22 -3.14 H2 + H2O(g) -0.79 -0.00 0.79 H2O + H2S(g) -102.09 -110.03 -7.94 H2S + O2(g) -11.82 -14.87 -3.05 O2 + Sulfur -76.66 -72.44 4.23 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 33. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite 0.00 -4.67 -4.67 1.000e+00 1.985e+00 9.851e-01 +Gypsum -0.03 -4.67 -4.64 1.000e+00 0 -1.000e+00 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.441e-02 1.493e-02 + S 1.441e-02 1.493e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.690 Charge balance + pe = 8.718 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 57°C) = 3719 + Density (g/cm³) = 0.98661 + Volume (L) = 1.05216 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 3.874e-02 + Mass of water (kg) = 1.036e+00 + Total alkalinity (eq/kg) = 1.174e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 57.00 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 18 + Total H = 1.150124e+02 + Total O = 5.756593e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 4.893e-07 4.006e-07 -6.310 -6.397 -0.087 -3.64 + H+ 2.385e-07 2.043e-07 -6.623 -6.690 -0.067 0.00 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.30 +Ca 1.441e-02 + Ca+2 9.684e-03 4.689e-03 -2.014 -2.329 -0.315 -17.70 + CaSO4 4.725e-03 4.767e-03 -2.326 -2.322 0.004 8.32 + CaHSO4+ 1.357e-08 1.121e-08 -7.868 -7.950 -0.083 (0) + CaOH+ 4.607e-09 3.806e-09 -8.337 -8.419 -0.083 (0) +H(0) 1.607e-34 + H2 8.034e-35 8.106e-35 -34.095 -34.091 0.004 28.58 +O(0) 2.663e-15 + O2 1.332e-15 1.343e-15 -14.876 -14.872 0.004 32.25 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -102.827 -102.913 -0.087 21.33 + H2S 0.000e+00 0.000e+00 -102.968 -102.964 0.004 37.25 + S-2 0.000e+00 0.000e+00 -107.961 -108.282 -0.321 (0) +S(6) 1.441e-02 + SO4-2 9.684e-03 4.603e-03 -2.014 -2.337 -0.323 16.89 + CaSO4 4.725e-03 4.767e-03 -2.326 -2.322 0.004 8.32 + HSO4- 2.407e-07 1.989e-07 -6.619 -6.701 -0.083 41.56 + CaHSO4+ 1.357e-08 1.121e-08 -7.868 -7.950 -0.083 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(330 K, 1 atm) + + Anhydrite 0.00 -4.67 -4.67 CaSO4 + Gypsum -0.03 -4.67 -4.64 CaSO4:2H2O + H2(g) -30.95 -34.09 -3.14 H2 + H2O(g) -0.77 -0.00 0.77 H2O + H2S(g) -101.66 -109.60 -7.94 H2S + O2(g) -11.82 -14.87 -3.06 O2 + Sulfur -76.35 -72.15 4.21 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 34. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite 0.00 -4.68 -4.68 1.000e+00 1.985e+00 9.854e-01 +Gypsum -0.04 -4.68 -4.64 1.000e+00 0 -1.000e+00 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.412e-02 1.463e-02 + S 1.412e-02 1.463e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.679 Charge balance + pe = 8.691 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 58°C) = 3709 + Density (g/cm³) = 0.98607 + Volume (L) = 1.05269 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 3.802e-02 + Mass of water (kg) = 1.036e+00 + Total alkalinity (eq/kg) = 1.174e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 58.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 17 + Total H = 1.150124e+02 + Total O = 5.756472e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 5.041e-07 4.132e-07 -6.298 -6.384 -0.086 -3.66 + H+ 2.442e-07 2.094e-07 -6.612 -6.679 -0.067 0.00 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.31 +Ca 1.412e-02 + Ca+2 9.505e-03 4.618e-03 -2.022 -2.336 -0.314 -17.72 + CaSO4 4.613e-03 4.654e-03 -2.336 -2.332 0.004 8.34 + CaHSO4+ 1.384e-08 1.144e-08 -7.859 -7.941 -0.082 (0) + CaOH+ 4.424e-09 3.658e-09 -8.354 -8.437 -0.082 (0) +H(0) 1.896e-34 + H2 9.479e-35 9.562e-35 -34.023 -34.019 0.004 28.58 +O(0) 3.503e-15 + O2 1.751e-15 1.767e-15 -14.757 -14.753 0.004 32.29 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -102.642 -102.728 -0.086 21.32 + H2S 0.000e+00 0.000e+00 -102.778 -102.774 0.004 37.25 + S-2 0.000e+00 0.000e+00 -107.764 -108.084 -0.320 (0) +S(6) 1.412e-02 + SO4-2 9.504e-03 4.535e-03 -2.022 -2.343 -0.321 16.88 + CaSO4 4.613e-03 4.654e-03 -2.336 -2.332 0.004 8.34 + HSO4- 2.493e-07 2.061e-07 -6.603 -6.686 -0.082 41.57 + CaHSO4+ 1.384e-08 1.144e-08 -7.859 -7.941 -0.082 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(331 K, 1 atm) + + Anhydrite 0.00 -4.68 -4.68 CaSO4 + Gypsum -0.04 -4.68 -4.64 CaSO4:2H2O + H2(g) -30.88 -34.02 -3.14 H2 + H2O(g) -0.75 -0.00 0.75 H2O + H2S(g) -101.47 -109.41 -7.94 H2S + O2(g) -11.69 -14.75 -3.06 O2 + Sulfur -76.22 -72.03 4.19 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 35. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite 0.00 -4.69 -4.69 1.000e+00 1.986e+00 9.857e-01 +Gypsum -0.04 -4.69 -4.65 1.000e+00 0 -1.000e+00 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.383e-02 1.433e-02 + S 1.383e-02 1.433e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.669 Charge balance + pe = 8.635 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 59°C) = 3697 + Density (g/cm³) = 0.98553 + Volume (L) = 1.05323 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 3.731e-02 + Mass of water (kg) = 1.036e+00 + Total alkalinity (eq/kg) = 1.174e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 59.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 17 + Total H = 1.150124e+02 + Total O = 5.756354e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 5.192e-07 4.261e-07 -6.285 -6.370 -0.086 -3.68 + H+ 2.500e-07 2.145e-07 -6.602 -6.669 -0.067 0.00 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.31 +Ca 1.383e-02 + Ca+2 9.328e-03 4.548e-03 -2.030 -2.342 -0.312 -17.74 + CaSO4 4.504e-03 4.543e-03 -2.346 -2.343 0.004 8.36 + CaHSO4+ 1.411e-08 1.168e-08 -7.850 -7.932 -0.082 (0) + CaOH+ 4.249e-09 3.517e-09 -8.372 -8.454 -0.082 (0) +H(0) 2.558e-34 + H2 1.279e-34 1.290e-34 -33.893 -33.889 0.004 28.58 +O(0) 3.508e-15 + O2 1.754e-15 1.769e-15 -14.756 -14.752 0.004 32.34 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -102.224 -102.310 -0.086 21.31 + H2S 0.000e+00 0.000e+00 -102.355 -102.351 0.004 37.25 + S-2 0.000e+00 0.000e+00 -107.333 -107.651 -0.318 (0) +S(6) 1.383e-02 + SO4-2 9.328e-03 4.468e-03 -2.030 -2.350 -0.320 16.86 + CaSO4 4.504e-03 4.543e-03 -2.346 -2.343 0.004 8.36 + HSO4- 2.581e-07 2.137e-07 -6.588 -6.670 -0.082 41.58 + CaHSO4+ 1.411e-08 1.168e-08 -7.850 -7.932 -0.082 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(332 K, 1 atm) + + Anhydrite 0.00 -4.69 -4.69 CaSO4 + Gypsum -0.04 -4.69 -4.65 CaSO4:2H2O + H2(g) -30.75 -33.89 -3.14 H2 + H2O(g) -0.73 -0.00 0.73 H2O + H2S(g) -101.04 -108.98 -7.94 H2S + O2(g) -11.69 -14.75 -3.06 O2 + Sulfur -75.91 -71.74 4.17 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 36. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite 0.00 -4.71 -4.71 1.000e+00 1.986e+00 9.860e-01 +Gypsum -0.05 -4.71 -4.65 1.000e+00 0 -1.000e+00 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.355e-02 1.404e-02 + S 1.355e-02 1.404e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.658 Charge balance + pe = 8.548 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 60°C) = 3685 + Density (g/cm³) = 0.98498 + Volume (L) = 1.05378 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 3.662e-02 + Mass of water (kg) = 1.036e+00 + Total alkalinity (eq/kg) = 1.174e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 60.00 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 17 + Total H = 1.150124e+02 + Total O = 5.756238e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 5.346e-07 4.392e-07 -6.272 -6.357 -0.085 -3.70 + H+ 2.559e-07 2.197e-07 -6.592 -6.658 -0.066 0.00 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.32 +Ca 1.355e-02 + Ca+2 9.155e-03 4.478e-03 -2.038 -2.349 -0.311 -17.76 + CaSO4 4.397e-03 4.434e-03 -2.357 -2.353 0.004 8.37 + CaHSO4+ 1.439e-08 1.192e-08 -7.842 -7.924 -0.082 (0) + CaOH+ 4.081e-09 3.382e-09 -8.389 -8.471 -0.082 (0) +H(0) 3.973e-34 + H2 1.986e-34 2.003e-34 -33.702 -33.698 0.004 28.58 +O(0) 2.644e-15 + O2 1.322e-15 1.333e-15 -14.879 -14.875 0.004 32.38 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -101.561 -101.646 -0.085 21.30 + H2S 0.000e+00 0.000e+00 -101.687 -101.683 0.004 37.26 + S-2 0.000e+00 0.000e+00 -106.658 -106.974 -0.317 (0) +S(6) 1.355e-02 + SO4-2 9.154e-03 4.402e-03 -2.038 -2.356 -0.318 16.83 + CaSO4 4.397e-03 4.434e-03 -2.357 -2.353 0.004 8.37 + HSO4- 2.672e-07 2.214e-07 -6.573 -6.655 -0.082 41.58 + CaHSO4+ 1.439e-08 1.192e-08 -7.842 -7.924 -0.082 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(333 K, 1 atm) + + Anhydrite 0.00 -4.71 -4.71 CaSO4 + Gypsum -0.05 -4.71 -4.65 CaSO4:2H2O + H2(g) -30.56 -33.70 -3.14 H2 + H2O(g) -0.71 -0.00 0.71 H2O + H2S(g) -100.37 -108.30 -7.94 H2S + O2(g) -11.81 -14.88 -3.06 O2 + Sulfur -75.42 -71.27 4.15 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 37. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite 0.00 -4.72 -4.72 1.000e+00 1.986e+00 9.862e-01 +Gypsum -0.06 -4.72 -4.66 1.000e+00 0 -1.000e+00 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.328e-02 1.375e-02 + S 1.328e-02 1.375e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.648 Charge balance + pe = 8.493 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 61°C) = 3673 + Density (g/cm³) = 0.98442 + Volume (L) = 1.05433 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 3.594e-02 + Mass of water (kg) = 1.036e+00 + Total alkalinity (eq/kg) = 1.174e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 61.00 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 17 + Total H = 1.150124e+02 + Total O = 5.756123e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 5.504e-07 4.527e-07 -6.259 -6.344 -0.085 -3.73 + H+ 2.619e-07 2.250e-07 -6.582 -6.648 -0.066 0.00 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.33 +Ca 1.328e-02 + Ca+2 8.984e-03 4.410e-03 -2.047 -2.356 -0.309 -17.78 + CaSO4 4.291e-03 4.327e-03 -2.367 -2.364 0.004 8.39 + CaHSO4+ 1.466e-08 1.216e-08 -7.834 -7.915 -0.081 (0) + CaOH+ 3.922e-09 3.252e-09 -8.407 -8.488 -0.081 (0) +H(0) 5.318e-34 + H2 2.659e-34 2.681e-34 -33.575 -33.572 0.004 28.58 +O(0) 2.672e-15 + O2 1.336e-15 1.347e-15 -14.874 -14.871 0.004 32.42 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -101.156 -101.240 -0.085 21.29 + H2S 0.000e+00 0.000e+00 -101.276 -101.273 0.004 37.26 + S-2 0.000e+00 0.000e+00 -106.240 -106.555 -0.315 (0) +S(6) 1.328e-02 + SO4-2 8.984e-03 4.336e-03 -2.047 -2.363 -0.316 16.81 + CaSO4 4.291e-03 4.327e-03 -2.367 -2.364 0.004 8.39 + HSO4- 2.766e-07 2.294e-07 -6.558 -6.639 -0.081 41.59 + CaHSO4+ 1.466e-08 1.216e-08 -7.834 -7.915 -0.081 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(334 K, 1 atm) + + Anhydrite 0.00 -4.72 -4.72 CaSO4 + Gypsum -0.06 -4.72 -4.66 CaSO4:2H2O + H2(g) -30.43 -33.57 -3.14 H2 + H2O(g) -0.69 -0.00 0.69 H2O + H2S(g) -99.95 -107.89 -7.94 H2S + O2(g) -11.80 -14.87 -3.07 O2 + Sulfur -75.12 -70.99 4.13 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 38. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite 0.00 -4.73 -4.73 1.000e+00 1.987e+00 9.865e-01 +Gypsum -0.07 -4.73 -4.66 1.000e+00 0 -1.000e+00 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.300e-02 1.347e-02 + S 1.300e-02 1.347e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.638 Charge balance + pe = 8.437 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 62°C) = 3659 + Density (g/cm³) = 0.98386 + Volume (L) = 1.05489 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 3.526e-02 + Mass of water (kg) = 1.036e+00 + Total alkalinity (eq/kg) = 1.174e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 62.00 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 17 + Total H = 1.150124e+02 + Total O = 5.756010e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 5.665e-07 4.664e-07 -6.247 -6.331 -0.084 -3.75 + H+ 2.679e-07 2.303e-07 -6.572 -6.638 -0.066 0.00 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.34 +Ca 1.300e-02 + Ca+2 8.816e-03 4.343e-03 -2.055 -2.362 -0.308 -17.80 + CaSO4 4.188e-03 4.222e-03 -2.378 -2.375 0.004 8.41 + CaHSO4+ 1.494e-08 1.240e-08 -7.826 -7.906 -0.081 (0) + CaOH+ 3.769e-09 3.128e-09 -8.424 -8.505 -0.081 (0) +H(0) 7.164e-34 + H2 3.582e-34 3.611e-34 -33.446 -33.442 0.004 28.58 +O(0) 2.657e-15 + O2 1.329e-15 1.340e-15 -14.877 -14.873 0.004 32.47 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -100.739 -100.823 -0.084 21.28 + H2S 0.000e+00 0.000e+00 -100.854 -100.851 0.004 37.26 + S-2 0.000e+00 0.000e+00 -105.811 -106.124 -0.313 (0) +S(6) 1.300e-02 + SO4-2 8.816e-03 4.271e-03 -2.055 -2.369 -0.315 16.78 + CaSO4 4.188e-03 4.222e-03 -2.378 -2.375 0.004 8.41 + HSO4- 2.862e-07 2.376e-07 -6.543 -6.624 -0.081 41.59 + CaHSO4+ 1.494e-08 1.240e-08 -7.826 -7.906 -0.081 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(335 K, 1 atm) + + Anhydrite 0.00 -4.73 -4.73 CaSO4 + Gypsum -0.07 -4.73 -4.66 CaSO4:2H2O + H2(g) -30.30 -33.44 -3.14 H2 + H2O(g) -0.67 -0.00 0.67 H2O + H2S(g) -99.53 -107.46 -7.94 H2S + O2(g) -11.80 -14.87 -3.07 O2 + Sulfur -74.81 -70.70 4.11 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 39. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite 0.00 -4.75 -4.75 1.000e+00 1.987e+00 9.868e-01 +Gypsum -0.08 -4.75 -4.66 1.000e+00 0 -1.000e+00 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.274e-02 1.320e-02 + S 1.274e-02 1.320e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.628 Charge balance + pe = 8.383 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 63°C) = 3645 + Density (g/cm³) = 0.98330 + Volume (L) = 1.05546 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 3.460e-02 + Mass of water (kg) = 1.036e+00 + Total alkalinity (eq/kg) = 1.174e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 63.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 14 + Total H = 1.150124e+02 + Total O = 5.755900e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 5.829e-07 4.805e-07 -6.234 -6.318 -0.084 -3.78 + H+ 2.740e-07 2.357e-07 -6.562 -6.628 -0.065 0.00 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.35 +Ca 1.274e-02 + Ca+2 8.650e-03 4.276e-03 -2.063 -2.369 -0.306 -17.82 + CaSO4 4.086e-03 4.119e-03 -2.389 -2.385 0.003 8.42 + CaHSO4+ 1.522e-08 1.265e-08 -7.818 -7.898 -0.080 (0) + CaOH+ 3.623e-09 3.010e-09 -8.441 -8.521 -0.080 (0) +H(0) 9.565e-34 + H2 4.782e-34 4.821e-34 -33.320 -33.317 0.003 28.58 +O(0) 2.681e-15 + O2 1.340e-15 1.351e-15 -14.873 -14.869 0.003 32.51 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -100.337 -100.421 -0.084 21.27 + H2S 0.000e+00 0.000e+00 -100.447 -100.443 0.003 37.26 + S-2 0.000e+00 0.000e+00 -105.397 -105.709 -0.312 (0) +S(6) 1.274e-02 + SO4-2 8.650e-03 4.207e-03 -2.063 -2.376 -0.313 16.75 + CaSO4 4.086e-03 4.119e-03 -2.389 -2.385 0.003 8.42 + HSO4- 2.961e-07 2.460e-07 -6.529 -6.609 -0.080 41.59 + CaHSO4+ 1.522e-08 1.265e-08 -7.818 -7.898 -0.080 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(336 K, 1 atm) + + Anhydrite 0.00 -4.75 -4.75 CaSO4 + Gypsum -0.08 -4.75 -4.66 CaSO4:2H2O + H2(g) -30.18 -33.32 -3.14 H2 + H2O(g) -0.65 -0.00 0.65 H2O + H2S(g) -99.11 -107.05 -7.94 H2S + O2(g) -11.80 -14.87 -3.07 O2 + Sulfur -74.52 -70.42 4.09 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 40. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite 0.00 -4.76 -4.76 1.000e+00 1.987e+00 9.871e-01 +Gypsum -0.09 -4.76 -4.67 1.000e+00 0 -1.000e+00 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.247e-02 1.292e-02 + S 1.247e-02 1.292e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.618 Charge balance + pe = 8.328 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 64°C) = 3630 + Density (g/cm³) = 0.98273 + Volume (L) = 1.05603 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 3.395e-02 + Mass of water (kg) = 1.036e+00 + Total alkalinity (eq/kg) = 1.174e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 64.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 14 + Total H = 1.150124e+02 + Total O = 5.755791e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 5.996e-07 4.948e-07 -6.222 -6.306 -0.083 -3.81 + H+ 2.802e-07 2.411e-07 -6.553 -6.618 -0.065 0.00 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.36 +Ca 1.247e-02 + Ca+2 8.488e-03 4.210e-03 -2.071 -2.376 -0.305 -17.85 + CaSO4 3.986e-03 4.018e-03 -2.399 -2.396 0.003 8.44 + CaHSO4+ 1.550e-08 1.289e-08 -7.810 -7.890 -0.080 (0) + CaOH+ 3.483e-09 2.897e-09 -8.458 -8.538 -0.080 (0) +H(0) 1.281e-33 + H2 6.407e-34 6.457e-34 -33.193 -33.190 0.003 28.58 +O(0) 2.677e-15 + O2 1.338e-15 1.349e-15 -14.873 -14.870 0.003 32.55 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -99.929 -100.012 -0.083 21.25 + H2S 0.000e+00 0.000e+00 -100.034 -100.030 0.003 37.26 + S-2 0.000e+00 0.000e+00 -104.977 -105.287 -0.310 (0) +S(6) 1.247e-02 + SO4-2 8.488e-03 4.143e-03 -2.071 -2.383 -0.311 16.72 + CaSO4 3.986e-03 4.018e-03 -2.399 -2.396 0.003 8.44 + HSO4- 3.062e-07 2.547e-07 -6.514 -6.594 -0.080 41.59 + CaHSO4+ 1.550e-08 1.289e-08 -7.810 -7.890 -0.080 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(337 K, 1 atm) + + Anhydrite 0.00 -4.76 -4.76 CaSO4 + Gypsum -0.09 -4.76 -4.67 CaSO4:2H2O + H2(g) -30.05 -33.19 -3.14 H2 + H2O(g) -0.63 -0.00 0.63 H2O + H2S(g) -98.70 -106.63 -7.93 H2S + O2(g) -11.79 -14.87 -3.08 O2 + Sulfur -74.22 -70.14 4.08 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 41. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite 0.00 -4.77 -4.77 1.000e+00 1.987e+00 9.873e-01 +Gypsum -0.10 -4.77 -4.67 1.000e+00 0 -1.000e+00 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.222e-02 1.266e-02 + S 1.222e-02 1.266e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.608 Charge balance + pe = 8.273 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 65°C) = 3615 + Density (g/cm³) = 0.98215 + Volume (L) = 1.05661 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 3.331e-02 + Mass of water (kg) = 1.036e+00 + Total alkalinity (eq/kg) = 1.174e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 65.00 + Electrical balance (eq) = -1.215e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 14 + Total H = 1.150124e+02 + Total O = 5.755684e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 6.167e-07 5.095e-07 -6.210 -6.293 -0.083 -3.84 + H+ 2.864e-07 2.466e-07 -6.543 -6.608 -0.065 0.00 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.37 +Ca 1.222e-02 + Ca+2 8.328e-03 4.145e-03 -2.079 -2.382 -0.303 -17.87 + CaSO4 3.888e-03 3.918e-03 -2.410 -2.407 0.003 8.45 + CaHSO4+ 1.578e-08 1.314e-08 -7.802 -7.881 -0.080 (0) + CaOH+ 3.350e-09 2.789e-09 -8.475 -8.555 -0.080 (0) +H(0) 1.711e-33 + H2 8.557e-34 8.623e-34 -33.068 -33.064 0.003 28.58 +O(0) 2.679e-15 + O2 1.340e-15 1.350e-15 -14.873 -14.870 0.003 32.59 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -99.525 -99.608 -0.083 21.24 + H2S 0.000e+00 0.000e+00 -99.625 -99.621 0.003 37.26 + S-2 0.000e+00 0.000e+00 -104.561 -104.869 -0.308 (0) +S(6) 1.222e-02 + SO4-2 8.328e-03 4.080e-03 -2.079 -2.389 -0.310 16.68 + CaSO4 3.888e-03 3.918e-03 -2.410 -2.407 0.003 8.45 + HSO4- 3.167e-07 2.636e-07 -6.499 -6.579 -0.080 41.59 + CaHSO4+ 1.578e-08 1.314e-08 -7.802 -7.881 -0.080 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(338 K, 1 atm) + + Anhydrite 0.00 -4.77 -4.77 CaSO4 + Gypsum -0.10 -4.77 -4.67 CaSO4:2H2O + H2(g) -29.93 -33.06 -3.14 H2 + H2O(g) -0.61 -0.00 0.61 H2O + H2S(g) -98.28 -106.22 -7.93 H2S + O2(g) -11.79 -14.87 -3.08 O2 + Sulfur -73.92 -69.86 4.06 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 42. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite 0.00 -4.79 -4.79 1.000e+00 1.988e+00 9.876e-01 +Gypsum -0.11 -4.79 -4.67 1.000e+00 0 -1.000e+00 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.196e-02 1.239e-02 + S 1.196e-02 1.239e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.598 Charge balance + pe = 8.218 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 66°C) = 3599 + Density (g/cm³) = 0.98157 + Volume (L) = 1.05720 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 3.268e-02 + Mass of water (kg) = 1.036e+00 + Total alkalinity (eq/kg) = 1.174e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 66.00 + Electrical balance (eq) = -1.215e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 14 + Total H = 1.150124e+02 + Total O = 5.755579e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 6.341e-07 5.244e-07 -6.198 -6.280 -0.082 -3.87 + H+ 2.927e-07 2.522e-07 -6.534 -6.598 -0.065 0.00 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.38 +Ca 1.196e-02 + Ca+2 8.171e-03 4.081e-03 -2.088 -2.389 -0.301 -17.89 + CaSO4 3.793e-03 3.821e-03 -2.421 -2.418 0.003 8.47 + CaHSO4+ 1.606e-08 1.338e-08 -7.794 -7.873 -0.079 (0) + CaOH+ 3.222e-09 2.685e-09 -8.492 -8.571 -0.079 (0) +H(0) 2.288e-33 + H2 1.144e-33 1.152e-33 -32.942 -32.938 0.003 28.58 +O(0) 2.669e-15 + O2 1.335e-15 1.345e-15 -14.875 -14.871 0.003 32.63 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -99.120 -99.203 -0.082 21.22 + H2S 0.000e+00 0.000e+00 -99.214 -99.211 0.003 37.27 + S-2 0.000e+00 0.000e+00 -104.143 -104.450 -0.307 (0) +S(6) 1.196e-02 + SO4-2 8.170e-03 4.018e-03 -2.088 -2.396 -0.308 16.64 + CaSO4 3.793e-03 3.821e-03 -2.421 -2.418 0.003 8.47 + HSO4- 3.274e-07 2.728e-07 -6.485 -6.564 -0.079 41.59 + CaHSO4+ 1.606e-08 1.338e-08 -7.794 -7.873 -0.079 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(339 K, 1 atm) + + Anhydrite 0.00 -4.79 -4.79 CaSO4 + Gypsum -0.11 -4.79 -4.67 CaSO4:2H2O + H2(g) -29.80 -32.94 -3.14 H2 + H2O(g) -0.59 -0.00 0.59 H2O + H2S(g) -97.87 -105.80 -7.93 H2S + O2(g) -11.79 -14.87 -3.08 O2 + Sulfur -73.62 -69.58 4.04 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 43. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite 0.00 -4.80 -4.80 1.000e+00 1.988e+00 9.879e-01 +Gypsum -0.12 -4.80 -4.68 1.000e+00 0 -1.000e+00 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.171e-02 1.214e-02 + S 1.171e-02 1.214e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.589 Charge balance + pe = 8.164 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 67°C) = 3583 + Density (g/cm³) = 0.98099 + Volume (L) = 1.05779 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 3.206e-02 + Mass of water (kg) = 1.036e+00 + Total alkalinity (eq/kg) = 1.174e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 67.00 + Electrical balance (eq) = -1.214e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 14 + Total H = 1.150124e+02 + Total O = 5.755476e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 6.519e-07 5.397e-07 -6.186 -6.268 -0.082 -3.90 + H+ 2.990e-07 2.578e-07 -6.524 -6.589 -0.064 0.00 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.39 +Ca 1.171e-02 + Ca+2 8.016e-03 4.018e-03 -2.096 -2.396 -0.300 -17.92 + CaSO4 3.699e-03 3.726e-03 -2.432 -2.429 0.003 8.48 + CaHSO4+ 1.635e-08 1.363e-08 -7.787 -7.865 -0.079 (0) + CaOH+ 3.100e-09 2.586e-09 -8.509 -8.587 -0.079 (0) +H(0) 3.038e-33 + H2 1.519e-33 1.530e-33 -32.818 -32.815 0.003 28.58 +O(0) 2.684e-15 + O2 1.342e-15 1.352e-15 -14.872 -14.869 0.003 32.67 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -98.726 -98.808 -0.082 21.21 + H2S 0.000e+00 0.000e+00 -98.814 -98.811 0.003 37.27 + S-2 0.000e+00 0.000e+00 -103.737 -104.042 -0.305 (0) +S(6) 1.171e-02 + SO4-2 8.015e-03 3.957e-03 -2.096 -2.403 -0.307 16.59 + CaSO4 3.699e-03 3.726e-03 -2.432 -2.429 0.003 8.48 + HSO4- 3.384e-07 2.823e-07 -6.471 -6.549 -0.079 41.59 + CaHSO4+ 1.635e-08 1.363e-08 -7.787 -7.865 -0.079 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(340 K, 1 atm) + + Anhydrite 0.00 -4.80 -4.80 CaSO4 + Gypsum -0.12 -4.80 -4.68 CaSO4:2H2O + H2(g) -29.68 -32.82 -3.14 H2 + H2O(g) -0.57 -0.00 0.57 H2O + H2S(g) -97.46 -105.40 -7.93 H2S + O2(g) -11.79 -14.87 -3.08 O2 + Sulfur -73.33 -69.30 4.02 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 44. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite 0.00 -4.81 -4.81 1.000e+00 1.988e+00 9.881e-01 +Gypsum -0.13 -4.81 -4.68 1.000e+00 0 -1.000e+00 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.147e-02 1.188e-02 + S 1.147e-02 1.188e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.579 Charge balance + pe = 8.110 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 68°C) = 3566 + Density (g/cm³) = 0.98040 + Volume (L) = 1.05840 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 3.145e-02 + Mass of water (kg) = 1.036e+00 + Total alkalinity (eq/kg) = 1.174e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 68.00 + Electrical balance (eq) = -1.214e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 14 + Total H = 1.150124e+02 + Total O = 5.755375e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 6.700e-07 5.553e-07 -6.174 -6.255 -0.082 -3.93 + H+ 3.054e-07 2.634e-07 -6.515 -6.579 -0.064 0.00 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.40 +Ca 1.147e-02 + Ca+2 7.864e-03 3.955e-03 -2.104 -2.403 -0.298 -17.95 + CaSO4 3.606e-03 3.633e-03 -2.443 -2.440 0.003 8.50 + CaHSO4+ 1.663e-08 1.388e-08 -7.779 -7.858 -0.078 (0) + CaOH+ 2.984e-09 2.491e-09 -8.525 -8.604 -0.078 (0) +H(0) 4.045e-33 + H2 2.022e-33 2.037e-33 -32.694 -32.691 0.003 28.58 +O(0) 2.677e-15 + O2 1.338e-15 1.348e-15 -14.873 -14.870 0.003 32.71 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -98.327 -98.408 -0.082 21.19 + H2S 0.000e+00 0.000e+00 -98.409 -98.406 0.003 37.27 + S-2 0.000e+00 0.000e+00 -103.325 -103.629 -0.304 (0) +S(6) 1.147e-02 + SO4-2 7.863e-03 3.896e-03 -2.104 -2.409 -0.305 16.55 + CaSO4 3.606e-03 3.633e-03 -2.443 -2.440 0.003 8.50 + HSO4- 3.498e-07 2.920e-07 -6.456 -6.535 -0.078 41.59 + CaHSO4+ 1.663e-08 1.388e-08 -7.779 -7.858 -0.078 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(341 K, 1 atm) + + Anhydrite 0.00 -4.81 -4.81 CaSO4 + Gypsum -0.13 -4.81 -4.68 CaSO4:2H2O + H2(g) -29.55 -32.69 -3.14 H2 + H2O(g) -0.55 -0.00 0.55 H2O + H2S(g) -97.05 -104.99 -7.93 H2S + O2(g) -11.79 -14.87 -3.08 O2 + Sulfur -73.03 -69.03 4.00 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 45. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite 0.00 -4.83 -4.83 1.000e+00 1.988e+00 9.884e-01 +Gypsum -0.14 -4.83 -4.69 1.000e+00 0 -1.000e+00 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.123e-02 1.163e-02 + S 1.123e-02 1.163e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.570 Charge balance + pe = 8.057 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 69°C) = 3548 + Density (g/cm³) = 0.97980 + Volume (L) = 1.05900 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 3.086e-02 + Mass of water (kg) = 1.036e+00 + Total alkalinity (eq/kg) = 1.174e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 69.00 + Electrical balance (eq) = -1.214e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 14 + Total H = 1.150124e+02 + Total O = 5.755276e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 6.884e-07 5.712e-07 -6.162 -6.243 -0.081 -3.97 + H+ 3.118e-07 2.692e-07 -6.506 -6.570 -0.064 0.00 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.42 +Ca 1.123e-02 + Ca+2 7.714e-03 3.893e-03 -2.113 -2.410 -0.297 -17.97 + CaSO4 3.516e-03 3.541e-03 -2.454 -2.451 0.003 8.51 + CaHSO4+ 1.692e-08 1.413e-08 -7.772 -7.850 -0.078 (0) + CaOH+ 2.872e-09 2.400e-09 -8.542 -8.620 -0.078 (0) +H(0) 5.360e-33 + H2 2.680e-33 2.699e-33 -32.572 -32.569 0.003 28.58 +O(0) 2.685e-15 + O2 1.343e-15 1.352e-15 -14.872 -14.869 0.003 32.75 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -97.935 -98.016 -0.081 21.17 + H2S 0.000e+00 0.000e+00 -98.012 -98.009 0.003 37.27 + S-2 0.000e+00 0.000e+00 -102.922 -103.224 -0.302 (0) +S(6) 1.123e-02 + SO4-2 7.714e-03 3.837e-03 -2.113 -2.416 -0.303 16.50 + CaSO4 3.516e-03 3.541e-03 -2.454 -2.451 0.003 8.51 + HSO4- 3.614e-07 3.019e-07 -6.442 -6.520 -0.078 41.58 + CaHSO4+ 1.692e-08 1.413e-08 -7.772 -7.850 -0.078 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(342 K, 1 atm) + + Anhydrite 0.00 -4.83 -4.83 CaSO4 + Gypsum -0.14 -4.83 -4.69 CaSO4:2H2O + H2(g) -29.43 -32.57 -3.14 H2 + H2O(g) -0.53 -0.00 0.53 H2O + H2S(g) -96.65 -104.59 -7.93 H2S + O2(g) -11.78 -14.87 -3.09 O2 + Sulfur -72.74 -68.76 3.99 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 46. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite 0.00 -4.84 -4.84 1.000e+00 1.989e+00 9.886e-01 +Gypsum -0.15 -4.84 -4.69 1.000e+00 0 -1.000e+00 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.099e-02 1.139e-02 + S 1.099e-02 1.139e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.561 Charge balance + pe = 8.003 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 70°C) = 3530 + Density (g/cm³) = 0.97921 + Volume (L) = 1.05962 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 3.027e-02 + Mass of water (kg) = 1.036e+00 + Total alkalinity (eq/kg) = 1.174e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 70.00 + Electrical balance (eq) = -1.213e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 14 + Total H = 1.150124e+02 + Total O = 5.755178e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 7.072e-07 5.874e-07 -6.150 -6.231 -0.081 -4.00 + H+ 3.183e-07 2.749e-07 -6.497 -6.561 -0.064 0.00 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.43 +Ca 1.099e-02 + Ca+2 7.567e-03 3.832e-03 -2.121 -2.417 -0.295 -18.00 + CaSO4 3.428e-03 3.452e-03 -2.465 -2.462 0.003 8.53 + CaHSO4+ 1.720e-08 1.438e-08 -7.764 -7.842 -0.078 (0) + CaOH+ 2.765e-09 2.312e-09 -8.558 -8.636 -0.078 (0) +H(0) 7.103e-33 + H2 3.551e-33 3.576e-33 -32.450 -32.447 0.003 28.58 +O(0) 2.685e-15 + O2 1.343e-15 1.352e-15 -14.872 -14.869 0.003 32.79 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -97.543 -97.624 -0.081 21.15 + H2S 0.000e+00 0.000e+00 -97.614 -97.611 0.003 37.27 + S-2 0.000e+00 0.000e+00 -102.517 -102.818 -0.300 (0) +S(6) 1.099e-02 + SO4-2 7.567e-03 3.778e-03 -2.121 -2.423 -0.302 16.45 + CaSO4 3.428e-03 3.452e-03 -2.465 -2.462 0.003 8.53 + HSO4- 3.733e-07 3.122e-07 -6.428 -6.506 -0.078 41.58 + CaHSO4+ 1.720e-08 1.438e-08 -7.764 -7.842 -0.078 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(343 K, 1 atm) + + Anhydrite 0.00 -4.84 -4.84 CaSO4 + Gypsum -0.15 -4.84 -4.69 CaSO4:2H2O + H2(g) -29.31 -32.45 -3.14 H2 + H2O(g) -0.52 -0.00 0.51 H2O + H2S(g) -96.25 -104.18 -7.93 H2S + O2(g) -11.78 -14.87 -3.09 O2 + Sulfur -72.45 -68.48 3.97 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 47. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite 0.00 -4.85 -4.85 1.000e+00 1.989e+00 9.888e-01 +Gypsum -0.16 -4.85 -4.70 1.000e+00 0 -1.000e+00 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.076e-02 1.115e-02 + S 1.076e-02 1.115e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.552 Charge balance + pe = 7.950 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 71°C) = 3511 + Density (g/cm³) = 0.97860 + Volume (L) = 1.06024 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 2.969e-02 + Mass of water (kg) = 1.036e+00 + Total alkalinity (eq/kg) = 1.174e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 71.00 + Electrical balance (eq) = -1.215e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 16 + Total H = 1.150124e+02 + Total O = 5.755082e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 7.264e-07 6.040e-07 -6.139 -6.219 -0.080 -4.04 + H+ 3.249e-07 2.808e-07 -6.488 -6.552 -0.063 0.00 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.44 +Ca 1.076e-02 + Ca+2 7.423e-03 3.772e-03 -2.129 -2.423 -0.294 -18.03 + CaSO4 3.341e-03 3.364e-03 -2.476 -2.473 0.003 8.54 + CaHSO4+ 1.748e-08 1.464e-08 -7.757 -7.835 -0.077 (0) + CaOH+ 2.663e-09 2.229e-09 -8.575 -8.652 -0.077 (0) +H(0) 9.401e-33 + H2 4.700e-33 4.733e-33 -32.328 -32.325 0.003 28.58 +O(0) 2.683e-15 + O2 1.342e-15 1.351e-15 -14.872 -14.869 0.003 32.83 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -97.153 -97.233 -0.080 21.12 + H2S 0.000e+00 0.000e+00 -97.218 -97.215 0.003 37.27 + S-2 0.000e+00 0.000e+00 -102.115 -102.414 -0.299 (0) +S(6) 1.076e-02 + SO4-2 7.422e-03 3.719e-03 -2.129 -2.430 -0.300 16.39 + CaSO4 3.341e-03 3.364e-03 -2.476 -2.473 0.003 8.54 + HSO4- 3.856e-07 3.227e-07 -6.414 -6.491 -0.077 41.57 + CaHSO4+ 1.748e-08 1.464e-08 -7.757 -7.835 -0.077 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(344 K, 1 atm) + + Anhydrite 0.00 -4.85 -4.85 CaSO4 + Gypsum -0.16 -4.85 -4.70 CaSO4:2H2O + H2(g) -29.19 -32.32 -3.14 H2 + H2O(g) -0.50 -0.00 0.50 H2O + H2S(g) -95.85 -103.78 -7.93 H2S + O2(g) -11.78 -14.87 -3.09 O2 + Sulfur -72.16 -68.21 3.95 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 48. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite 0.00 -4.87 -4.87 1.000e+00 1.989e+00 9.891e-01 +Gypsum -0.17 -4.87 -4.70 1.000e+00 0 -1.000e+00 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.054e-02 1.092e-02 + S 1.054e-02 1.092e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.543 Charge balance + pe = 7.895 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 72°C) = 3492 + Density (g/cm³) = 0.97799 + Volume (L) = 1.06087 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 2.912e-02 + Mass of water (kg) = 1.036e+00 + Total alkalinity (eq/kg) = 1.174e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 72.00 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 17 + Total H = 1.150124e+02 + Total O = 5.754988e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 7.459e-07 6.209e-07 -6.127 -6.207 -0.080 -4.08 + H+ 3.314e-07 2.866e-07 -6.480 -6.543 -0.063 0.00 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.45 +Ca 1.054e-02 + Ca+2 7.281e-03 3.713e-03 -2.138 -2.430 -0.292 -18.06 + CaSO4 3.256e-03 3.278e-03 -2.487 -2.484 0.003 8.55 + CaHSO4+ 1.777e-08 1.489e-08 -7.750 -7.827 -0.077 (0) + CaOH+ 2.565e-09 2.149e-09 -8.591 -8.668 -0.077 (0) +H(0) 1.249e-32 + H2 6.247e-33 6.289e-33 -32.204 -32.201 0.003 28.58 +O(0) 2.650e-15 + O2 1.325e-15 1.334e-15 -14.878 -14.875 0.003 32.87 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -96.755 -96.835 -0.080 21.10 + H2S 0.000e+00 0.000e+00 -96.815 -96.812 0.003 37.27 + S-2 0.000e+00 0.000e+00 -101.705 -102.002 -0.297 (0) +S(6) 1.054e-02 + SO4-2 7.280e-03 3.662e-03 -2.138 -2.436 -0.298 16.33 + CaSO4 3.256e-03 3.278e-03 -2.487 -2.484 0.003 8.55 + HSO4- 3.981e-07 3.336e-07 -6.400 -6.477 -0.077 41.56 + CaHSO4+ 1.777e-08 1.489e-08 -7.750 -7.827 -0.077 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(345 K, 1 atm) + + Anhydrite 0.00 -4.87 -4.87 CaSO4 + Gypsum -0.17 -4.87 -4.70 CaSO4:2H2O + H2(g) -29.07 -32.20 -3.13 H2 + H2O(g) -0.48 -0.00 0.48 H2O + H2S(g) -95.45 -103.38 -7.93 H2S + O2(g) -11.78 -14.87 -3.09 O2 + Sulfur -71.87 -67.94 3.93 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 49. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite 0.00 -4.88 -4.88 1.000e+00 1.989e+00 9.893e-01 +Gypsum -0.18 -4.88 -4.70 1.000e+00 0 -1.000e+00 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.031e-02 1.069e-02 + S 1.031e-02 1.069e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.534 Charge balance + pe = 7.843 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 73°C) = 3473 + Density (g/cm³) = 0.97738 + Volume (L) = 1.06150 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 2.856e-02 + Mass of water (kg) = 1.036e+00 + Total alkalinity (eq/kg) = 1.174e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 73.00 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 17 + Total H = 1.150124e+02 + Total O = 5.754896e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 7.658e-07 6.382e-07 -6.116 -6.195 -0.079 -4.12 + H+ 3.381e-07 2.926e-07 -6.471 -6.534 -0.063 0.00 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.46 +Ca 1.031e-02 + Ca+2 7.141e-03 3.654e-03 -2.146 -2.437 -0.291 -18.09 + CaSO4 3.173e-03 3.194e-03 -2.499 -2.496 0.003 8.57 + CaHSO4+ 1.806e-08 1.514e-08 -7.743 -7.820 -0.076 (0) + CaOH+ 2.471e-09 2.072e-09 -8.607 -8.684 -0.076 (0) +H(0) 1.648e-32 + H2 8.238e-33 8.292e-33 -32.084 -32.081 0.003 28.58 +O(0) 2.650e-15 + O2 1.325e-15 1.334e-15 -14.878 -14.875 0.003 32.91 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -96.370 -96.449 -0.079 21.08 + H2S 0.000e+00 0.000e+00 -96.424 -96.421 0.003 37.28 + S-2 0.000e+00 0.000e+00 -101.308 -101.604 -0.296 (0) +S(6) 1.031e-02 + SO4-2 7.141e-03 3.605e-03 -2.146 -2.443 -0.297 16.27 + CaSO4 3.173e-03 3.194e-03 -2.499 -2.496 0.003 8.57 + HSO4- 4.110e-07 3.447e-07 -6.386 -6.463 -0.076 41.55 + CaHSO4+ 1.806e-08 1.514e-08 -7.743 -7.820 -0.076 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(346 K, 1 atm) + + Anhydrite 0.00 -4.88 -4.88 CaSO4 + Gypsum -0.18 -4.88 -4.70 CaSO4:2H2O + H2(g) -28.95 -32.08 -3.13 H2 + H2O(g) -0.46 -0.00 0.46 H2O + H2S(g) -95.05 -102.98 -7.93 H2S + O2(g) -11.78 -14.87 -3.09 O2 + Sulfur -71.59 -67.67 3.92 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 50. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite 0.00 -4.89 -4.89 1.000e+00 1.990e+00 9.895e-01 +Gypsum -0.18 -4.89 -4.71 1.000e+00 0 -1.000e+00 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.010e-02 1.046e-02 + S 1.010e-02 1.046e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.525 Charge balance + pe = 7.790 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 74°C) = 3453 + Density (g/cm³) = 0.97676 + Volume (L) = 1.06214 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 2.802e-02 + Mass of water (kg) = 1.036e+00 + Total alkalinity (eq/kg) = 1.174e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 74.00 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 17 + Total H = 1.150124e+02 + Total O = 5.754806e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 7.861e-07 6.558e-07 -6.105 -6.183 -0.079 -4.16 + H+ 3.448e-07 2.985e-07 -6.462 -6.525 -0.063 0.00 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.47 +Ca 1.010e-02 + Ca+2 7.004e-03 3.596e-03 -2.155 -2.444 -0.289 -18.12 + CaSO4 3.092e-03 3.112e-03 -2.510 -2.507 0.003 8.58 + CaHSO4+ 1.834e-08 1.540e-08 -7.737 -7.813 -0.076 (0) + CaOH+ 2.381e-09 1.999e-09 -8.623 -8.699 -0.076 (0) +H(0) 2.167e-32 + H2 1.083e-32 1.090e-32 -31.965 -31.962 0.003 28.58 +O(0) 2.656e-15 + O2 1.328e-15 1.336e-15 -14.877 -14.874 0.003 32.95 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -95.989 -96.068 -0.079 21.05 + H2S 0.000e+00 0.000e+00 -96.037 -96.035 0.003 37.28 + S-2 0.000e+00 0.000e+00 -100.915 -101.209 -0.294 (0) +S(6) 1.010e-02 + SO4-2 7.004e-03 3.549e-03 -2.155 -2.450 -0.295 16.21 + CaSO4 3.092e-03 3.112e-03 -2.510 -2.507 0.003 8.58 + HSO4- 4.242e-07 3.561e-07 -6.372 -6.448 -0.076 41.54 + CaHSO4+ 1.834e-08 1.540e-08 -7.737 -7.813 -0.076 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(347 K, 1 atm) + + Anhydrite 0.00 -4.89 -4.89 CaSO4 + Gypsum -0.18 -4.89 -4.71 CaSO4:2H2O + H2(g) -28.83 -31.96 -3.13 H2 + H2O(g) -0.44 -0.00 0.44 H2O + H2S(g) -94.66 -102.59 -7.93 H2S + O2(g) -11.78 -14.87 -3.10 O2 + Sulfur -71.30 -67.40 3.90 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 51. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite 0.00 -4.91 -4.91 1.000e+00 1.990e+00 9.898e-01 +Gypsum -0.19 -4.91 -4.71 1.000e+00 0 -1.000e+00 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 9.882e-03 1.024e-02 + S 9.882e-03 1.024e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.516 Charge balance + pe = 7.738 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 3433 + Density (g/cm³) = 0.97614 + Volume (L) = 1.06279 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 2.748e-02 + Mass of water (kg) = 1.036e+00 + Total alkalinity (eq/kg) = 1.174e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 75.00 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 17 + Total H = 1.150124e+02 + Total O = 5.754717e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 8.067e-07 6.737e-07 -6.093 -6.172 -0.078 -4.20 + H+ 3.515e-07 3.046e-07 -6.454 -6.516 -0.062 0.00 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.48 +Ca 9.882e-03 + Ca+2 6.869e-03 3.539e-03 -2.163 -2.451 -0.288 -18.15 + CaSO4 3.012e-03 3.031e-03 -2.521 -2.518 0.003 8.59 + CaHSO4+ 1.863e-08 1.565e-08 -7.730 -7.805 -0.076 (0) + CaOH+ 2.295e-09 1.928e-09 -8.639 -8.715 -0.076 (0) +H(0) 2.852e-32 + H2 1.426e-32 1.435e-32 -31.846 -31.843 0.003 28.58 +O(0) 2.650e-15 + O2 1.325e-15 1.333e-15 -14.878 -14.875 0.003 32.99 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -95.607 -95.685 -0.078 21.03 + H2S 0.000e+00 0.000e+00 -95.649 -95.647 0.003 37.28 + S-2 0.000e+00 0.000e+00 -100.521 -100.813 -0.293 (0) +S(6) 9.882e-03 + SO4-2 6.869e-03 3.493e-03 -2.163 -2.457 -0.294 16.14 + CaSO4 3.012e-03 3.031e-03 -2.521 -2.518 0.003 8.59 + HSO4- 4.377e-07 3.678e-07 -6.359 -6.434 -0.076 41.53 + CaHSO4+ 1.863e-08 1.565e-08 -7.730 -7.805 -0.076 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(348 K, 1 atm) + + Anhydrite 0.00 -4.91 -4.91 CaSO4 + Gypsum -0.19 -4.91 -4.71 CaSO4:2H2O + H2(g) -28.71 -31.84 -3.13 H2 + H2O(g) -0.42 -0.00 0.42 H2O + H2S(g) -94.27 -102.20 -7.93 H2S + O2(g) -11.78 -14.88 -3.10 O2 + Sulfur -71.02 -67.14 3.88 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + +------------------------------- +End of Run after 0.037 Seconds. +------------------------------- + diff --git a/phreeqc3-examples/ex2.sel b/phreeqc3-examples/ex2.sel new file mode 100644 index 00000000..820ff96e --- /dev/null +++ b/phreeqc3-examples/ex2.sel @@ -0,0 +1,53 @@ + sim state soln dist_x time step pH pe temp si_anhydrite si_gypsum + 1 i_soln 1 -99 -99 -99 7 4 25.000 -999.9990 -999.9990 + 1 react 1 -99 0 1 7.06605 10.7446 25.000 -0.3045 0.0000 + 1 react 1 -99 0 2 7.0524 10.6757 26.000 -0.2935 0.0000 + 1 react 1 -99 0 3 7.03885 10.6076 27.000 -0.2825 0.0000 + 1 react 1 -99 0 4 7.0254 10.5389 28.000 -0.2716 0.0000 + 1 react 1 -99 0 5 7.01206 10.472 29.000 -0.2608 0.0000 + 1 react 1 -99 0 6 6.99884 10.4047 30.000 -0.2500 0.0000 + 1 react 1 -99 0 7 6.98574 10.3381 31.000 -0.2392 0.0000 + 1 react 1 -99 0 8 6.97276 10.2711 32.000 -0.2285 0.0000 + 1 react 1 -99 0 9 6.95991 10.2057 33.000 -0.2179 0.0000 + 1 react 1 -99 0 10 6.94718 10.1398 34.000 -0.2073 0.0000 + 1 react 1 -99 0 11 6.93459 10.0744 35.000 -0.1967 0.0000 + 1 react 1 -99 0 12 6.92213 10.0095 36.000 -0.1862 0.0000 + 1 react 1 -99 0 13 6.90981 -1.77748 37.000 -0.1757 0.0000 + 1 react 1 -99 0 14 6.89762 9.88087 38.000 -0.1653 0.0000 + 1 react 1 -99 0 15 6.88557 9.8475 39.000 -0.1549 0.0000 + 1 react 1 -99 0 16 6.87366 9.75454 40.000 -0.1445 0.0000 + 1 react 1 -99 0 17 6.86189 9.6907 41.000 -0.1342 0.0000 + 1 react 1 -99 0 18 6.85026 9.62805 42.000 -0.1239 0.0000 + 1 react 1 -99 0 19 6.83878 9.56563 43.000 -0.1137 0.0000 + 1 react 1 -99 0 20 6.82743 9.50339 44.000 -0.1035 0.0000 + 1 react 1 -99 0 21 6.81623 9.44156 45.000 -0.0934 0.0000 + 1 react 1 -99 0 22 6.80517 9.38019 46.000 -0.0833 0.0000 + 1 react 1 -99 0 23 6.79425 9.31898 47.000 -0.0732 0.0000 + 1 react 1 -99 0 24 6.78347 9.25713 48.000 -0.0632 0.0000 + 1 react 1 -99 0 25 6.77284 9.19657 49.000 -0.0532 0.0000 + 1 react 1 -99 0 26 6.76235 -1.65496 50.000 -0.0432 0.0000 + 1 react 1 -99 0 27 6.752 9.07753 51.000 -0.0333 0.0000 + 1 react 1 -99 0 28 6.7418 9.04685 52.000 -0.0234 0.0000 + 1 react 1 -99 0 29 6.73173 8.9571 53.000 -0.0136 0.0000 + 1 react 1 -99 0 30 6.72181 -1.62168 54.000 -0.0038 0.0000 + 1 react 1 -99 0 31 6.71125 8.83248 55.000 0.0000 -0.0060 + 1 react 1 -99 0 32 6.70039 8.7747 56.000 0.0000 -0.0157 + 1 react 1 -99 0 33 6.68965 8.71845 57.000 0.0000 -0.0254 + 1 react 1 -99 0 34 6.67903 8.69145 58.000 0.0000 -0.0350 + 1 react 1 -99 0 35 6.66853 8.63516 59.000 0.0000 -0.0446 + 1 react 1 -99 0 36 6.65815 8.54826 60.000 0.0000 -0.0542 + 1 react 1 -99 0 37 6.64789 8.4935 61.000 0.0000 -0.0638 + 1 react 1 -99 0 38 6.63774 8.43727 62.000 0.0000 -0.0733 + 1 react 1 -99 0 39 6.62771 8.38286 63.000 0.0000 -0.0828 + 1 react 1 -99 0 40 6.6178 8.32762 64.000 0.0000 -0.0922 + 1 react 1 -99 0 41 6.608 8.2729 65.000 0.0000 -0.1016 + 1 react 1 -99 0 42 6.59833 8.21794 66.000 0.0000 -0.1110 + 1 react 1 -99 0 43 6.58876 8.16425 67.000 0.0000 -0.1204 + 1 react 1 -99 0 44 6.57931 8.10992 68.000 0.0000 -0.1297 + 1 react 1 -99 0 45 6.56998 8.05651 69.000 0.0000 -0.1390 + 1 react 1 -99 0 46 6.56075 8.00299 70.000 0.0000 -0.1483 + 1 react 1 -99 0 47 6.55165 7.94963 71.000 0.0000 -0.1575 + 1 react 1 -99 0 48 6.54265 7.89527 72.000 0.0000 -0.1667 + 1 react 1 -99 0 49 6.53376 7.84251 73.000 0.0000 -0.1758 + 1 react 1 -99 0 50 6.52499 7.79021 74.000 0.0000 -0.1850 + 1 react 1 -99 0 51 6.51633 7.73768 75.000 0.0000 -0.1941 diff --git a/phreeqc3-examples/ex20-c13.tsv b/phreeqc3-examples/ex20-c13.tsv new file mode 100644 index 00000000..e3f905bf --- /dev/null +++ b/phreeqc3-examples/ex20-c13.tsv @@ -0,0 +1,8 @@ +X Netpath +0.0025 -13.361 +0.005 -9.34 +0.010 -4.74 +0.020 -1.96 +0.030 -1.46 +0.040 -1.37 +0.050 -1.355 \ No newline at end of file diff --git a/phreeqc3-examples/ex20-c14.tsv b/phreeqc3-examples/ex20-c14.tsv new file mode 100644 index 00000000..c1f05442 --- /dev/null +++ b/phreeqc3-examples/ex20-c14.tsv @@ -0,0 +1,8 @@ +X Netpath +0.0025 58.574 +0.005 38.06 +0.010 16.073 +0.020 2.87 +0.030 0.51 +0.040 0.09 +0.050 0.017 \ No newline at end of file diff --git a/phreeqc3-examples/ex20a b/phreeqc3-examples/ex20a new file mode 100644 index 00000000..3d91ec08 --- /dev/null +++ b/phreeqc3-examples/ex20a @@ -0,0 +1,36 @@ +#must use DATABASE iso.dat +TITLE Example 20A.--Calculate carbonate solid solution +PRINT + -censor_species 1e-006 +SOLUTION 1 # water to find composition of marine carbonate + pH 8.2 + Na 1 charge + Ca 10 Calcite 0 + C 2 + [13C] 0 # permil + [14C] 0 # pmc + D 0 # permil + [18O] 0 # permil +END +SOLID_SOLUTION 1 No [14C] +Calcite + -comp Calcite 0 + -comp CaCO2[18O](s) 0 + -comp CaCO[18O]2(s) 0 + -comp CaC[18O]3(s) 0 + -comp Ca[13C]O3(s) 0 + -comp Ca[13C]O2[18O](s) 0 + -comp Ca[13C]O[18O]2(s) 0 + -comp Ca[13C][18O]3(s) 0 +END +RUN_CELLS + -cells 1 +USER_PRINT +-start + 10 PRINT pad("Component", 20), "Mole fraction" + 20 t = LIST_S_S("Calcite", count, name$, moles) + 30 for i = 1 to count + 40 PRINT pad(name$(i),20), moles(i)/t + 50 next i +-end +END diff --git a/phreeqc3-examples/ex20a.out b/phreeqc3-examples/ex20a.out new file mode 100644 index 00000000..a851f897 --- /dev/null +++ b/phreeqc3-examples/ex20a.out @@ -0,0 +1,456 @@ + Input file: ../examples/ex20a + Output file: ex20a.out +Database file: ../database/iso.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + SOLUTION_MASTER_SPECIES + ISOTOPES + ISOTOPE_RATIOS + ISOTOPE_ALPHAS + NAMED_EXPRESSIONS + CALCULATE_VALUES + CALCULATE_VALUES + SOLUTION_SPECIES + PHASES +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Example 20A.--Calculate carbonate solid solution + PRINT + censor_species 1e-006 + SOLUTION 1 # water to find composition of marine carbonate + pH 8.2 + Na 1 charge + Ca 10 Calcite 0 + C 2 + [13C] 0 # permil + [14C] 0 # pmc + D 0 # permil + [18O] 0 # permil + END +----- +TITLE +----- + + Example 20A.--Calculate carbonate solid solution + +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. + +-----------------------------------Isotopes------------------------------------ + + Isotope Molality Moles Ratio Units + + H 1.10997e+02 1.10997e+02 + D 1.72889e-02 1.72889e-02 0.00000e+00 permil + T 0.00000e+00 0.00000e+00 0.00000e+00 TU + + C 1.97789e-03 1.97789e-03 + [13C] 2.21132e-05 2.21132e-05 0.00000e+00 permil + [14C] 0.00000e+00 0.00000e+00 0.00000e+00 pmc + + O 5.54011e+01 5.54011e+01 + [18O] 1.11090e-01 1.11090e-01 0.00000e+00 permil + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 2.000e-03 2.000e-03 + Ca 3.091e-04 3.091e-04 Equilibrium with Calcite + Na 1.380e-03 1.380e-03 Charge balance + +----------------------------Description of solution---------------------------- + + pH = 8.200 + pe = 4.000 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 2.294e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.998e-03 + Total CO2 (mol/kg) = 2.000e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.667e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 8 + Total H = 1.109971e+02 + Total O = 5.540110e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.673e-06 1.586e-06 -5.776 -5.800 -0.023 (0) + H3O+ 6.628e-09 6.310e-09 -8.179 -8.200 -0.021 0.00 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -77.792 -77.792 0.000 (0) +C(4) 2.000e-03 + HCO3- 1.944e-03 1.844e-03 -2.711 -2.734 -0.023 (0) + CO2 2.615e-05 2.616e-05 -4.583 -4.582 0.000 (0) + CO3-2 1.693e-05 1.371e-05 -4.771 -4.863 -0.092 (0) + CaHCO3+ 5.989e-06 5.687e-06 -5.223 -5.245 -0.023 (0) + CaCO3 5.562e-06 5.565e-06 -5.255 -5.255 0.000 (0) + NaHCO3 1.355e-06 1.356e-06 -5.868 -5.868 0.000 (0) + NaCO3- 3.519e-07 3.338e-07 -6.454 -6.477 -0.023 (0) +Ca 3.091e-04 + Ca+2 2.975e-04 2.417e-04 -3.527 -3.617 -0.090 (0) + CaHCO3+ 5.989e-06 5.687e-06 -5.223 -5.245 -0.023 (0) + CaCO3 5.562e-06 5.565e-06 -5.255 -5.255 0.000 (0) +H(0) 5.634e-28 + H2 2.817e-28 2.819e-28 -27.550 -27.550 0.000 (0) +Na 1.380e-03 + Na+ 1.379e-03 1.308e-03 -2.861 -2.883 -0.023 (0) + NaHCO3 1.355e-06 1.356e-06 -5.868 -5.868 0.000 (0) + NaCO3- 3.519e-07 3.338e-07 -6.454 -6.477 -0.023 (0) +O(0) 1.049e-37 + O2 5.243e-38 5.246e-38 -37.280 -37.280 0.000 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Calcite -0.00 -8.48 -8.48 CaCO3 + CH4(g) -74.93 -77.79 -2.86 CH4 + CO2(g) -3.11 -4.58 -1.47 CO2 + H2(g) -24.40 -27.55 -3.15 H2 + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -34.39 -37.28 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + + SOLID_SOLUTION 1 No [14C] + Calcite + component Calcite 0 + component CaCO2[18O](s) 0 + component CaCO[18O]2(s) 0 + component CaC[18O]3(s) 0 + component Ca[13C]O3(s) 0 + component Ca[13C]O2[18O](s) 0 + component Ca[13C]O[18O]2(s) 0 + component Ca[13C][18O]3(s) 0 + END +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 3. +------------------------------------ + + RUN_CELLS + -cells 1 + USER_PRINT + start + 10 PRINT pad("Component", 20), "Mole fraction" + 20 t = LIST_S_S("Calcite", count, name$, moles) + 30 for i = 1 to count + 40 PRINT pad(name$(i),20), moles(i)/t + 50 next i + end + END +-------------------------- +Beginning of run as cells. +-------------------------- + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. +Using solid solution assemblage 1. No [14C] + +----------------------------------User print----------------------------------- + +Component Mole fraction +Calcite 9.8283e-01 +Ca[13C]O3(s) 1.1011e-02 +CaCO2[18O](s) 6.0825e-03 +Ca[13C]O2[18O](s) 6.8147e-05 +CaCO[18O]2(s) 1.2548e-05 +Ca[13C]O[18O]2(s) 1.4058e-07 +CaC[18O]3(s) 8.6284e-09 +Ca[13C][18O]3(s) 9.6671e-11 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.54e-07 + Calcite 2.49e-07 2.49e-07 9.83e-01 + CaCO2[18O](s) 1.54e-09 1.54e-09 6.08e-03 + CaCO[18O]2(s) 3.18e-12 3.18e-12 1.25e-05 + CaC[18O]3(s) 2.19e-15 2.19e-15 8.63e-09 + Ca[13C]O3(s) 2.79e-09 2.79e-09 1.10e-02 + Ca[13C]O2[18O](s) 1.73e-11 1.73e-11 6.81e-05 + Ca[13C]O[18O]2(s) 3.56e-14 3.56e-14 1.41e-07 + Ca[13C][18O]3(s) 2.45e-17 2.45e-17 9.67e-11 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(D) 1.55760e-04 2.2204e-13 permil + R(18O) 2.00520e-03 -3.9446e-07 permil + R(13C) 1.11802e-02 -0.00026756 permil + R(D) H2O(l) 1.55760e-04 1.138e-05 permil + R(18O) H2O(l) 2.00520e-03 -3.9132e-05 permil + R(D) OH- 3.70888e-05 -761.88 permil + R(18O) OH- 1.93086e-03 -37.072 permil + R(D) H3O+ 1.62250e-04 41.665 permil + R(18O) H3O+ 2.05157e-03 23.123 permil + R(D) H2(aq) 1.55760e-04 1.138e-05 permil + R(13C) CO2(aq) 1.10852e-02 -8.4965 permil + R(18O) CO2(aq) 2.08959e-03 42.084 permil + R(D) HCO3- 1.55760e-04 1.1383e-05 permil + R(18O) HCO3- 2.00520e-03 -3.9132e-05 permil + R(13C) HCO3- 1.11816e-02 0.12942 permil + R(18O) CO3-2 2.00520e-03 -3.9134e-05 permil + R(13C) CO3-2 1.11656e-02 -1.3058 permil + R(D) CH4(aq) 1.55760e-04 1.1377e-05 permil + R(13C) CH4(aq) 1.10852e-02 -8.4965 permil + R(18O) Calcite 2.06293e-03 28.79 permil + R(13C) Calcite 1.12038e-02 2.1103 permil + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha D OH-/H2O(l) 0.23812 -1435 -1435 +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha D H3O+/H2O(l) 1.0417 40.82 40.82 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha D H2(aq)/H2O(l) 1 -3.3307e-12 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha D HCO3-/H2O(l) 1 2.254e-09 0 +Alpha 18O HCO3-/H2O(l) 1 -2.1094e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 18O CO3-2/H2O(l) 1 -1.5682e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha D CH4(aq)/H2O(l) 1 -3.7478e-09 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -6.2172e-12 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.984e-03 1.978e-03 + Ca 3.098e-04 3.088e-04 + D 1.734e-02 1.729e-02 + Na 1.385e-03 1.380e-03 + [13C] 2.218e-05 2.211e-05 + [18O] 1.114e-01 1.111e-01 + +----------------------------Description of solution---------------------------- + + pH = 8.199 Charge balance + pe = -2.402 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 2.301e-03 + Mass of water (kg) = 9.968e-01 + Total alkalinity (eq/kg) = 2.004e-03 + Total CO2 (mol/kg) = 1.984e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 1.667e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 28 + Total H = 1.109971e+02 + Total O = 5.540110e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.661e-06 1.575e-06 -5.780 -5.803 -0.023 (0) + H3O+ 6.648e-09 6.328e-09 -8.177 -8.199 -0.021 0.00 + H2O 5.556e+01 9.977e-01 1.745 -0.001 0.000 18.07 +C(-4) 2.764e-27 + CH4 2.763e-27 2.764e-27 -26.559 -26.558 0.000 (0) + CH3D 1.721e-30 1.722e-30 -29.764 -29.764 0.000 (0) +C(4) 1.984e-03 + HCO3- 1.916e-03 1.817e-03 -2.718 -2.741 -0.023 (0) + CO2 2.597e-05 2.598e-05 -4.586 -4.585 0.000 (0) + CO3-2 1.661e-05 1.344e-05 -4.780 -4.872 -0.092 (0) + CaHCO3+ 5.917e-06 5.618e-06 -5.228 -5.250 -0.023 (0) + CaCO3 5.466e-06 5.469e-06 -5.262 -5.262 0.000 (0) + HCO[18O]O- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0) + HC[18O]O2- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0) + HCO2[18O]- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0) + NaHCO3 1.340e-06 1.341e-06 -5.873 -5.873 0.000 (0) + NaCO3- 3.463e-07 3.284e-07 -6.461 -6.484 -0.023 (0) + DCO3- 2.985e-07 2.831e-07 -6.525 -6.548 -0.023 (0) + CO[18O] 1.085e-07 1.086e-07 -6.964 -6.964 0.000 (0) + CO2[18O]-2 9.993e-08 8.086e-08 -7.000 -7.092 -0.092 (0) + CaCO2[18O] 3.288e-08 3.290e-08 -7.483 -7.483 0.000 (0) + CaHCO2[18O]+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0) + CaHC[18O]O2+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0) + CaHCO[18O]O+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0) + HCO[18O]2- 7.705e-09 7.307e-09 -8.113 -8.136 -0.023 (0) + HC[18O]2O- 7.705e-09 7.307e-09 -8.113 -8.136 -0.023 (0) + HC[18O]O[18O]- 7.705e-09 7.307e-09 -8.113 -8.136 -0.023 (0) + NaHC[18O]O2 2.687e-09 2.689e-09 -8.571 -8.570 0.000 (0) + NaHCO2[18O] 2.687e-09 2.689e-09 -8.571 -8.570 0.000 (0) + NaHCO[18O]O 2.687e-09 2.689e-09 -8.571 -8.570 0.000 (0) + NaCO2[18O]- 2.083e-09 1.976e-09 -8.681 -8.704 -0.023 (0) +Ca 3.098e-04 + Ca+2 2.982e-04 2.422e-04 -3.525 -3.616 -0.090 (0) + CaHCO3+ 5.917e-06 5.618e-06 -5.228 -5.250 -0.023 (0) + CaCO3 5.466e-06 5.469e-06 -5.262 -5.262 0.000 (0) + CaH[13C]O3+ 6.616e-08 6.281e-08 -7.179 -7.202 -0.023 (0) + Ca[13C]O3 6.104e-08 6.107e-08 -7.214 -7.214 0.000 (0) + CaCO2[18O] 3.288e-08 3.290e-08 -7.483 -7.483 0.000 (0) + CaHCO2[18O]+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0) + CaHC[18O]O2+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0) + CaHCO[18O]O+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0) + CaDCO3+ 9.216e-10 8.750e-10 -9.035 -9.058 -0.023 (0) + Ca[13C]O2[18O] 3.672e-10 3.674e-10 -9.435 -9.435 0.000 (0) +D(0) 5.649e-19 + HD 5.648e-19 5.651e-19 -18.248 -18.248 0.000 (0) + D2 4.399e-23 4.401e-23 -22.357 -22.356 0.000 (0) +D(1) 1.734e-02 + HDO 1.731e-02 3.108e-04 -1.762 -3.507 -1.746 (0) + HD[18O] 3.470e-05 6.233e-07 -4.460 -6.205 -1.746 (0) + D2O 1.348e-06 2.421e-08 -5.870 -7.616 -1.746 (0) + DCO3- 2.985e-07 2.831e-07 -6.525 -6.548 -0.023 (0) +H(0) 3.627e-15 + H2 1.813e-15 1.814e-15 -14.742 -14.741 0.000 (0) + HD 5.648e-19 5.651e-19 -18.248 -18.248 0.000 (0) +Na 1.385e-03 + Na+ 1.383e-03 1.312e-03 -2.859 -2.882 -0.023 (0) + NaHCO3 1.340e-06 1.341e-06 -5.873 -5.873 0.000 (0) + NaCO3- 3.463e-07 3.284e-07 -6.461 -6.484 -0.023 (0) + NaH[13C]O3 1.499e-08 1.499e-08 -7.824 -7.824 0.000 (0) + Na[13C]O3- 3.866e-09 3.667e-09 -8.413 -8.436 -0.023 (0) + NaHCO2[18O] 2.687e-09 2.689e-09 -8.571 -8.570 0.000 (0) + NaHCO[18O]O 2.687e-09 2.689e-09 -8.571 -8.570 0.000 (0) + NaHC[18O]O2 2.687e-09 2.689e-09 -8.571 -8.570 0.000 (0) + NaCO2[18O]- 2.083e-09 1.976e-09 -8.681 -8.704 -0.023 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -62.900 -62.899 0.000 (0) + O[18O] 0.000e+00 0.000e+00 -65.296 -65.296 0.000 (0) +[13C](-4) 3.064e-29 + [13C]H4 3.062e-29 3.064e-29 -28.514 -28.514 0.000 (0) + [13C]H3D 1.908e-32 1.909e-32 -31.719 -31.719 0.000 (0) +[13C](4) 2.218e-05 + H[13C]O3- 2.143e-05 2.032e-05 -4.669 -4.692 -0.023 (0) + [13C]O2 2.878e-07 2.880e-07 -6.541 -6.541 0.000 (0) + [13C]O3-2 1.855e-07 1.501e-07 -6.732 -6.824 -0.092 (0) + CaH[13C]O3+ 6.616e-08 6.281e-08 -7.179 -7.202 -0.023 (0) + Ca[13C]O3 6.104e-08 6.107e-08 -7.214 -7.214 0.000 (0) + H[13C]O2[18O]- 4.296e-08 4.075e-08 -7.367 -7.390 -0.023 (0) + H[13C][18O]O2- 4.296e-08 4.075e-08 -7.367 -7.390 -0.023 (0) + H[13C]O[18O]O- 4.296e-08 4.075e-08 -7.367 -7.390 -0.023 (0) + NaH[13C]O3 1.499e-08 1.499e-08 -7.824 -7.824 0.000 (0) + Na[13C]O3- 3.866e-09 3.667e-09 -8.413 -8.436 -0.023 (0) + D[13C]O3- 3.337e-09 3.165e-09 -8.477 -8.500 -0.023 (0) + [13C]O[18O] 1.203e-09 1.204e-09 -8.920 -8.920 0.000 (0) + [13C]O2[18O]-2 1.116e-09 9.028e-10 -8.952 -9.044 -0.092 (0) + Ca[13C]O2[18O] 3.672e-10 3.674e-10 -9.435 -9.435 0.000 (0) + CaH[13C][18O]O2+ 1.327e-10 1.260e-10 -9.877 -9.900 -0.023 (0) + CaH[13C]O[18O]O+ 1.327e-10 1.260e-10 -9.877 -9.900 -0.023 (0) + CaH[13C]O2[18O]+ 1.327e-10 1.260e-10 -9.877 -9.900 -0.023 (0) + H[13C][18O]2O- 8.615e-11 8.171e-11 -10.065 -10.088 -0.023 (0) + H[13C][18O]O[18O]- 8.615e-11 8.171e-11 -10.065 -10.088 -0.023 (0) + H[13C]O[18O]2- 8.615e-11 8.171e-11 -10.065 -10.088 -0.023 (0) + NaH[13C]O2[18O] 3.005e-11 3.007e-11 -10.522 -10.522 0.000 (0) + NaH[13C]O[18O]O 3.005e-11 3.007e-11 -10.522 -10.522 0.000 (0) + NaH[13C][18O]O2 3.005e-11 3.007e-11 -10.522 -10.522 0.000 (0) + Na[13C]O2[18O]- 2.326e-11 2.206e-11 -10.633 -10.656 -0.023 (0) +[18O](-2) 1.114e-01 + H2[18O] 1.114e-01 2.001e-03 -0.953 -2.699 -1.746 (0) + HD[18O] 3.470e-05 6.233e-07 -4.460 -6.205 -1.746 (0) + HCO2[18O]- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0) + HC[18O]O2- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0) + HCO[18O]O- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -65.296 -65.296 0.000 (0) + [18O]2 0.000e+00 0.000e+00 -68.295 -68.295 0.000 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -10.43 -11.94 -1.50 [13C][18O]2 + [13C]D4(g) -40.88 -43.74 -2.86 [13C]D4 + [13C]H2D2(g) -32.49 -36.13 -3.64 [13C]H2D2 + [13C]H3D(g) -28.86 -32.32 -3.46 [13C]H3D + [13C]H4(g) -25.65 -28.51 -2.86 [13C]H4 + [13C]HD3(g) -36.47 -39.94 -3.46 [13C]HD3 + [13C]O2(g) -5.07 -6.54 -1.47 [13C]O2 + [13C]O[18O](g) -7.45 -9.24 -1.79 [13C]O[18O] + [18O]2(g) -66.00 -68.29 -2.29 [18O]2 + C[18O]2(g) -8.48 -9.98 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.01 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.85 0.84 7.69 Ca[13C]O[18O]2 + CaC[18O]3(s) -8.06 0.10 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.50 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.90 2.80 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CD4(g) -38.93 -41.79 -2.86 CD4 + CH2D2(g) -30.54 -34.17 -3.64 CH2D2 + CH3D(g) -26.90 -30.37 -3.46 CH3D + CH4(g) -23.70 -26.56 -2.86 CH4 + CHD3(g) -34.52 -37.98 -3.46 CHD3 + CO2(g) -3.12 -4.59 -1.47 CO2 + CO[18O](g) -5.50 -7.28 -1.79 CO[18O] + D2(g) -19.21 -22.36 -3.15 D2 + D2[18O](g) -11.89 -10.31 1.58 D2[18O] + D2O(g) -9.19 -7.62 1.58 D2O + H2(g) -11.59 -14.74 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + HD(g) -15.10 -18.55 -3.45 HD + HD[18O](g) -7.75 -6.51 1.25 HD[18O] + HDO(g) -5.05 -3.81 1.24 HDO + O2(g) -60.01 -62.90 -2.89 O2 + O[18O](g) -62.70 -65.60 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 4. +------------------------------------ + +------------------------------- +End of Run after 0.089 Seconds. +------------------------------- + diff --git a/phreeqc3-examples/ex20b b/phreeqc3-examples/ex20b new file mode 100644 index 00000000..9fc9687c --- /dev/null +++ b/phreeqc3-examples/ex20b @@ -0,0 +1,158 @@ +#must use DATABASE iso.dat +TITLE Example 20B.--Isotope evolution. +PRINT + -censor_species 1e-006 +KNOBS + -diagonal_scale + -step 10 + -pe 5 +# +# Open system calculation +# +SOLID_SOLUTION 1 With [14C] +Calcite + -comp Calcite 0 + -comp CaCO2[18O](s) 0 + -comp CaCO[18O]2(s) 0 + -comp CaC[18O]3(s) 0 + -comp Ca[13C]O3(s) 0 + -comp Ca[13C]O2[18O](s) 0 + -comp Ca[13C]O[18O]2(s) 0 + -comp Ca[13C][18O]3(s) 0 + -comp Ca[14C]O3(s) 0 + -comp Ca[14C]O2[18O](s) 0 + -comp Ca[14C]O[18O]2(s) 0 + -comp Ca[14C][18O]3(s) 0 +END +REACTION 1 + Calcite 9.8283e-001 + Ca[13C]O3(s) 1.1011e-002 + CaCO2[18O](s) 6.0825e-003 + Ca[13C]O2[18O](s) 6.8147e-005 + CaCO[18O]2(s) 1.2548e-005 + Ca[13C]O[18O]2(s) 1.4058e-007 + CaC[18O]3(s) 8.6284e-009 + Ca[13C][18O]3(s) 9.6671e-011 + 0.0005 mole +END +USER_PRINT +10 PRINT "Calcite added: ", GET(0) * RXN +USER_GRAPH 1 Example 20 + -headings Open--Dissolved Open--Calcite + -chart_title "Oxygen-18" + -axis_titles "Marine calcite reacted, in moles" "Permil" + -axis_scale x_axis 0 0.05 a a + -axis_scale y_axis -10 30 a a + -start +10 PUT(GET(0) + 1, 0) +20 PLOT_XY RXN*GET(0),ISO("R(18O)"), color=Red, line_w=2, symbol=None +30 PLOT_XY RXN*GET(0),ISO("R(18O)_Calcite"), color=Green, line_w=2, symbol=None + -end +END +USER_GRAPH 2 Example 20 + -headings Open--Dissolved Open-Calcite + -chart_title "Carbon-13" + -axis_titles "Marine calcite reacted, in moles" "Permil" + -axis_scale x_axis 0 0.05 a a + -axis_scale y_axis -25 5.0 a a + -plot_tsv ex20-c13.tsv + -start +10 PLOT_XY RXN*GET(0),ISO("R(13C)"), color=Red, line_w=2, symbol=None +20 PLOT_XY RXN*GET(0),ISO("R(13C)_Calcite"), color=Green, line_w=2, symbol=None + -end +END +USER_GRAPH 3 Example 20 + -headings Open--Dissolved Open--Calcite + -chart_title "Carbon-14" + -axis_titles "Marine calcite reacted, in moles" "Percent modern carbon" + -axis_scale x_axis 0 0.05 a a + -axis_scale y_axis 0 100 a a + -plot_tsv ex20-c14.tsv + -start +10 PLOT_XY RXN*GET(0),ISO("R(14C)"), color=Red, line_w=2, symbol=None +20 PLOT_XY RXN*GET(0),ISO("R(14C)_Calcite"), color=Green, line_w=2, symbol=None + -end +END +SOLUTION 1 + pH 5 charge + pe 10 + C 2 CO2(g) -1.0 + [13C] -25 # permil + [14C] 100 # pmc + [18O] -5 # permil +SELECTED_OUTPUT + -reset false + -file ex20_open +USER_PUNCH +-start +10 FOR i = 1 to 100 +20 PUNCH EOL$ + "USE solution 1" +30 PUNCH EOL$ + "USE solid_solution 1" +40 PUNCH EOL$ + "USE reaction 1" +50 PUNCH EOL$ + "SAVE solution 1" +60 PUNCH EOL$ + "END" +70 NEXT i +-end +END +PRINT + -selected_output false +END +INCLUDE$ ex20_open +END +# +# Closed system calculation +# +USER_GRAPH 1 Oxygen-18 + -headings Closed--Dissolved Closed--Calcite + -start +10 PUT(GET(1) + 1, 1) +20 PLOT_XY RXN*GET(1),ISO("R(18O)"), color=Blue, line_w=0, symbol=Circle +30 PLOT_XY RXN*GET(1),ISO("R(18O)_Calcite"), color=Black, line_w=0, symbol=Circle + -end +END +USER_GRAPH 2 Carbon-13 + -headings Closed--Dissolved Closed--Calcite + -start +10 PLOT_XY RXN*GET(1),ISO("R(13C)"), color=Blue, line_w=2, symbol=None +20 PLOT_XY RXN*GET(1),ISO("R(13C)_Calcite"), color=Black, line_w=2, symbol=None + -end +END +USER_GRAPH 3 Carbon-14 + -headings Closed--Dissolved Closed--Calcite + -start +10 PLOT_XY RXN*GET(1),ISO("R(14C)"), color=Blue, line_w=2, symbol=None +20 PLOT_XY RXN*GET(1),ISO("R(14C)_Calcite"), color=Black, line_w=2, symbol=None + -end +END +USER_PRINT +10 PRINT "Calcite added: ", GET(1), GET(1)*0.0005, RXN +SOLUTION 1 + pH 5 charge + pe 10 + C 2 CO2(g) -1.0 + [13C] -25 # permil + [14C] 100 # pmc + [18O] -5 # permil +END +INCREMENTAL_REACTIONS true +# Alternative to redefinition of REACTION 1 +#REACTION_MODIFY 1 +# -steps +# 0.05 +# -equal_increments 1 +# -count_steps 100 +REACTION 1 + Calcite 9.8283e-001 + Ca[13C]O3(s) 1.1011e-002 + CaCO2[18O](s) 6.0825e-003 + Ca[13C]O2[18O](s) 6.8147e-005 + CaCO[18O]2(s) 1.2548e-005 + Ca[13C]O[18O]2(s) 1.4058e-007 + CaC[18O]3(s) 8.6284e-009 + Ca[13C][18O]3(s) 9.6671e-011 + 0.05 mole in 100 steps +RUN_CELLS + -cells 1 +END + + diff --git a/phreeqc3-examples/ex20b.out b/phreeqc3-examples/ex20b.out new file mode 100644 index 00000000..a1b5af3f --- /dev/null +++ b/phreeqc3-examples/ex20b.out @@ -0,0 +1,53632 @@ + Input file: ../examples/ex20b + Output file: ex20b.out +Database file: ../database/iso.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + SOLUTION_MASTER_SPECIES + ISOTOPES + ISOTOPE_RATIOS + ISOTOPE_ALPHAS + NAMED_EXPRESSIONS + CALCULATE_VALUES + CALCULATE_VALUES + SOLUTION_SPECIES + PHASES +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Example 20B.--Isotope evolution. + PRINT + censor_species 1e-006 + KNOBS + diagonal_scale + step_size 10 + pe_step_size 5 + SOLID_SOLUTION 1 With [14C] + Calcite + component Calcite 0 + component CaCO2[18O](s) 0 + component CaCO[18O]2(s) 0 + component CaC[18O]3(s) 0 + component Ca[13C]O3(s) 0 + component Ca[13C]O2[18O](s) 0 + component Ca[13C]O[18O]2(s) 0 + component Ca[13C][18O]3(s) 0 + component Ca[14C]O3(s) 0 + component Ca[14C]O2[18O](s) 0 + component Ca[14C]O[18O]2(s) 0 + component Ca[14C][18O]3(s) 0 + END +----- +TITLE +----- + + Example 20B.--Isotope evolution. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + + REACTION 1 + Calcite 9.8283e-001 + Ca[13C]O3(s) 1.1011e-002 + CaCO2[18O](s) 6.0825e-003 + Ca[13C]O2[18O](s) 6.8147e-005 + CaCO[18O]2(s) 1.2548e-005 + Ca[13C]O[18O]2(s) 1.4058e-007 + CaC[18O]3(s) 8.6284e-009 + Ca[13C][18O]3(s) 9.6671e-011 + 0.0005 mole + END +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 3. +------------------------------------ + + USER_PRINT + 10 PRINT "Calcite added: ", GET(0) * RXN + USER_GRAPH 1 Example 20 + -headings Open--Dissolved Open--Calcite + -chart_title "Oxygen-18" + -axis_titles "Marine calcite reacted, in moles" "Permil" + -axis_scale x_axis 0 0.05 a a + -axis_scale y_axis -10 30 a a + -start + 10 PUT(GET(0) + 1, 0) + 20 PLOT_XY RXN*GET(0),ISO("R(18O)"), color=Red, line_w=2, symbol=None + 30 PLOT_XY RXN*GET(0),ISO("R(18O)_Calcite"), color=Green, line_w=2, symbol=None + -end + END +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 4. +------------------------------------ + + USER_GRAPH 2 Example 20 + -headings Open--Dissolved Open-Calcite + -chart_title "Carbon-13" + -axis_titles "Marine calcite reacted, in moles" "Permil" + -axis_scale x_axis 0 0.05 a a + -axis_scale y_axis -25 5.0 a a + -plot_tsv ex20-c13.tsv + -start + 10 PLOT_XY RXN*GET(0),ISO("R(13C)"), color=Red, line_w=2, symbol=None + 20 PLOT_XY RXN*GET(0),ISO("R(13C)_Calcite"), color=Green, line_w=2, symbol=None + -end + END +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 5. +------------------------------------ + + USER_GRAPH 3 Example 20 + -headings Open--Dissolved Open--Calcite + -chart_title "Carbon-14" + -axis_titles "Marine calcite reacted, in moles" "Percent modern carbon" + -axis_scale x_axis 0 0.05 a a + -axis_scale y_axis 0 100 a a + -plot_tsv ex20-c14.tsv + -start + 10 PLOT_XY RXN*GET(0),ISO("R(14C)"), color=Red, line_w=2, symbol=None + 20 PLOT_XY RXN*GET(0),ISO("R(14C)_Calcite"), color=Green, line_w=2, symbol=None + -end + END +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 6. +------------------------------------ + + SOLUTION 1 + pH 5 charge + pe 10 + C 2 CO2(g) -1.0 + [13C] -25 # permil + [14C] 100 # pmc + [18O] -5 # permil + SELECTED_OUTPUT + reset false + file ex20_open + USER_PUNCH + start + 10 FOR i = 1 to 100 + 20 PUNCH EOL$ + "USE solution 1" + 30 PUNCH EOL$ + "USE solid_solution 1" + 40 PUNCH EOL$ + "USE reaction 1" + 50 PUNCH EOL$ + "SAVE solution 1" + 60 PUNCH EOL$ + "END" + 70 NEXT i + end + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. + +WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH. + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +-----------------------------------Isotopes------------------------------------ + + Isotope Molality Moles Ratio Units + + C 3.40658e-03 3.40658e-03 + [13C] 3.71341e-05 3.71341e-05 -2.50000e+01 permil + [14C] 4.04942e-15 4.04942e-15 1.00000e+02 pmc + + O 5.54026e+01 5.54026e+01 + [18O] 1.10538e-01 1.10538e-01 -5.00000e+00 permil + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 3.444e-03 3.444e-03 Equilibrium with CO2(g) + +----------------------------Description of solution---------------------------- + + pH = 4.410 Charge balance + pe = 10.000 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 3.919e-05 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.366e-18 + Total CO2 (mol/kg) = 3.444e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.366e-18 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Total H = 1.110126e+02 + Total O = 5.540264e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 3.919e-05 3.891e-05 -4.407 -4.410 -0.003 0.00 + OH- 2.592e-10 2.573e-10 -9.586 -9.590 -0.003 (0) + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -93.357 -93.357 0.000 (0) +C(4) 3.444e-03 + CO2 3.405e-03 3.405e-03 -2.468 -2.468 0.000 (0) + HCO3- 3.919e-05 3.890e-05 -4.407 -4.410 -0.003 (0) +H(0) 2.144e-32 + H2 1.072e-32 1.072e-32 -31.970 -31.970 0.000 (0) +O(0) 7.256e-29 + O2 3.628e-29 3.628e-29 -28.440 -28.440 0.000 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + CH4(g) -90.50 -93.36 -2.86 CH4 + CO2(g) -1.00 -2.47 -1.47 CO2 + H2(g) -28.82 -31.97 -3.15 H2 + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -25.55 -28.44 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 7. +------------------------------------ + + PRINT + selected_output false + END +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 8. +------------------------------------ + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 0.00e+00 + Calcite 0.00e+00 0.00e+00 0.00e+00 + CaCO2[18O](s) 0.00e+00 0.00e+00 0.00e+00 + CaCO[18O]2(s) 0.00e+00 0.00e+00 0.00e+00 + CaC[18O]3(s) 0.00e+00 0.00e+00 0.00e+00 + Ca[13C]O3(s) 0.00e+00 0.00e+00 0.00e+00 + Ca[13C]O2[18O](s) 0.00e+00 0.00e+00 0.00e+00 + Ca[13C]O[18O]2(s) 0.00e+00 0.00e+00 0.00e+00 + Ca[13C][18O]3(s) 0.00e+00 0.00e+00 0.00e+00 + Ca[14C]O3(s) 0.00e+00 0.00e+00 0.00e+00 + Ca[14C]O2[18O](s) 0.00e+00 0.00e+00 0.00e+00 + Ca[14C]O[18O]2(s) 0.00e+00 0.00e+00 0.00e+00 + Ca[14C][18O]3(s) 0.00e+00 0.00e+00 0.00e+00 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-03 -4.9991 permil + R(13C) 1.09391e-02 -21.569 permil + R(14C) 1.03804e-12 88.277 pmc + R(18O) H2O(l) 1.99517e-03 -5.0035 permil + R(18O) OH- 1.92120e-03 -41.89 permil + R(18O) H3O+ 2.04130e-03 18.004 permil + R(13C) CO2(aq) 1.09149e-02 -23.725 permil + R(14C) CO2(aq) 1.03345e-12 87.887 pmc + R(18O) CO2(aq) 2.07913e-03 36.87 permil + R(18O) HCO3- 1.99517e-03 -5.0035 permil + R(13C) HCO3- 1.10099e-02 -15.232 permil + R(14C) HCO3- 1.05151e-12 89.423 pmc + R(18O) CO3-2 1.99517e-03 -5.0035 permil + R(13C) CO3-2 1.09941e-02 -16.645 permil + R(14C) CO3-2 1.04849e-12 89.166 pmc + R(13C) CH4(aq) 1.09149e-02 -23.725 permil + R(14C) CH4(aq) 1.03345e-12 87.887 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 4.4409e-13 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 3.6702e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 2.2204e-13 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -4.1078e-12 0 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 3.912e-03 3.901e-03 + Ca 5.014e-04 5.000e-04 + [13C] 4.280e-05 4.267e-05 + [14C] 4.061e-15 4.049e-15 + [18O] 1.109e-01 1.105e-01 + +----------------------------Description of solution---------------------------- + + pH = 5.863 Charge balance + pe = 0.291 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 1.495e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 1.003e-03 + Total CO2 (mol/kg) = 3.912e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.320e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 18 + Total H = 1.110126e+02 + Total O = 5.540414e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.426e-06 1.369e-06 -5.846 -5.863 -0.018 0.00 + OH- 7.606e-09 7.282e-09 -8.119 -8.138 -0.019 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 4.255e-28 + CH4 4.255e-28 4.256e-28 -27.371 -27.371 0.000 (0) +C(4) 3.912e-03 + CO2 2.907e-03 2.908e-03 -2.537 -2.536 0.000 (0) + HCO3- 9.821e-04 9.406e-04 -3.008 -3.027 -0.019 (0) + CO[18O] 1.209e-05 1.209e-05 -4.918 -4.918 0.000 (0) + CaHCO3+ 5.241e-06 5.023e-06 -5.281 -5.299 -0.018 (0) + HC[18O]O2- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) + HCO[18O]O- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) + HCO2[18O]- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) + CO3-2 3.822e-08 3.216e-08 -7.418 -7.493 -0.075 (0) + CaCO3 2.260e-08 2.261e-08 -7.646 -7.646 0.000 (0) + C[18O]2 1.257e-08 1.257e-08 -7.901 -7.901 0.000 (0) + CaHCO2[18O]+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) + CaHC[18O]O2+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) + CaHCO[18O]O+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) +Ca 5.014e-04 + Ca+2 4.961e-04 4.184e-04 -3.304 -3.378 -0.074 (0) + CaHCO3+ 5.241e-06 5.023e-06 -5.281 -5.299 -0.018 (0) + CaH[13C]O3+ 5.770e-08 5.530e-08 -7.239 -7.257 -0.018 (0) + CaCO3 2.260e-08 2.261e-08 -7.646 -7.646 0.000 (0) + CaHCO2[18O]+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) + CaHC[18O]O2+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) + CaHCO[18O]O+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) +H(0) 6.986e-16 + H2 3.493e-16 3.494e-16 -15.457 -15.457 0.000 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -61.469 -61.468 0.000 (0) + O[18O] 0.000e+00 0.000e+00 -63.868 -63.867 0.000 (0) +[13C](-4) 4.644e-30 + [13C]H4 4.644e-30 4.646e-30 -29.333 -29.333 0.000 (0) +[13C](4) 4.280e-05 + [13C]O2 3.173e-05 3.174e-05 -4.499 -4.498 0.000 (0) + H[13C]O3- 1.081e-05 1.036e-05 -4.966 -4.985 -0.019 (0) + [13C]O[18O] 1.319e-07 1.320e-07 -6.880 -6.879 0.000 (0) + CaH[13C]O3+ 5.770e-08 5.530e-08 -7.239 -7.257 -0.018 (0) + H[13C]O[18O]O- 2.157e-08 2.066e-08 -7.666 -7.685 -0.019 (0) + H[13C]O2[18O]- 2.157e-08 2.066e-08 -7.666 -7.685 -0.019 (0) + H[13C][18O]O2- 2.157e-08 2.066e-08 -7.666 -7.685 -0.019 (0) + [13C]O3-2 4.202e-10 3.535e-10 -9.377 -9.452 -0.075 (0) + Ca[13C]O3 2.484e-10 2.485e-10 -9.605 -9.605 0.000 (0) + [13C][18O]2 1.372e-10 1.372e-10 -9.863 -9.863 0.000 (0) + CaH[13C]O2[18O]+ 1.151e-10 1.103e-10 -9.939 -9.957 -0.018 (0) + CaH[13C]O[18O]O+ 1.151e-10 1.103e-10 -9.939 -9.957 -0.018 (0) + CaH[13C][18O]O2+ 1.151e-10 1.103e-10 -9.939 -9.957 -0.018 (0) + H[13C][18O]2O- 4.304e-11 4.122e-11 -10.366 -10.385 -0.019 (0) + H[13C][18O]O[18O]- 4.304e-11 4.122e-11 -10.366 -10.385 -0.019 (0) + H[13C]O[18O]2- 4.304e-11 4.122e-11 -10.366 -10.385 -0.019 (0) +[14C](-4) 4.397e-40 + [14C]H4 4.397e-40 4.398e-40 -39.357 -39.357 0.000 (0) +[14C](4) 4.061e-15 + [14C]O2 3.004e-15 3.005e-15 -14.522 -14.522 0.000 (0) + H[14C]O3- 1.033e-15 9.890e-16 -14.986 -15.005 -0.019 (0) + [14C]O[18O] 1.249e-17 1.250e-17 -16.903 -16.903 0.000 (0) + CaH[14C]O3+ 5.511e-18 5.281e-18 -17.259 -17.277 -0.018 (0) + H[14C][18O]O2- 2.060e-18 1.973e-18 -17.686 -17.705 -0.019 (0) + H[14C]O[18O]O- 2.060e-18 1.973e-18 -17.686 -17.705 -0.019 (0) + H[14C]O2[18O]- 2.060e-18 1.973e-18 -17.686 -17.705 -0.019 (0) + [14C]O3-2 4.008e-20 3.372e-20 -19.397 -19.472 -0.075 (0) + Ca[14C]O3 2.369e-20 2.370e-20 -19.625 -19.625 0.000 (0) + [14C][18O]2 1.299e-20 1.299e-20 -19.887 -19.886 0.000 (0) + CaH[14C]O2[18O]+ 1.099e-20 1.054e-20 -19.959 -19.977 -0.018 (0) + CaH[14C][18O]O2+ 1.099e-20 1.054e-20 -19.959 -19.977 -0.018 (0) + CaH[14C]O[18O]O+ 1.099e-20 1.054e-20 -19.959 -19.977 -0.018 (0) + H[14C]O[18O]2- 4.111e-21 3.937e-21 -20.386 -20.405 -0.019 (0) + H[14C][18O]O[18O]- 4.111e-21 3.937e-21 -20.386 -20.405 -0.019 (0) + H[14C][18O]2O- 4.111e-21 3.937e-21 -20.386 -20.405 -0.019 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + CO[18O] 1.209e-05 1.209e-05 -4.918 -4.918 0.000 (0) + HCO[18O]O- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) + HCO2[18O]- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) + HC[18O]O2- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) + [13C]O[18O] 1.319e-07 1.320e-07 -6.880 -6.879 0.000 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -63.868 -63.867 0.000 (0) + [18O]2 0.000e+00 0.000e+00 -66.869 -66.868 0.000 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.40 -9.90 -1.50 [13C][18O]2 + [13C]H4(g) -26.47 -29.33 -2.86 [13C]H4 + [13C]O2(g) -3.03 -4.50 -1.47 [13C]O2 + [13C]O[18O](g) -5.41 -7.20 -1.79 [13C]O[18O] + [14C][18O]2(g) -18.42 -19.92 -1.50 [14C][18O]2 + [14C]H4(g) -36.50 -39.36 -2.86 [14C]H4 + [14C]O2(g) -13.05 -14.52 -1.47 [14C]O2 + [14C]O[18O](g) -15.44 -17.22 -1.79 [14C]O[18O] + [18O]2(g) -64.58 -66.87 -2.29 [18O]2 + C[18O]2(g) -6.43 -7.94 -1.50 C[18O]2 + Ca[13C][18O]3(s) -12.41 -4.25 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -6.56 1.15 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -4.35 3.85 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -9.25 -1.55 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.43 -14.28 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.58 -8.88 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.37 -6.18 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.27 -11.58 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -10.45 -2.29 8.16 CaC[18O]3 + CaCO2[18O](s) -4.60 3.11 7.71 CaCO2[18O] + CaCO[18O]2(s) -7.29 0.41 7.70 CaCO[18O]2 + Calcite -2.39 -10.87 -8.48 CaCO3 + CH4(g) -24.51 -27.37 -2.86 CH4 + CO2(g) -1.07 -2.54 -1.47 CO2 + CO[18O](g) -3.45 -5.24 -1.79 CO[18O] + H2(g) -12.31 -15.46 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -58.58 -61.47 -2.89 O2 + O[18O](g) -61.28 -64.17 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 9. +------------------------------------ + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 8. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 0.00e+00 + Calcite 0.00e+00 0.00e+00 0.00e+00 + CaCO2[18O](s) 0.00e+00 0.00e+00 0.00e+00 + CaCO[18O]2(s) 0.00e+00 0.00e+00 0.00e+00 + CaC[18O]3(s) 0.00e+00 0.00e+00 0.00e+00 + Ca[13C]O3(s) 0.00e+00 0.00e+00 0.00e+00 + Ca[13C]O2[18O](s) 0.00e+00 0.00e+00 0.00e+00 + Ca[13C]O[18O]2(s) 0.00e+00 0.00e+00 0.00e+00 + Ca[13C][18O]3(s) 0.00e+00 0.00e+00 0.00e+00 + Ca[14C]O3(s) 0.00e+00 0.00e+00 0.00e+00 + Ca[14C]O2[18O](s) 0.00e+00 0.00e+00 0.00e+00 + Ca[14C]O[18O]2(s) 0.00e+00 0.00e+00 0.00e+00 + Ca[14C][18O]3(s) 0.00e+00 0.00e+00 0.00e+00 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-03 -4.9982 permil + R(13C) 1.09688e-02 -18.909 permil + R(14C) 9.21264e-13 78.346 pmc + R(18O) H2O(l) 1.99517e-03 -5.0019 permil + R(18O) OH- 1.92120e-03 -41.889 permil + R(18O) H3O+ 2.04131e-03 18.006 permil + R(18O) O2(aq) 1.99517e-03 -5.0019 permil + R(13C) CO2(aq) 1.09260e-02 -22.736 permil + R(14C) CO2(aq) 9.14074e-13 77.735 pmc + R(18O) CO2(aq) 2.07914e-03 36.872 permil + R(18O) HCO3- 1.99517e-03 -5.0019 permil + R(13C) HCO3- 1.10211e-02 -14.234 permil + R(14C) HCO3- 9.30048e-13 79.093 pmc + R(18O) CO3-2 1.99517e-03 -5.0019 permil + R(13C) CO3-2 1.10052e-02 -15.648 permil + R(14C) CO3-2 9.27381e-13 78.866 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2563e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-13 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.2307e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 4.408e-03 4.396e-03 + Ca 1.003e-03 1.000e-03 + [13C] 4.835e-05 4.821e-05 + [14C] 4.061e-15 4.049e-15 + [18O] 1.109e-01 1.105e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.235 Charge balance + pe = 11.669 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 2.970e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 2.006e-03 + Total CO2 (mol/kg) = 4.408e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.429e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 16 + Total H = 1.110126e+02 + Total O = 5.540564e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 6.146e-07 5.816e-07 -6.211 -6.235 -0.024 0.00 + OH- 1.821e-08 1.714e-08 -7.740 -7.766 -0.026 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -121.450 -121.450 0.000 (0) +C(4) 4.408e-03 + CO2 2.414e-03 2.416e-03 -2.617 -2.617 0.000 (0) + HCO3- 1.953e-03 1.840e-03 -2.709 -2.735 -0.026 (0) + CaHCO3+ 1.936e-05 1.827e-05 -4.713 -4.738 -0.025 (0) + CO[18O] 1.004e-05 1.005e-05 -4.998 -4.998 0.000 (0) + HCO[18O]O- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) + HCO2[18O]- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) + HC[18O]O2- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) + CaCO3 1.934e-07 1.935e-07 -6.714 -6.713 0.000 (0) + CO3-2 1.880e-07 1.481e-07 -6.726 -6.830 -0.104 (0) + CaHCO2[18O]+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0) + CaHC[18O]O2+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0) + CaHCO[18O]O+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0) + C[18O]2 1.044e-08 1.044e-08 -7.981 -7.981 0.000 (0) + HCO[18O]2- 7.773e-09 7.323e-09 -8.109 -8.135 -0.026 (0) + HC[18O]O[18O]- 7.773e-09 7.323e-09 -8.109 -8.135 -0.026 (0) + HC[18O]2O- 7.773e-09 7.323e-09 -8.109 -8.135 -0.026 (0) +Ca 1.003e-03 + Ca+2 9.830e-04 7.781e-04 -3.007 -3.109 -0.102 (0) + CaHCO3+ 1.936e-05 1.827e-05 -4.713 -4.738 -0.025 (0) + CaH[13C]O3+ 2.134e-07 2.013e-07 -6.671 -6.696 -0.025 (0) + CaCO3 1.934e-07 1.935e-07 -6.714 -6.713 0.000 (0) + CaHCO2[18O]+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0) + CaHC[18O]O2+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0) + CaHCO[18O]O+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0) + Ca[13C]O3 2.128e-09 2.130e-09 -8.672 -8.672 0.000 (0) + CaCO2[18O] 1.158e-09 1.158e-09 -8.936 -8.936 0.000 (0) +H(0) 2.210e-39 + H2 1.105e-39 1.106e-39 -38.957 -38.956 0.000 (0) +O(0) 6.812e-15 + O2 3.393e-15 3.395e-15 -14.469 -14.469 0.000 (0) + O[18O] 1.354e-17 1.355e-17 -16.868 -16.868 0.000 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -123.412 -123.412 0.000 (0) +[13C](4) 4.835e-05 + [13C]O2 2.638e-05 2.639e-05 -4.579 -4.578 0.000 (0) + H[13C]O3- 2.152e-05 2.027e-05 -4.667 -4.693 -0.026 (0) + CaH[13C]O3+ 2.134e-07 2.013e-07 -6.671 -6.696 -0.025 (0) + [13C]O[18O] 1.097e-07 1.098e-07 -6.960 -6.960 0.000 (0) + H[13C]O2[18O]- 4.294e-08 4.045e-08 -7.367 -7.393 -0.026 (0) + H[13C][18O]O2- 4.294e-08 4.045e-08 -7.367 -7.393 -0.026 (0) + H[13C]O[18O]O- 4.294e-08 4.045e-08 -7.367 -7.393 -0.026 (0) + Ca[13C]O3 2.128e-09 2.130e-09 -8.672 -8.672 0.000 (0) + [13C]O3-2 2.069e-09 1.629e-09 -8.684 -8.788 -0.104 (0) + CaH[13C]O2[18O]+ 4.258e-10 4.016e-10 -9.371 -9.396 -0.025 (0) + CaH[13C]O[18O]O+ 4.258e-10 4.016e-10 -9.371 -9.396 -0.025 (0) + CaH[13C][18O]O2+ 4.258e-10 4.016e-10 -9.371 -9.396 -0.025 (0) + [13C][18O]2 1.140e-10 1.141e-10 -9.943 -9.943 0.000 (0) + H[13C][18O]2O- 8.566e-11 8.070e-11 -10.067 -10.093 -0.026 (0) + H[13C][18O]O[18O]- 8.566e-11 8.070e-11 -10.067 -10.093 -0.026 (0) + H[13C]O[18O]2- 8.566e-11 8.070e-11 -10.067 -10.093 -0.026 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -133.489 -133.489 0.000 (0) +[14C](4) 4.061e-15 + [14C]O2 2.207e-15 2.208e-15 -14.656 -14.656 0.000 (0) + H[14C]O3- 1.816e-15 1.711e-15 -14.741 -14.767 -0.026 (0) + CaH[14C]O3+ 1.801e-17 1.699e-17 -16.745 -16.770 -0.025 (0) + [14C]O[18O] 9.176e-18 9.182e-18 -17.037 -17.037 0.000 (0) + H[14C]O[18O]O- 3.623e-18 3.413e-18 -17.441 -17.467 -0.026 (0) + H[14C]O2[18O]- 3.623e-18 3.413e-18 -17.441 -17.467 -0.026 (0) + H[14C][18O]O2- 3.623e-18 3.413e-18 -17.441 -17.467 -0.026 (0) + Ca[14C]O3 1.794e-19 1.795e-19 -18.746 -18.746 0.000 (0) + [14C]O3-2 1.743e-19 1.373e-19 -18.759 -18.862 -0.104 (0) + CaH[14C]O[18O]O+ 3.593e-20 3.389e-20 -19.445 -19.470 -0.025 (0) + CaH[14C]O2[18O]+ 3.593e-20 3.389e-20 -19.445 -19.470 -0.025 (0) + CaH[14C][18O]O2+ 3.593e-20 3.389e-20 -19.445 -19.470 -0.025 (0) + [14C][18O]2 9.539e-21 9.545e-21 -20.021 -20.020 0.000 (0) + H[14C][18O]O[18O]- 7.229e-21 6.810e-21 -20.141 -20.167 -0.026 (0) + H[14C][18O]2O- 7.229e-21 6.810e-21 -20.141 -20.167 -0.026 (0) + H[14C]O[18O]2- 7.229e-21 6.810e-21 -20.141 -20.167 -0.026 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + CO[18O] 1.004e-05 1.005e-05 -4.998 -4.998 0.000 (0) + HCO2[18O]- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) + HC[18O]O2- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) + HCO[18O]O- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) +[18O](0) 1.356e-17 + O[18O] 1.354e-17 1.355e-17 -16.868 -16.868 0.000 (0) + [18O]2 1.351e-20 1.351e-20 -19.869 -19.869 0.000 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.48 -9.98 -1.50 [13C][18O]2 + [13C]H4(g) -120.55 -123.41 -2.86 [13C]H4 + [13C]O2(g) -3.11 -4.58 -1.47 [13C]O2 + [13C]O[18O](g) -5.49 -7.28 -1.79 [13C]O[18O] + [14C][18O]2(g) -18.55 -20.06 -1.50 [14C][18O]2 + [14C]H4(g) -130.63 -133.49 -2.86 [14C]H4 + [14C]O2(g) -13.19 -14.66 -1.47 [14C]O2 + [14C]O[18O](g) -15.57 -17.36 -1.79 [14C]O[18O] + [18O]2(g) -17.58 -19.87 -2.29 [18O]2 + C[18O]2(g) -6.51 -8.02 -1.50 C[18O]2 + Ca[13C][18O]3(s) -11.48 -3.32 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -5.63 2.08 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -3.42 4.78 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -8.31 -0.62 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.55 -13.40 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.70 -8.00 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.49 -5.30 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.39 -10.70 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -9.52 -1.36 8.16 CaC[18O]3 + CaCO2[18O](s) -3.67 4.04 7.71 CaCO2[18O] + CaCO[18O]2(s) -6.36 1.34 7.70 CaCO[18O]2 + Calcite -1.46 -9.94 -8.48 CaCO3 + CH4(g) -118.59 -121.45 -2.86 CH4 + CO2(g) -1.15 -2.62 -1.47 CO2 + CO[18O](g) -3.53 -5.32 -1.79 CO[18O] + H2(g) -35.81 -38.96 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.58 -14.47 -2.89 O2 + O[18O](g) -14.28 -17.17 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 10. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 9. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 0.00e+00 + Calcite 0.00e+00 0.00e+00 0.00e+00 + CaCO2[18O](s) 0.00e+00 0.00e+00 0.00e+00 + CaCO[18O]2(s) 0.00e+00 0.00e+00 0.00e+00 + CaC[18O]3(s) 0.00e+00 0.00e+00 0.00e+00 + Ca[13C]O3(s) 0.00e+00 0.00e+00 0.00e+00 + Ca[13C]O2[18O](s) 0.00e+00 0.00e+00 0.00e+00 + Ca[13C]O[18O]2(s) 0.00e+00 0.00e+00 0.00e+00 + Ca[13C][18O]3(s) 0.00e+00 0.00e+00 0.00e+00 + Ca[14C]O3(s) 0.00e+00 0.00e+00 0.00e+00 + Ca[14C]O2[18O](s) 0.00e+00 0.00e+00 0.00e+00 + Ca[14C]O[18O]2(s) 0.00e+00 0.00e+00 0.00e+00 + Ca[14C][18O]3(s) 0.00e+00 0.00e+00 0.00e+00 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-03 -4.9973 permil + R(13C) 1.09925e-02 -16.788 permil + R(14C) 8.28108e-13 70.424 pmc + R(18O) H2O(l) 1.99517e-03 -5.0002 permil + R(18O) OH- 1.92121e-03 -41.887 permil + R(18O) H3O+ 2.04131e-03 18.007 permil + R(18O) O2(aq) 1.99517e-03 -5.0002 permil + R(13C) CO2(aq) 1.09348e-02 -21.949 permil + R(14C) CO2(aq) 8.19422e-13 69.685 pmc + R(18O) CO2(aq) 2.07914e-03 36.873 permil + R(18O) HCO3- 1.99517e-03 -5.0002 permil + R(13C) HCO3- 1.10299e-02 -13.44 permil + R(14C) HCO3- 8.33742e-13 70.903 pmc + R(18O) CO3-2 1.99517e-03 -5.0002 permil + R(13C) CO3-2 1.10141e-02 -14.856 permil + R(14C) CO3-2 8.31350e-13 70.7 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2328e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -2.4686e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 4.904e-03 4.890e-03 + Ca 1.504e-03 1.500e-03 + [13C] 5.391e-05 5.375e-05 + [14C] 4.061e-15 4.049e-15 + [18O] 1.109e-01 1.105e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.503 Charge balance + pe = 11.530 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 4.428e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 3.009e-03 + Total CO2 (mol/kg) = 4.904e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.478e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 4 + Total H = 1.110126e+02 + Total O = 5.540714e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 3.351e-07 3.139e-07 -6.475 -6.503 -0.028 0.00 + OH- 3.415e-08 3.176e-08 -7.467 -7.498 -0.032 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -122.581 -122.581 0.000 (0) +C(4) 4.904e-03 + HCO3- 2.915e-03 2.713e-03 -2.535 -2.567 -0.031 (0) + CO2 1.921e-03 1.923e-03 -2.716 -2.716 0.000 (0) + CaHCO3+ 4.102e-05 3.825e-05 -4.387 -4.417 -0.030 (0) + CO[18O] 7.989e-06 7.997e-06 -5.097 -5.097 0.000 (0) + HCO2[18O]- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) + HC[18O]O2- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) + HCO[18O]O- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) + CaCO3 7.501e-07 7.509e-07 -6.125 -6.124 0.000 (0) + CO3-2 5.390e-07 4.046e-07 -6.268 -6.393 -0.125 (0) + CaHCO2[18O]+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0) + CaHCO[18O]O+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0) + CaHC[18O]O2+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0) + HC[18O]2O- 1.160e-08 1.080e-08 -7.935 -7.967 -0.031 (0) + HCO[18O]2- 1.160e-08 1.080e-08 -7.935 -7.967 -0.031 (0) + HC[18O]O[18O]- 1.160e-08 1.080e-08 -7.935 -7.967 -0.031 (0) + C[18O]2 8.305e-09 8.314e-09 -8.081 -8.080 0.000 (0) +Ca 1.504e-03 + Ca+2 1.462e-03 1.105e-03 -2.835 -2.957 -0.122 (0) + CaHCO3+ 4.102e-05 3.825e-05 -4.387 -4.417 -0.030 (0) + CaCO3 7.501e-07 7.509e-07 -6.125 -6.124 0.000 (0) + CaH[13C]O3+ 4.525e-07 4.219e-07 -6.344 -6.375 -0.030 (0) + CaHCO2[18O]+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0) + CaHC[18O]O2+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0) + CaHCO[18O]O+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0) + Ca[13C]O3 8.262e-09 8.270e-09 -8.083 -8.082 0.000 (0) + CaCO2[18O] 4.490e-09 4.494e-09 -8.348 -8.347 0.000 (0) +H(0) 1.220e-39 + H2 6.100e-40 6.106e-40 -39.215 -39.214 0.000 (0) +O(0) 2.234e-14 + O2 1.112e-14 1.114e-14 -13.954 -13.953 0.000 (0) + O[18O] 4.439e-17 4.443e-17 -16.353 -16.352 0.000 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -124.542 -124.542 0.000 (0) +[13C](4) 5.391e-05 + H[13C]O3- 3.215e-05 2.993e-05 -4.493 -4.524 -0.031 (0) + [13C]O2 2.101e-05 2.103e-05 -4.678 -4.677 0.000 (0) + CaH[13C]O3+ 4.525e-07 4.219e-07 -6.344 -6.375 -0.030 (0) + [13C]O[18O] 8.736e-08 8.745e-08 -7.059 -7.058 0.000 (0) + H[13C]O2[18O]- 6.415e-08 5.971e-08 -7.193 -7.224 -0.031 (0) + H[13C][18O]O2- 6.415e-08 5.971e-08 -7.193 -7.224 -0.031 (0) + H[13C]O[18O]O- 6.415e-08 5.971e-08 -7.193 -7.224 -0.031 (0) + Ca[13C]O3 8.262e-09 8.270e-09 -8.083 -8.082 0.000 (0) + [13C]O3-2 5.937e-09 4.456e-09 -8.226 -8.351 -0.125 (0) + CaH[13C]O[18O]O+ 9.027e-10 8.418e-10 -9.044 -9.075 -0.030 (0) + CaH[13C][18O]O2+ 9.027e-10 8.418e-10 -9.044 -9.075 -0.030 (0) + CaH[13C]O2[18O]+ 9.027e-10 8.418e-10 -9.044 -9.075 -0.030 (0) + H[13C]O[18O]2- 1.280e-10 1.191e-10 -9.893 -9.924 -0.031 (0) + H[13C][18O]2O- 1.280e-10 1.191e-10 -9.893 -9.924 -0.031 (0) + H[13C][18O]O[18O]- 1.280e-10 1.191e-10 -9.893 -9.924 -0.031 (0) + [13C][18O]2 9.082e-11 9.091e-11 -10.042 -10.041 0.000 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -134.668 -134.667 0.000 (0) +[14C](4) 4.061e-15 + H[14C]O3- 2.430e-15 2.262e-15 -14.614 -14.645 -0.031 (0) + [14C]O2 1.574e-15 1.576e-15 -14.803 -14.802 0.000 (0) + CaH[14C]O3+ 3.420e-17 3.189e-17 -16.466 -16.496 -0.030 (0) + [14C]O[18O] 6.547e-18 6.553e-18 -17.184 -17.184 0.000 (0) + H[14C]O[18O]O- 4.849e-18 4.513e-18 -17.314 -17.346 -0.031 (0) + H[14C]O2[18O]- 4.849e-18 4.513e-18 -17.314 -17.346 -0.031 (0) + H[14C][18O]O2- 4.849e-18 4.513e-18 -17.314 -17.346 -0.031 (0) + Ca[14C]O3 6.236e-19 6.242e-19 -18.205 -18.205 0.000 (0) + [14C]O3-2 4.481e-19 3.364e-19 -18.349 -18.473 -0.125 (0) + CaH[14C]O2[18O]+ 6.824e-20 6.363e-20 -19.166 -19.196 -0.030 (0) + CaH[14C][18O]O2+ 6.824e-20 6.363e-20 -19.166 -19.196 -0.030 (0) + CaH[14C]O[18O]O+ 6.824e-20 6.363e-20 -19.166 -19.196 -0.030 (0) + H[14C]O[18O]2- 9.674e-21 9.005e-21 -20.014 -20.046 -0.031 (0) + H[14C][18O]O[18O]- 9.674e-21 9.005e-21 -20.014 -20.046 -0.031 (0) + H[14C][18O]2O- 9.674e-21 9.005e-21 -20.014 -20.046 -0.031 (0) + [14C][18O]2 6.806e-21 6.813e-21 -20.167 -20.167 0.000 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + CO[18O] 7.989e-06 7.997e-06 -5.097 -5.097 0.000 (0) + HC[18O]O2- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) + HCO[18O]O- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) + HCO2[18O]- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) +[18O](0) 4.448e-17 + O[18O] 4.439e-17 4.443e-17 -16.353 -16.352 0.000 (0) + [18O]2 4.428e-20 4.433e-20 -19.354 -19.353 0.000 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.57 -10.08 -1.50 [13C][18O]2 + [13C]H4(g) -121.68 -124.54 -2.86 [13C]H4 + [13C]O2(g) -3.21 -4.68 -1.47 [13C]O2 + [13C]O[18O](g) -5.59 -7.38 -1.79 [13C]O[18O] + [14C][18O]2(g) -18.70 -20.20 -1.50 [14C][18O]2 + [14C]H4(g) -131.81 -134.67 -2.86 [14C]H4 + [14C]O2(g) -13.33 -14.80 -1.47 [14C]O2 + [14C]O[18O](g) -15.72 -17.50 -1.79 [14C]O[18O] + [18O]2(g) -17.06 -19.35 -2.29 [18O]2 + C[18O]2(g) -6.61 -8.12 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.89 -2.73 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -5.04 2.67 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -2.83 5.37 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -7.72 -0.03 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.01 -12.86 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.16 -7.46 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.95 -4.76 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.85 -10.16 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.93 -0.77 8.16 CaC[18O]3 + CaCO2[18O](s) -3.08 4.63 7.71 CaCO2[18O] + CaCO[18O]2(s) -5.77 1.93 7.70 CaCO[18O]2 + Calcite -0.87 -9.35 -8.48 CaCO3 + CH4(g) -119.72 -122.58 -2.86 CH4 + CO2(g) -1.25 -2.72 -1.47 CO2 + CO[18O](g) -3.63 -5.42 -1.79 CO[18O] + H2(g) -36.06 -39.21 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.06 -13.95 -2.89 O2 + O[18O](g) -13.76 -16.65 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 11. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 10. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 0.00e+00 + Calcite 0.00e+00 0.00e+00 0.00e+00 + CaCO2[18O](s) 0.00e+00 0.00e+00 0.00e+00 + CaCO[18O]2(s) 0.00e+00 0.00e+00 0.00e+00 + CaC[18O]3(s) 0.00e+00 0.00e+00 0.00e+00 + Ca[13C]O3(s) 0.00e+00 0.00e+00 0.00e+00 + Ca[13C]O2[18O](s) 0.00e+00 0.00e+00 0.00e+00 + Ca[13C]O[18O]2(s) 0.00e+00 0.00e+00 0.00e+00 + Ca[13C][18O]3(s) 0.00e+00 0.00e+00 0.00e+00 + Ca[14C]O3(s) 0.00e+00 0.00e+00 0.00e+00 + Ca[14C]O2[18O](s) 0.00e+00 0.00e+00 0.00e+00 + Ca[14C]O[18O]2(s) 0.00e+00 0.00e+00 0.00e+00 + Ca[14C][18O]3(s) 0.00e+00 0.00e+00 0.00e+00 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-03 -4.9963 permil + R(13C) 1.10119e-02 -15.056 permil + R(14C) 7.52061e-13 63.957 pmc + R(18O) H2O(l) 1.99518e-03 -4.9985 permil + R(18O) OH- 1.92121e-03 -41.886 permil + R(18O) H3O+ 2.04131e-03 18.009 permil + R(18O) O2(aq) 1.99518e-03 -4.9985 permil + R(13C) CO2(aq) 1.09420e-02 -21.306 permil + R(14C) CO2(aq) 7.42536e-13 63.147 pmc + R(18O) CO2(aq) 2.07914e-03 36.875 permil + R(18O) HCO3- 1.99518e-03 -4.9985 permil + R(13C) HCO3- 1.10372e-02 -12.791 permil + R(14C) HCO3- 7.55512e-13 64.25 pmc + R(18O) CO3-2 1.99518e-03 -4.9985 permil + R(13C) CO3-2 1.10214e-02 -14.208 permil + R(14C) CO3-2 7.53345e-13 64.066 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2734e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 1.5543e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.9482e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.400e-03 5.384e-03 + Ca 2.006e-03 2.000e-03 + [13C] 5.947e-05 5.929e-05 + [14C] 4.061e-15 4.049e-15 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.750 Charge balance + pe = 11.307 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 5.871e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.012e-03 + Total CO2 (mol/kg) = 5.400e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.536e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 4 + Total H = 1.110126e+02 + Total O = 5.540863e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.914e-07 1.778e-07 -6.718 -6.750 -0.032 0.00 + OH- 6.090e-08 5.607e-08 -7.215 -7.251 -0.036 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -122.902 -122.902 0.001 (0) +C(4) 5.400e-03 + HCO3- 3.868e-03 3.565e-03 -2.413 -2.448 -0.035 (0) + CO2 1.430e-03 1.432e-03 -2.845 -2.844 0.001 (0) + CaHCO3+ 6.931e-05 6.403e-05 -4.159 -4.194 -0.034 (0) + HCO2[18O]- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0) + HC[18O]O2- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0) + HCO[18O]O- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0) + CO[18O] 5.945e-06 5.953e-06 -5.226 -5.225 0.001 (0) + CaCO3 2.216e-06 2.219e-06 -5.654 -5.654 0.001 (0) + CO3-2 1.300e-06 9.385e-07 -5.886 -6.028 -0.142 (0) + CaHCO2[18O]+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) + CaHC[18O]O2+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) + CaHCO[18O]O+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) + HC[18O]2O- 1.540e-08 1.419e-08 -7.813 -7.848 -0.035 (0) + HCO[18O]2- 1.540e-08 1.419e-08 -7.813 -7.848 -0.035 (0) + HC[18O]O[18O]- 1.540e-08 1.419e-08 -7.813 -7.848 -0.035 (0) + CaCO2[18O] 1.326e-08 1.328e-08 -7.877 -7.877 0.001 (0) + CO2[18O]-2 7.783e-09 5.618e-09 -8.109 -8.250 -0.142 (0) + C[18O]2 6.180e-09 6.189e-09 -8.209 -8.208 0.001 (0) +Ca 2.006e-03 + Ca+2 1.933e-03 1.407e-03 -2.714 -2.852 -0.138 (0) + CaHCO3+ 6.931e-05 6.403e-05 -4.159 -4.194 -0.034 (0) + CaCO3 2.216e-06 2.219e-06 -5.654 -5.654 0.001 (0) + CaH[13C]O3+ 7.650e-07 7.067e-07 -6.116 -6.151 -0.034 (0) + CaHCO2[18O]+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) + CaHC[18O]O2+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) + CaHCO[18O]O+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) + Ca[13C]O3 2.442e-08 2.445e-08 -7.612 -7.612 0.001 (0) + CaCO2[18O] 1.326e-08 1.328e-08 -7.877 -7.877 0.001 (0) +H(0) 1.092e-39 + H2 5.458e-40 5.465e-40 -39.263 -39.262 0.001 (0) +O(0) 2.787e-14 + O2 1.388e-14 1.390e-14 -13.858 -13.857 0.001 (0) + O[18O] 5.539e-17 5.547e-17 -16.257 -16.256 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -124.863 -124.863 0.001 (0) +[13C](4) 5.947e-05 + H[13C]O3- 4.269e-05 3.935e-05 -4.370 -4.405 -0.035 (0) + [13C]O2 1.564e-05 1.566e-05 -4.806 -4.805 0.001 (0) + CaH[13C]O3+ 7.650e-07 7.067e-07 -6.116 -6.151 -0.034 (0) + H[13C]O2[18O]- 8.518e-08 7.851e-08 -7.070 -7.105 -0.035 (0) + H[13C][18O]O2- 8.518e-08 7.851e-08 -7.070 -7.105 -0.035 (0) + H[13C]O[18O]O- 8.518e-08 7.851e-08 -7.070 -7.105 -0.035 (0) + [13C]O[18O] 6.505e-08 6.514e-08 -7.187 -7.186 0.001 (0) + Ca[13C]O3 2.442e-08 2.445e-08 -7.612 -7.612 0.001 (0) + [13C]O3-2 1.433e-08 1.034e-08 -7.844 -7.985 -0.142 (0) + CaH[13C][18O]O2+ 1.526e-09 1.410e-09 -8.816 -8.851 -0.034 (0) + CaH[13C]O2[18O]+ 1.526e-09 1.410e-09 -8.816 -8.851 -0.034 (0) + CaH[13C]O[18O]O+ 1.526e-09 1.410e-09 -8.816 -8.851 -0.034 (0) + H[13C]O[18O]2- 1.699e-10 1.566e-10 -9.770 -9.805 -0.035 (0) + H[13C][18O]2O- 1.699e-10 1.566e-10 -9.770 -9.805 -0.035 (0) + H[13C][18O]O[18O]- 1.699e-10 1.566e-10 -9.770 -9.805 -0.035 (0) + Ca[13C]O2[18O] 1.462e-10 1.464e-10 -9.835 -9.835 0.001 (0) + [13C]O2[18O]-2 8.578e-11 6.191e-11 -10.067 -10.208 -0.142 (0) + [13C][18O]2 6.763e-11 6.772e-11 -10.170 -10.169 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -135.032 -135.031 0.001 (0) +[14C](4) 4.061e-15 + H[14C]O3- 2.922e-15 2.694e-15 -14.534 -14.570 -0.035 (0) + [14C]O2 1.062e-15 1.063e-15 -14.974 -14.973 0.001 (0) + CaH[14C]O3+ 5.236e-17 4.837e-17 -16.281 -16.315 -0.034 (0) + H[14C][18O]O2- 5.831e-18 5.374e-18 -17.234 -17.270 -0.035 (0) + H[14C]O[18O]O- 5.831e-18 5.374e-18 -17.234 -17.270 -0.035 (0) + H[14C]O2[18O]- 5.831e-18 5.374e-18 -17.234 -17.270 -0.035 (0) + [14C]O[18O] 4.414e-18 4.420e-18 -17.355 -17.355 0.001 (0) + Ca[14C]O3 1.669e-18 1.671e-18 -17.777 -17.777 0.001 (0) + [14C]O3-2 9.796e-19 7.070e-19 -18.009 -18.151 -0.142 (0) + CaH[14C]O2[18O]+ 1.045e-19 9.651e-20 -18.981 -19.015 -0.034 (0) + CaH[14C][18O]O2+ 1.045e-19 9.651e-20 -18.981 -19.015 -0.034 (0) + CaH[14C]O[18O]O+ 1.045e-19 9.651e-20 -18.981 -19.015 -0.034 (0) + H[14C][18O]O[18O]- 1.163e-20 1.072e-20 -19.934 -19.970 -0.035 (0) + H[14C][18O]2O- 1.163e-20 1.072e-20 -19.934 -19.970 -0.035 (0) + H[14C]O[18O]2- 1.163e-20 1.072e-20 -19.934 -19.970 -0.035 (0) + Ca[14C]O2[18O] 9.991e-21 1.000e-20 -20.000 -20.000 0.001 (0) + [14C]O2[18O]-2 5.863e-21 4.232e-21 -20.232 -20.373 -0.142 (0) + [14C][18O]2 4.589e-21 4.595e-21 -20.338 -20.338 0.001 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0) + HC[18O]O2- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0) + HCO[18O]O- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0) + CO[18O] 5.945e-06 5.953e-06 -5.226 -5.225 0.001 (0) + CaHCO2[18O]+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) + CaHCO[18O]O+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) + CaHC[18O]O2+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) +[18O](0) 5.550e-17 + O[18O] 5.539e-17 5.547e-17 -16.257 -16.256 0.001 (0) + [18O]2 5.526e-20 5.533e-20 -19.258 -19.257 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.70 -10.21 -1.50 [13C][18O]2 + [13C]H4(g) -122.00 -124.86 -2.86 [13C]H4 + [13C]O2(g) -3.34 -4.81 -1.47 [13C]O2 + [13C]O[18O](g) -5.72 -7.51 -1.79 [13C]O[18O] + [14C][18O]2(g) -18.87 -20.37 -1.50 [14C][18O]2 + [14C]H4(g) -132.17 -135.03 -2.86 [14C]H4 + [14C]O2(g) -13.50 -14.97 -1.47 [14C]O2 + [14C]O[18O](g) -15.89 -17.67 -1.79 [14C]O[18O] + [18O]2(g) -16.97 -19.26 -2.29 [18O]2 + C[18O]2(g) -6.74 -8.24 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.42 -2.26 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.57 3.14 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -2.36 5.84 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -7.25 0.44 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.58 -12.43 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.73 -7.03 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.52 -4.33 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.42 -9.73 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.46 -0.30 8.16 CaC[18O]3 + CaCO2[18O](s) -2.61 5.10 7.71 CaCO2[18O] + CaCO[18O]2(s) -5.30 2.40 7.70 CaCO[18O]2 + Calcite -0.40 -8.88 -8.48 CaCO3 + CH4(g) -120.04 -122.90 -2.86 CH4 + CO2(g) -1.38 -2.84 -1.47 CO2 + CO[18O](g) -3.76 -5.54 -1.79 CO[18O] + H2(g) -36.11 -39.26 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.96 -13.86 -2.89 O2 + O[18O](g) -13.66 -16.56 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 12. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 11. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.60e-05 + Calcite 5.50e-05 5.50e-05 9.83e-01 + CaCO2[18O](s) 3.39e-07 3.39e-07 6.05e-03 + CaCO[18O]2(s) 6.96e-10 6.96e-10 1.24e-05 + CaC[18O]3(s) 4.76e-13 4.76e-13 8.50e-09 + Ca[13C]O3(s) 6.09e-07 6.09e-07 1.09e-02 + Ca[13C]O2[18O](s) 3.75e-09 3.75e-09 6.70e-05 + Ca[13C]O[18O]2(s) 7.70e-12 7.70e-12 1.37e-07 + Ca[13C][18O]3(s) 5.27e-15 5.27e-15 9.41e-11 + Ca[14C]O3(s) 3.82e-17 3.82e-17 6.82e-13 + Ca[14C]O2[18O](s) 2.35e-19 2.35e-19 4.20e-15 + Ca[14C]O[18O]2(s) 4.82e-22 4.82e-22 8.62e-18 + Ca[14C][18O]3(s) 3.30e-25 3.29e-25 5.90e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-03 -4.9955 permil + R(13C) 1.10276e-02 -13.647 permil + R(14C) 6.88762e-13 58.574 pmc + R(18O) H2O(l) 1.99518e-03 -4.997 permil + R(18O) OH- 1.92121e-03 -41.884 permil + R(18O) H3O+ 2.04132e-03 18.011 permil + R(18O) O2(aq) 1.99518e-03 -4.997 permil + R(13C) CO2(aq) 1.09487e-02 -20.706 permil + R(14C) CO2(aq) 6.78931e-13 57.738 pmc + R(18O) CO2(aq) 2.07915e-03 36.877 permil + R(18O) HCO3- 1.99518e-03 -4.997 permil + R(13C) HCO3- 1.10440e-02 -12.187 permil + R(14C) HCO3- 6.90796e-13 58.747 pmc + R(18O) CO3-2 1.99518e-03 -4.997 permil + R(13C) CO3-2 1.10281e-02 -13.604 permil + R(14C) CO3-2 6.88815e-13 58.578 pmc + R(18O) Calcite 2.05262e-03 23.649 permil + R(13C) Calcite 1.10658e-02 -10.23 permil + R(14C) Calcite 6.93535e-13 58.98 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2432e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7832e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.841e-03 5.824e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.441e-05 6.422e-05 + [14C] 4.023e-15 4.011e-15 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 10.973 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.841e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.536e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 42 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -122.293 -122.292 0.001 (0) +C(4) 5.841e-03 + HCO3- 4.704e-03 4.304e-03 -2.328 -2.366 -0.039 (0) + CO2 9.959e-04 9.976e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.802e-06 1.963e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.097e-06 1.006e-06 -5.960 -5.997 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.023e-08 6.033e-08 -7.220 -7.219 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 1.696e-39 + H2 8.482e-40 8.496e-40 -39.072 -39.071 0.001 (0) +O(0) 1.153e-14 + O2 5.743e-15 5.752e-15 -14.241 -14.240 0.001 (0) + O[18O] 2.292e-17 2.295e-17 -16.640 -16.639 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -124.254 -124.253 0.001 (0) +[13C](4) 6.441e-05 + H[13C]O3- 5.195e-05 4.753e-05 -4.284 -4.323 -0.039 (0) + [13C]O2 1.090e-05 1.092e-05 -4.962 -4.962 0.001 (0) + CaH[13C]O3+ 1.097e-06 1.006e-06 -5.960 -5.997 -0.037 (0) + H[13C][18O]O2- 1.037e-07 9.483e-08 -6.984 -7.023 -0.039 (0) + H[13C]O[18O]O- 1.037e-07 9.483e-08 -6.984 -7.023 -0.039 (0) + H[13C]O2[18O]- 1.037e-07 9.483e-08 -6.984 -7.023 -0.039 (0) + Ca[13C]O3 6.023e-08 6.033e-08 -7.220 -7.219 0.001 (0) + [13C]O[18O] 4.534e-08 4.542e-08 -7.343 -7.343 0.001 (0) + [13C]O3-2 3.090e-08 2.164e-08 -7.510 -7.665 -0.155 (0) + CaH[13C][18O]O2+ 2.189e-09 2.008e-09 -8.660 -8.697 -0.037 (0) + CaH[13C]O2[18O]+ 2.189e-09 2.008e-09 -8.660 -8.697 -0.037 (0) + CaH[13C]O[18O]O+ 2.189e-09 2.008e-09 -8.660 -8.697 -0.037 (0) + Ca[13C]O2[18O] 3.605e-10 3.611e-10 -9.443 -9.442 0.001 (0) + H[13C][18O]O[18O]- 2.068e-10 1.892e-10 -9.684 -9.723 -0.039 (0) + H[13C][18O]2O- 2.068e-10 1.892e-10 -9.684 -9.723 -0.039 (0) + H[13C]O[18O]2- 2.068e-10 1.892e-10 -9.684 -9.723 -0.039 (0) + [13C]O2[18O]-2 1.849e-10 1.295e-10 -9.733 -9.888 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -134.461 -134.460 0.001 (0) +[14C](4) 4.023e-15 + H[14C]O3- 3.250e-15 2.973e-15 -14.488 -14.527 -0.039 (0) + [14C]O2 6.762e-16 6.773e-16 -15.170 -15.169 0.001 (0) + CaH[14C]O3+ 6.862e-17 6.295e-17 -16.164 -16.201 -0.037 (0) + H[14C][18O]O2- 6.483e-18 5.931e-18 -17.188 -17.227 -0.039 (0) + H[14C]O[18O]O- 6.483e-18 5.931e-18 -17.188 -17.227 -0.039 (0) + H[14C]O2[18O]- 6.483e-18 5.931e-18 -17.188 -17.227 -0.039 (0) + Ca[14C]O3 3.762e-18 3.768e-18 -17.425 -17.424 0.001 (0) + [14C]O[18O] 2.812e-18 2.816e-18 -17.551 -17.550 0.001 (0) + [14C]O3-2 1.930e-18 1.352e-18 -17.715 -17.869 -0.155 (0) + CaH[14C]O2[18O]+ 1.369e-19 1.256e-19 -18.864 -18.901 -0.037 (0) + CaH[14C][18O]O2+ 1.369e-19 1.256e-19 -18.864 -18.901 -0.037 (0) + CaH[14C]O[18O]O+ 1.369e-19 1.256e-19 -18.864 -18.901 -0.037 (0) + Ca[14C]O2[18O] 2.252e-20 2.255e-20 -19.648 -19.647 0.001 (0) + H[14C]O[18O]2- 1.294e-20 1.183e-20 -19.888 -19.927 -0.039 (0) + H[14C][18O]2O- 1.294e-20 1.183e-20 -19.888 -19.927 -0.039 (0) + H[14C][18O]O[18O]- 1.294e-20 1.183e-20 -19.888 -19.927 -0.039 (0) + [14C]O2[18O]-2 1.155e-20 8.092e-21 -19.937 -20.092 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.296e-17 + O[18O] 2.292e-17 2.295e-17 -16.640 -16.639 0.001 (0) + [18O]2 2.286e-20 2.290e-20 -19.641 -19.640 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -121.39 -124.25 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.07 -20.57 -1.50 [14C][18O]2 + [14C]H4(g) -131.60 -134.46 -2.86 [14C]H4 + [14C]O2(g) -13.70 -15.17 -1.47 [14C]O2 + [14C]O[18O](g) -16.08 -17.87 -1.79 [14C]O[18O] + [18O]2(g) -17.35 -19.64 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.23 -12.07 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.38 -6.67 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.17 -3.97 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.06 -9.37 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -119.43 -122.29 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -35.92 -39.07 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.35 -14.24 -2.89 O2 + O[18O](g) -14.05 -16.94 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 13. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 12. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.44e-06 5.44e-06 1.09e-02 + Ca[13C]O2[18O](s) 3.35e-08 3.35e-08 6.70e-05 + Ca[13C]O[18O]2(s) 6.88e-11 6.88e-11 1.38e-07 + Ca[13C][18O]3(s) 4.71e-14 4.71e-14 9.42e-11 + Ca[14C]O3(s) 3.14e-16 3.14e-16 6.28e-13 + Ca[14C]O2[18O](s) 1.93e-18 1.93e-18 3.87e-15 + Ca[14C]O[18O]2(s) 3.97e-21 3.97e-21 7.94e-18 + Ca[14C][18O]3(s) 2.72e-24 2.71e-24 5.43e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-03 -4.9954 permil + R(13C) 1.10384e-02 -12.685 permil + R(14C) 6.34513e-13 53.96 pmc + R(18O) H2O(l) 1.99518e-03 -4.9969 permil + R(18O) OH- 1.92121e-03 -41.884 permil + R(18O) H3O+ 2.04132e-03 18.011 permil + R(13C) CO2(aq) 1.09594e-02 -19.751 permil + R(14C) CO2(aq) 6.25457e-13 53.19 pmc + R(18O) CO2(aq) 2.07915e-03 36.877 permil + R(18O) HCO3- 1.99518e-03 -4.9969 permil + R(13C) HCO3- 1.10547e-02 -11.223 permil + R(14C) HCO3- 6.36387e-13 54.12 pmc + R(18O) CO3-2 1.99518e-03 -4.9969 permil + R(13C) CO3-2 1.10389e-02 -12.642 permil + R(14C) CO3-2 6.34562e-13 53.964 pmc + R(13C) CH4(aq) 1.09594e-02 -19.751 permil + R(14C) CH4(aq) 6.25457e-13 53.19 pmc + R(18O) Calcite 2.05262e-03 23.649 permil + R(13C) Calcite 1.10766e-02 -9.2642 permil + R(14C) Calcite 6.38911e-13 54.334 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7287e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 7.5495e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -2.5535e-12 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.841e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.447e-05 6.428e-05 + [14C] 3.706e-15 3.695e-15 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.137 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.841e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.536e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 33 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 3.874e-26 + CH4 3.874e-26 3.881e-26 -25.412 -25.411 0.001 (0) +C(4) 5.841e-03 + HCO3- 4.704e-03 4.304e-03 -2.328 -2.366 -0.039 (0) + CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.963e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.098e-06 1.007e-06 -5.959 -5.997 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.028e-08 6.038e-08 -7.220 -7.219 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 2.817e-15 + H2 1.409e-15 1.411e-15 -14.851 -14.851 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -62.681 -62.681 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -65.080 -65.080 0.001 (0) +[13C](-4) 4.246e-28 + [13C]H4 4.246e-28 4.253e-28 -27.372 -27.371 0.001 (0) +[13C](4) 6.447e-05 + H[13C]O3- 5.200e-05 4.757e-05 -4.284 -4.323 -0.039 (0) + [13C]O2 1.091e-05 1.093e-05 -4.962 -4.961 0.001 (0) + CaH[13C]O3+ 1.098e-06 1.007e-06 -5.959 -5.997 -0.037 (0) + H[13C]O[18O]O- 1.038e-07 9.492e-08 -6.984 -7.023 -0.039 (0) + H[13C]O2[18O]- 1.038e-07 9.492e-08 -6.984 -7.023 -0.039 (0) + H[13C][18O]O2- 1.038e-07 9.492e-08 -6.984 -7.023 -0.039 (0) + Ca[13C]O3 6.028e-08 6.038e-08 -7.220 -7.219 0.001 (0) + [13C]O[18O] 4.539e-08 4.546e-08 -7.343 -7.342 0.001 (0) + [13C]O3-2 3.093e-08 2.166e-08 -7.510 -7.664 -0.155 (0) + CaH[13C]O2[18O]+ 2.191e-09 2.010e-09 -8.659 -8.697 -0.037 (0) + CaH[13C]O[18O]O+ 2.191e-09 2.010e-09 -8.659 -8.697 -0.037 (0) + CaH[13C][18O]O2+ 2.191e-09 2.010e-09 -8.659 -8.697 -0.037 (0) + Ca[13C]O2[18O] 3.608e-10 3.614e-10 -9.443 -9.442 0.001 (0) + H[13C][18O]O[18O]- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039 (0) + H[13C][18O]2O- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039 (0) + H[13C]O[18O]2- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039 (0) + [13C]O2[18O]-2 1.851e-10 1.297e-10 -9.733 -9.887 -0.155 (0) +[14C](-4) 2.423e-38 + [14C]H4 2.423e-38 2.427e-38 -37.616 -37.615 0.001 (0) +[14C](4) 3.706e-15 + H[14C]O3- 2.994e-15 2.739e-15 -14.524 -14.562 -0.039 (0) + [14C]O2 6.229e-16 6.239e-16 -15.206 -15.205 0.001 (0) + CaH[14C]O3+ 6.321e-17 5.799e-17 -16.199 -16.237 -0.037 (0) + H[14C][18O]O2- 5.973e-18 5.464e-18 -17.224 -17.262 -0.039 (0) + H[14C]O[18O]O- 5.973e-18 5.464e-18 -17.224 -17.262 -0.039 (0) + H[14C]O2[18O]- 5.973e-18 5.464e-18 -17.224 -17.262 -0.039 (0) + Ca[14C]O3 3.465e-18 3.471e-18 -17.460 -17.460 0.001 (0) + [14C]O[18O] 2.590e-18 2.594e-18 -17.587 -17.586 0.001 (0) + [14C]O3-2 1.778e-18 1.245e-18 -17.750 -17.905 -0.155 (0) + CaH[14C]O2[18O]+ 1.261e-19 1.157e-19 -18.899 -18.937 -0.037 (0) + CaH[14C][18O]O2+ 1.261e-19 1.157e-19 -18.899 -18.937 -0.037 (0) + CaH[14C]O[18O]O+ 1.261e-19 1.157e-19 -18.899 -18.937 -0.037 (0) + Ca[14C]O2[18O] 2.074e-20 2.078e-20 -19.683 -19.682 0.001 (0) + H[14C][18O]2O- 1.192e-20 1.090e-20 -19.924 -19.962 -0.039 (0) + H[14C][18O]O[18O]- 1.192e-20 1.090e-20 -19.924 -19.962 -0.039 (0) + H[14C]O[18O]2- 1.192e-20 1.090e-20 -19.924 -19.962 -0.039 (0) + [14C]O2[18O]-2 1.064e-20 7.454e-21 -19.973 -20.128 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -65.080 -65.080 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -68.081 -68.081 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -24.51 -27.37 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.10 -20.60 -1.50 [14C][18O]2 + [14C]H4(g) -34.75 -37.61 -2.86 [14C]H4 + [14C]O2(g) -13.74 -15.20 -1.47 [14C]O2 + [14C]O[18O](g) -16.12 -17.90 -1.79 [14C]O[18O] + [18O]2(g) -65.79 -68.08 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.27 -12.11 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.41 -6.71 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.20 -4.01 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.10 -9.41 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -22.55 -25.41 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -11.70 -14.85 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -59.79 -62.68 -2.89 O2 + O[18O](g) -62.49 -65.38 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 14. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 13. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.45e-06 5.45e-06 1.09e-02 + Ca[13C]O2[18O](s) 3.36e-08 3.36e-08 6.71e-05 + Ca[13C]O[18O]2(s) 6.89e-11 6.89e-11 1.38e-07 + Ca[13C][18O]3(s) 4.71e-14 4.71e-14 9.42e-11 + Ca[14C]O3(s) 2.89e-16 2.89e-16 5.79e-13 + Ca[14C]O2[18O](s) 1.78e-18 1.78e-18 3.56e-15 + Ca[14C]O[18O]2(s) 3.66e-21 3.66e-21 7.31e-18 + Ca[14C][18O]3(s) 2.50e-24 2.50e-24 5.00e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-03 -4.9952 permil + R(13C) 1.10483e-02 -11.798 permil + R(14C) 5.84537e-13 49.71 pmc + R(18O) H2O(l) 1.99518e-03 -4.9968 permil + R(18O) OH- 1.92121e-03 -41.884 permil + R(18O) H3O+ 2.04132e-03 18.011 permil + R(13C) CO2(aq) 1.09692e-02 -18.87 permil + R(14C) CO2(aq) 5.76194e-13 49.001 pmc + R(18O) CO2(aq) 2.07915e-03 36.877 permil + R(18O) HCO3- 1.99518e-03 -4.9968 permil + R(13C) HCO3- 1.10647e-02 -10.334 permil + R(14C) HCO3- 5.86263e-13 49.857 pmc + R(18O) CO3-2 1.99518e-03 -4.9968 permil + R(13C) CO3-2 1.10488e-02 -11.755 permil + R(14C) CO3-2 5.84582e-13 49.714 pmc + R(13C) CH4(aq) 1.09692e-02 -18.87 permil + R(14C) CH4(aq) 5.76194e-13 49.001 pmc + R(18O) Calcite 2.05262e-03 23.649 permil + R(13C) Calcite 1.10866e-02 -8.3742 permil + R(14C) Calcite 5.88588e-13 50.055 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -6.5503e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5479e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -9.2149e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -9.1038e-12 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.453e-05 6.434e-05 + [14C] 3.414e-15 3.404e-15 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.731 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.536e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 17 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 2.176e-21 + CH4 2.176e-21 2.180e-21 -20.662 -20.662 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.304e-03 -2.328 -2.366 -0.039 (0) + CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.963e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.099e-06 1.008e-06 -5.959 -5.996 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.034e-08 6.044e-08 -7.219 -7.219 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 4.337e-14 + H2 2.168e-14 2.172e-14 -13.664 -13.663 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.056 -65.055 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.455 -67.454 0.001 (0) +[13C](-4) 2.387e-23 + [13C]H4 2.387e-23 2.391e-23 -22.622 -22.621 0.001 (0) +[13C](4) 6.453e-05 + H[13C]O3- 5.205e-05 4.762e-05 -4.284 -4.322 -0.039 (0) + [13C]O2 1.092e-05 1.094e-05 -4.962 -4.961 0.001 (0) + CaH[13C]O3+ 1.099e-06 1.008e-06 -5.959 -5.996 -0.037 (0) + H[13C]O2[18O]- 1.038e-07 9.500e-08 -6.984 -7.022 -0.039 (0) + H[13C][18O]O2- 1.038e-07 9.500e-08 -6.984 -7.022 -0.039 (0) + H[13C]O[18O]O- 1.038e-07 9.500e-08 -6.984 -7.022 -0.039 (0) + Ca[13C]O3 6.034e-08 6.044e-08 -7.219 -7.219 0.001 (0) + [13C]O[18O] 4.543e-08 4.550e-08 -7.343 -7.342 0.001 (0) + [13C]O3-2 3.095e-08 2.168e-08 -7.509 -7.664 -0.155 (0) + CaH[13C]O[18O]O+ 2.193e-09 2.012e-09 -8.659 -8.696 -0.037 (0) + CaH[13C][18O]O2+ 2.193e-09 2.012e-09 -8.659 -8.696 -0.037 (0) + CaH[13C]O2[18O]+ 2.193e-09 2.012e-09 -8.659 -8.696 -0.037 (0) + Ca[13C]O2[18O] 3.612e-10 3.618e-10 -9.442 -9.442 0.001 (0) + H[13C][18O]O[18O]- 2.072e-10 1.896e-10 -9.684 -9.722 -0.039 (0) + H[13C][18O]2O- 2.072e-10 1.896e-10 -9.684 -9.722 -0.039 (0) + H[13C]O[18O]2- 2.072e-10 1.896e-10 -9.684 -9.722 -0.039 (0) + [13C]O2[18O]-2 1.853e-10 1.298e-10 -9.732 -9.887 -0.155 (0) +[14C](-4) 1.254e-33 + [14C]H4 1.254e-33 1.256e-33 -32.902 -32.901 0.001 (0) +[14C](4) 3.414e-15 + H[14C]O3- 2.758e-15 2.523e-15 -14.559 -14.598 -0.039 (0) + [14C]O2 5.738e-16 5.748e-16 -15.241 -15.241 0.001 (0) + CaH[14C]O3+ 5.823e-17 5.342e-17 -16.235 -16.272 -0.037 (0) + H[14C][18O]O2- 5.502e-18 5.034e-18 -17.259 -17.298 -0.039 (0) + H[14C]O[18O]O- 5.502e-18 5.034e-18 -17.259 -17.298 -0.039 (0) + H[14C]O2[18O]- 5.502e-18 5.034e-18 -17.259 -17.298 -0.039 (0) + Ca[14C]O3 3.192e-18 3.198e-18 -17.496 -17.495 0.001 (0) + [14C]O[18O] 2.386e-18 2.390e-18 -17.622 -17.622 0.001 (0) + [14C]O3-2 1.638e-18 1.147e-18 -17.786 -17.940 -0.155 (0) + CaH[14C]O2[18O]+ 1.162e-19 1.066e-19 -18.935 -18.972 -0.037 (0) + CaH[14C][18O]O2+ 1.162e-19 1.066e-19 -18.935 -18.972 -0.037 (0) + CaH[14C]O[18O]O+ 1.162e-19 1.066e-19 -18.935 -18.972 -0.037 (0) + Ca[14C]O2[18O] 1.911e-20 1.914e-20 -19.719 -19.718 0.001 (0) + H[14C][18O]O[18O]- 1.098e-20 1.004e-20 -19.959 -19.998 -0.039 (0) + H[14C]O[18O]2- 1.098e-20 1.004e-20 -19.959 -19.998 -0.039 (0) + H[14C][18O]2O- 1.098e-20 1.004e-20 -19.959 -19.998 -0.039 (0) + [14C]O2[18O]-2 9.802e-21 6.867e-21 -20.009 -20.163 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -67.455 -67.454 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.456 -70.455 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -19.76 -22.62 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.14 -20.64 -1.50 [14C][18O]2 + [14C]H4(g) -30.04 -32.90 -2.86 [14C]H4 + [14C]O2(g) -13.77 -15.24 -1.47 [14C]O2 + [14C]O[18O](g) -16.15 -17.94 -1.79 [14C]O[18O] + [18O]2(g) -68.17 -70.46 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.30 -12.15 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.45 -6.75 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.24 -4.05 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.14 -9.45 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -17.80 -20.66 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.51 -13.66 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -62.16 -65.06 -2.89 O2 + O[18O](g) -64.86 -67.76 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 15. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 14. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.45e-06 5.45e-06 1.09e-02 + Ca[13C]O2[18O](s) 3.36e-08 3.36e-08 6.72e-05 + Ca[13C]O[18O]2(s) 6.89e-11 6.89e-11 1.38e-07 + Ca[13C][18O]3(s) 4.72e-14 4.72e-14 9.43e-11 + Ca[14C]O3(s) 2.66e-16 2.66e-16 5.33e-13 + Ca[14C]O2[18O](s) 1.64e-18 1.64e-18 3.28e-15 + Ca[14C]O[18O]2(s) 3.37e-21 3.37e-21 6.74e-18 + Ca[14C][18O]3(s) 2.30e-24 2.30e-24 4.61e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-03 -4.9951 permil + R(13C) 1.10574e-02 -10.981 permil + R(14C) 5.38496e-13 45.795 pmc + R(18O) H2O(l) 1.99518e-03 -4.9966 permil + R(18O) OH- 1.92121e-03 -41.884 permil + R(18O) H3O+ 2.04132e-03 18.011 permil + R(13C) CO2(aq) 1.09783e-02 -18.059 permil + R(14C) CO2(aq) 5.30811e-13 45.141 pmc + R(18O) CO2(aq) 2.07915e-03 36.877 permil + R(18O) HCO3- 1.99518e-03 -4.9966 permil + R(13C) HCO3- 1.10738e-02 -9.5159 permil + R(14C) HCO3- 5.40087e-13 45.93 pmc + R(18O) CO3-2 1.99518e-03 -4.9966 permil + R(13C) CO3-2 1.10579e-02 -10.937 permil + R(14C) CO3-2 5.38538e-13 45.798 pmc + R(13C) CH4(aq) 1.09783e-02 -18.059 permil + R(14C) CH4(aq) 5.30811e-13 45.141 pmc + R(18O) Calcite 2.05262e-03 23.65 permil + R(13C) Calcite 1.10957e-02 -7.554 permil + R(14C) Calcite 5.42228e-13 46.112 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.1102e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.727e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 3.1086e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -9.992e-13 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.458e-05 6.439e-05 + [14C] 3.145e-15 3.136e-15 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.925 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.536e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 22 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 7.782e-20 + CH4 7.782e-20 7.795e-20 -19.109 -19.108 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.963e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.100e-06 1.009e-06 -5.959 -5.996 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.039e-08 6.049e-08 -7.219 -7.218 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 1.061e-13 + H2 5.303e-14 5.311e-14 -13.275 -13.275 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.833 -65.832 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.232 -68.231 0.001 (0) +[13C](-4) 8.544e-22 + [13C]H4 8.544e-22 8.558e-22 -21.068 -21.068 0.001 (0) +[13C](4) 6.458e-05 + H[13C]O3- 5.209e-05 4.766e-05 -4.283 -4.322 -0.039 (0) + [13C]O2 1.093e-05 1.095e-05 -4.961 -4.961 0.001 (0) + CaH[13C]O3+ 1.100e-06 1.009e-06 -5.959 -5.996 -0.037 (0) + H[13C][18O]O2- 1.039e-07 9.508e-08 -6.983 -7.022 -0.039 (0) + H[13C]O[18O]O- 1.039e-07 9.508e-08 -6.983 -7.022 -0.039 (0) + H[13C]O2[18O]- 1.039e-07 9.508e-08 -6.983 -7.022 -0.039 (0) + Ca[13C]O3 6.039e-08 6.049e-08 -7.219 -7.218 0.001 (0) + [13C]O[18O] 4.546e-08 4.554e-08 -7.342 -7.342 0.001 (0) + [13C]O3-2 3.098e-08 2.170e-08 -7.509 -7.664 -0.155 (0) + CaH[13C][18O]O2+ 2.195e-09 2.013e-09 -8.659 -8.696 -0.037 (0) + CaH[13C]O2[18O]+ 2.195e-09 2.013e-09 -8.659 -8.696 -0.037 (0) + CaH[13C]O[18O]O+ 2.195e-09 2.013e-09 -8.659 -8.696 -0.037 (0) + Ca[13C]O2[18O] 3.615e-10 3.620e-10 -9.442 -9.441 0.001 (0) + H[13C][18O]O[18O]- 2.074e-10 1.897e-10 -9.683 -9.722 -0.039 (0) + H[13C][18O]2O- 2.074e-10 1.897e-10 -9.683 -9.722 -0.039 (0) + H[13C]O[18O]2- 2.074e-10 1.897e-10 -9.683 -9.722 -0.039 (0) + [13C]O2[18O]-2 1.854e-10 1.299e-10 -9.732 -9.886 -0.155 (0) +[14C](-4) 4.131e-32 + [14C]H4 4.131e-32 4.138e-32 -31.384 -31.383 0.001 (0) +[14C](4) 3.145e-15 + H[14C]O3- 2.541e-15 2.324e-15 -14.595 -14.634 -0.039 (0) + [14C]O2 5.286e-16 5.295e-16 -15.277 -15.276 0.001 (0) + CaH[14C]O3+ 5.365e-17 4.921e-17 -16.270 -16.308 -0.037 (0) + H[14C][18O]O2- 5.069e-18 4.637e-18 -17.295 -17.334 -0.039 (0) + H[14C]O[18O]O- 5.069e-18 4.637e-18 -17.295 -17.334 -0.039 (0) + H[14C]O2[18O]- 5.069e-18 4.637e-18 -17.295 -17.334 -0.039 (0) + Ca[14C]O3 2.941e-18 2.946e-18 -17.532 -17.531 0.001 (0) + [14C]O[18O] 2.198e-18 2.202e-18 -17.658 -17.657 0.001 (0) + [14C]O3-2 1.509e-18 1.057e-18 -17.821 -17.976 -0.155 (0) + CaH[14C]O2[18O]+ 1.070e-19 9.819e-20 -18.970 -19.008 -0.037 (0) + CaH[14C][18O]O2+ 1.070e-19 9.819e-20 -18.970 -19.008 -0.037 (0) + CaH[14C]O[18O]O+ 1.070e-19 9.819e-20 -18.970 -19.008 -0.037 (0) + Ca[14C]O2[18O] 1.760e-20 1.763e-20 -19.754 -19.754 0.001 (0) + H[14C]O[18O]2- 1.011e-20 9.252e-21 -19.995 -20.034 -0.039 (0) + H[14C][18O]2O- 1.011e-20 9.252e-21 -19.995 -20.034 -0.039 (0) + H[14C][18O]O[18O]- 1.011e-20 9.252e-21 -19.995 -20.034 -0.039 (0) + [14C]O2[18O]-2 9.030e-21 6.326e-21 -20.044 -20.199 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.232 -68.231 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.233 -71.232 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -18.21 -21.07 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.17 -20.68 -1.50 [14C][18O]2 + [14C]H4(g) -28.52 -31.38 -2.86 [14C]H4 + [14C]O2(g) -13.81 -15.28 -1.47 [14C]O2 + [14C]O[18O](g) -16.19 -17.98 -1.79 [14C]O[18O] + [18O]2(g) -68.94 -71.23 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.34 -12.18 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.48 -6.78 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.27 -4.08 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.17 -9.48 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -16.25 -19.11 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.12 -13.27 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -62.94 -65.83 -2.89 O2 + O[18O](g) -65.64 -68.53 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 16. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 15. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.46e-06 5.46e-06 1.09e-02 + Ca[13C]O2[18O](s) 3.36e-08 3.36e-08 6.72e-05 + Ca[13C]O[18O]2(s) 6.90e-11 6.90e-11 1.38e-07 + Ca[13C][18O]3(s) 4.72e-14 4.72e-14 9.44e-11 + Ca[14C]O3(s) 2.46e-16 2.46e-16 4.91e-13 + Ca[14C]O2[18O](s) 1.51e-18 1.51e-18 3.02e-15 + Ca[14C]O[18O]2(s) 3.10e-21 3.10e-21 6.21e-18 + Ca[14C][18O]3(s) 2.12e-24 2.12e-24 4.25e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-03 -4.995 permil + R(13C) 1.10659e-02 -10.227 permil + R(14C) 4.96082e-13 42.188 pmc + R(18O) H2O(l) 1.99518e-03 -4.9965 permil + R(18O) OH- 1.92121e-03 -41.884 permil + R(18O) H3O+ 2.04132e-03 18.011 permil + R(13C) CO2(aq) 1.09867e-02 -17.311 permil + R(14C) CO2(aq) 4.89002e-13 41.586 pmc + R(18O) CO2(aq) 2.07915e-03 36.877 permil + R(18O) HCO3- 1.99518e-03 -4.9965 permil + R(13C) HCO3- 1.10822e-02 -8.7616 permil + R(14C) HCO3- 4.97547e-13 42.312 pmc + R(18O) CO3-2 1.99518e-03 -4.9965 permil + R(13C) CO3-2 1.10663e-02 -10.184 permil + R(14C) CO3-2 4.96120e-13 42.191 pmc + R(13C) CH4(aq) 1.09867e-02 -17.311 permil + R(14C) CH4(aq) 4.89002e-13 41.586 pmc + R(18O) Calcite 2.05262e-03 23.65 permil + R(13C) Calcite 1.11042e-02 -6.7983 permil + R(14C) Calcite 4.99520e-13 42.48 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -7.6605e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5715e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.0769e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -6.6613e-12 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.463e-05 6.444e-05 + [14C] 2.897e-15 2.889e-15 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.912 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.536e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 25 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 6.101e-20 + CH4 6.101e-20 6.111e-20 -19.215 -19.214 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.963e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.101e-06 1.010e-06 -5.958 -5.996 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.043e-08 6.053e-08 -7.219 -7.218 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 9.979e-14 + H2 4.990e-14 4.998e-14 -13.302 -13.301 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.780 -65.779 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.179 -68.178 0.001 (0) +[13C](-4) 6.703e-22 + [13C]H4 6.703e-22 6.714e-22 -21.174 -21.173 0.001 (0) +[13C](4) 6.463e-05 + H[13C]O3- 5.213e-05 4.769e-05 -4.283 -4.322 -0.039 (0) + [13C]O2 1.094e-05 1.096e-05 -4.961 -4.960 0.001 (0) + CaH[13C]O3+ 1.101e-06 1.010e-06 -5.958 -5.996 -0.037 (0) + H[13C]O[18O]O- 1.040e-07 9.515e-08 -6.983 -7.022 -0.039 (0) + H[13C]O2[18O]- 1.040e-07 9.515e-08 -6.983 -7.022 -0.039 (0) + H[13C][18O]O2- 1.040e-07 9.515e-08 -6.983 -7.022 -0.039 (0) + Ca[13C]O3 6.043e-08 6.053e-08 -7.219 -7.218 0.001 (0) + [13C]O[18O] 4.550e-08 4.557e-08 -7.342 -7.341 0.001 (0) + [13C]O3-2 3.100e-08 2.172e-08 -7.509 -7.663 -0.155 (0) + CaH[13C]O2[18O]+ 2.196e-09 2.015e-09 -8.658 -8.696 -0.037 (0) + CaH[13C]O[18O]O+ 2.196e-09 2.015e-09 -8.658 -8.696 -0.037 (0) + CaH[13C][18O]O2+ 2.196e-09 2.015e-09 -8.658 -8.696 -0.037 (0) + Ca[13C]O2[18O] 3.617e-10 3.623e-10 -9.442 -9.441 0.001 (0) + H[13C][18O]O[18O]- 2.075e-10 1.898e-10 -9.683 -9.722 -0.039 (0) + H[13C][18O]2O- 2.075e-10 1.898e-10 -9.683 -9.722 -0.039 (0) + H[13C]O[18O]2- 2.075e-10 1.898e-10 -9.683 -9.722 -0.039 (0) + [13C]O2[18O]-2 1.856e-10 1.300e-10 -9.732 -9.886 -0.155 (0) +[14C](-4) 2.983e-32 + [14C]H4 2.983e-32 2.988e-32 -31.525 -31.525 0.001 (0) +[14C](4) 2.897e-15 + H[14C]O3- 2.340e-15 2.141e-15 -14.631 -14.669 -0.039 (0) + [14C]O2 4.870e-16 4.878e-16 -15.312 -15.312 0.001 (0) + CaH[14C]O3+ 4.942e-17 4.534e-17 -16.306 -16.344 -0.037 (0) + H[14C][18O]O2- 4.670e-18 4.272e-18 -17.331 -17.369 -0.039 (0) + H[14C]O[18O]O- 4.670e-18 4.272e-18 -17.331 -17.369 -0.039 (0) + H[14C]O2[18O]- 4.670e-18 4.272e-18 -17.331 -17.369 -0.039 (0) + Ca[14C]O3 2.709e-18 2.714e-18 -17.567 -17.566 0.001 (0) + [14C]O[18O] 2.025e-18 2.028e-18 -17.694 -17.693 0.001 (0) + [14C]O3-2 1.390e-18 9.736e-19 -17.857 -18.012 -0.155 (0) + CaH[14C]O2[18O]+ 9.861e-20 9.045e-20 -19.006 -19.044 -0.037 (0) + CaH[14C][18O]O2+ 9.861e-20 9.045e-20 -19.006 -19.044 -0.037 (0) + CaH[14C]O[18O]O+ 9.861e-20 9.045e-20 -19.006 -19.044 -0.037 (0) + Ca[14C]O2[18O] 1.622e-20 1.624e-20 -19.790 -19.789 0.001 (0) + H[14C][18O]2O- 9.317e-21 8.523e-21 -20.031 -20.069 -0.039 (0) + H[14C][18O]O[18O]- 9.317e-21 8.523e-21 -20.031 -20.069 -0.039 (0) + H[14C]O[18O]2- 9.317e-21 8.523e-21 -20.031 -20.069 -0.039 (0) + [14C]O2[18O]-2 8.319e-21 5.828e-21 -20.080 -20.234 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.179 -68.178 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.180 -71.179 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -18.31 -21.17 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.21 -20.71 -1.50 [14C][18O]2 + [14C]H4(g) -28.66 -31.52 -2.86 [14C]H4 + [14C]O2(g) -13.84 -15.31 -1.47 [14C]O2 + [14C]O[18O](g) -16.22 -18.01 -1.79 [14C]O[18O] + [18O]2(g) -68.89 -71.18 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.37 -12.22 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.52 -6.82 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.31 -4.12 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.21 -9.52 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -16.35 -19.21 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.15 -13.30 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -62.89 -65.78 -2.89 O2 + O[18O](g) -65.59 -68.48 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 17. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 16. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.46e-06 5.46e-06 1.09e-02 + Ca[13C]O2[18O](s) 3.36e-08 3.36e-08 6.73e-05 + Ca[13C]O[18O]2(s) 6.90e-11 6.90e-11 1.38e-07 + Ca[13C][18O]3(s) 4.72e-14 4.72e-14 9.45e-11 + Ca[14C]O3(s) 2.26e-16 2.26e-16 4.52e-13 + Ca[14C]O2[18O](s) 1.39e-18 1.39e-18 2.79e-15 + Ca[14C]O[18O]2(s) 2.86e-21 2.86e-21 5.72e-18 + Ca[14C][18O]3(s) 1.96e-24 1.95e-24 3.91e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-03 -4.9948 permil + R(13C) 1.10736e-02 -9.5335 permil + R(14C) 4.57008e-13 38.865 pmc + R(18O) H2O(l) 1.99518e-03 -4.9963 permil + R(18O) OH- 1.92122e-03 -41.883 permil + R(18O) H3O+ 2.04132e-03 18.011 permil + R(13C) CO2(aq) 1.09944e-02 -16.622 permil + R(14C) CO2(aq) 4.50485e-13 38.31 pmc + R(18O) CO2(aq) 2.07915e-03 36.877 permil + R(18O) HCO3- 1.99518e-03 -4.9963 permil + R(13C) HCO3- 1.10900e-02 -8.0665 permil + R(14C) HCO3- 4.58358e-13 38.98 pmc + R(18O) CO3-2 1.99518e-03 -4.9963 permil + R(13C) CO3-2 1.10741e-02 -9.4901 permil + R(14C) CO3-2 4.57043e-13 38.868 pmc + R(13C) CH4(aq) 1.09944e-02 -16.622 permil + R(14C) CH4(aq) 4.50485e-13 38.31 pmc + R(18O) Calcite 2.05262e-03 23.65 permil + R(13C) Calcite 1.11120e-02 -6.1019 permil + R(14C) Calcite 4.60175e-13 39.134 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7213e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 0 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -8.3267e-12 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.467e-05 6.448e-05 + [14C] 2.669e-15 2.661e-15 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.900 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.536e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 20 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 4.909e-20 + CH4 4.909e-20 4.917e-20 -19.309 -19.308 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.963e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.102e-06 1.011e-06 -5.958 -5.995 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.048e-08 6.057e-08 -7.218 -7.218 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 9.451e-14 + H2 4.726e-14 4.733e-14 -13.326 -13.325 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.733 -65.732 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.132 -68.131 0.001 (0) +[13C](-4) 5.397e-22 + [13C]H4 5.397e-22 5.406e-22 -21.268 -21.267 0.001 (0) +[13C](4) 6.467e-05 + H[13C]O3- 5.217e-05 4.772e-05 -4.283 -4.321 -0.039 (0) + [13C]O2 1.095e-05 1.097e-05 -4.961 -4.960 0.001 (0) + CaH[13C]O3+ 1.102e-06 1.011e-06 -5.958 -5.995 -0.037 (0) + H[13C]O2[18O]- 1.041e-07 9.522e-08 -6.983 -7.021 -0.039 (0) + H[13C][18O]O2- 1.041e-07 9.522e-08 -6.983 -7.021 -0.039 (0) + H[13C]O[18O]O- 1.041e-07 9.522e-08 -6.983 -7.021 -0.039 (0) + Ca[13C]O3 6.048e-08 6.057e-08 -7.218 -7.218 0.001 (0) + [13C]O[18O] 4.553e-08 4.560e-08 -7.342 -7.341 0.001 (0) + [13C]O3-2 3.102e-08 2.173e-08 -7.508 -7.663 -0.155 (0) + CaH[13C]O[18O]O+ 2.198e-09 2.016e-09 -8.658 -8.695 -0.037 (0) + CaH[13C][18O]O2+ 2.198e-09 2.016e-09 -8.658 -8.695 -0.037 (0) + CaH[13C]O2[18O]+ 2.198e-09 2.016e-09 -8.658 -8.695 -0.037 (0) + Ca[13C]O2[18O] 3.620e-10 3.626e-10 -9.441 -9.441 0.001 (0) + H[13C][18O]O[18O]- 2.077e-10 1.900e-10 -9.683 -9.721 -0.039 (0) + H[13C][18O]2O- 2.077e-10 1.900e-10 -9.683 -9.721 -0.039 (0) + H[13C]O[18O]2- 2.077e-10 1.900e-10 -9.683 -9.721 -0.039 (0) + [13C]O2[18O]-2 1.857e-10 1.301e-10 -9.731 -9.886 -0.155 (0) +[14C](-4) 2.211e-32 + [14C]H4 2.211e-32 2.215e-32 -31.655 -31.655 0.001 (0) +[14C](4) 2.669e-15 + H[14C]O3- 2.156e-15 1.972e-15 -14.666 -14.705 -0.039 (0) + [14C]O2 4.486e-16 4.494e-16 -15.348 -15.347 0.001 (0) + CaH[14C]O3+ 4.553e-17 4.176e-17 -16.342 -16.379 -0.037 (0) + H[14C][18O]O2- 4.302e-18 3.935e-18 -17.366 -17.405 -0.039 (0) + H[14C]O[18O]O- 4.302e-18 3.935e-18 -17.366 -17.405 -0.039 (0) + H[14C]O2[18O]- 4.302e-18 3.935e-18 -17.366 -17.405 -0.039 (0) + Ca[14C]O3 2.496e-18 2.500e-18 -17.603 -17.602 0.001 (0) + [14C]O[18O] 1.866e-18 1.869e-18 -17.729 -17.728 0.001 (0) + [14C]O3-2 1.280e-18 8.969e-19 -17.893 -18.047 -0.155 (0) + CaH[14C]O2[18O]+ 9.084e-20 8.333e-20 -19.042 -19.079 -0.037 (0) + CaH[14C][18O]O2+ 9.084e-20 8.333e-20 -19.042 -19.079 -0.037 (0) + CaH[14C]O[18O]O+ 9.084e-20 8.333e-20 -19.042 -19.079 -0.037 (0) + Ca[14C]O2[18O] 1.494e-20 1.496e-20 -19.826 -19.825 0.001 (0) + H[14C][18O]O[18O]- 8.583e-21 7.852e-21 -20.066 -20.105 -0.039 (0) + H[14C]O[18O]2- 8.583e-21 7.852e-21 -20.066 -20.105 -0.039 (0) + H[14C][18O]2O- 8.583e-21 7.852e-21 -20.066 -20.105 -0.039 (0) + [14C]O2[18O]-2 7.664e-21 5.369e-21 -20.116 -20.270 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.132 -68.131 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.133 -71.132 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -18.41 -21.27 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.24 -20.75 -1.50 [14C][18O]2 + [14C]H4(g) -28.79 -31.65 -2.86 [14C]H4 + [14C]O2(g) -13.88 -15.35 -1.47 [14C]O2 + [14C]O[18O](g) -16.26 -18.05 -1.79 [14C]O[18O] + [18O]2(g) -68.84 -71.13 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.41 -12.25 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.56 -6.85 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.34 -4.15 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.24 -9.55 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -16.45 -19.31 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.17 -13.32 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -62.84 -65.73 -2.89 O2 + O[18O](g) -65.54 -68.43 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 18. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 17. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.46e-06 5.46e-06 1.09e-02 + Ca[13C]O2[18O](s) 3.37e-08 3.37e-08 6.73e-05 + Ca[13C]O[18O]2(s) 6.91e-11 6.91e-11 1.38e-07 + Ca[13C][18O]3(s) 4.73e-14 4.73e-14 9.45e-11 + Ca[14C]O3(s) 2.08e-16 2.08e-16 4.17e-13 + Ca[14C]O2[18O](s) 1.28e-18 1.28e-18 2.57e-15 + Ca[14C]O[18O]2(s) 2.63e-21 2.63e-21 5.27e-18 + Ca[14C][18O]3(s) 1.80e-24 1.80e-24 3.60e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-03 -4.9947 permil + R(13C) 1.10808e-02 -8.8939 permil + R(14C) 4.21011e-13 35.804 pmc + R(18O) H2O(l) 1.99518e-03 -4.9962 permil + R(18O) OH- 1.92122e-03 -41.883 permil + R(18O) H3O+ 2.04132e-03 18.012 permil + R(13C) CO2(aq) 1.10015e-02 -15.987 permil + R(14C) CO2(aq) 4.15002e-13 35.293 pmc + R(18O) CO2(aq) 2.07915e-03 36.878 permil + R(18O) HCO3- 1.99518e-03 -4.9962 permil + R(13C) HCO3- 1.10972e-02 -7.4261 permil + R(14C) HCO3- 4.22255e-13 35.909 pmc + R(18O) CO3-2 1.99518e-03 -4.9962 permil + R(13C) CO3-2 1.10812e-02 -8.8505 permil + R(14C) CO3-2 4.21044e-13 35.806 pmc + R(13C) CH4(aq) 1.10015e-02 -15.987 permil + R(14C) CH4(aq) 4.15002e-13 35.293 pmc + R(18O) Calcite 2.05262e-03 23.65 permil + R(13C) Calcite 1.11192e-02 -5.4601 permil + R(14C) Calcite 4.23929e-13 36.052 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7578e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -8.2157e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.2212e-11 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.471e-05 6.453e-05 + [14C] 2.459e-15 2.452e-15 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.801 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.545e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 17 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 7.891e-21 + CH4 7.891e-21 7.904e-21 -20.103 -20.102 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.102e-06 1.011e-06 -5.958 -5.995 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.051e-08 6.061e-08 -7.218 -7.217 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 5.985e-14 + H2 2.992e-14 2.997e-14 -13.524 -13.523 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.336 -65.335 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.735 -67.734 0.001 (0) +[13C](-4) 8.681e-23 + [13C]H4 8.681e-23 8.696e-23 -22.061 -22.061 0.001 (0) +[13C](4) 6.471e-05 + H[13C]O3- 5.220e-05 4.776e-05 -4.282 -4.321 -0.039 (0) + [13C]O2 1.096e-05 1.097e-05 -4.960 -4.960 0.001 (0) + CaH[13C]O3+ 1.102e-06 1.011e-06 -5.958 -5.995 -0.037 (0) + H[13C][18O]O2- 1.041e-07 9.528e-08 -6.982 -7.021 -0.039 (0) + H[13C]O[18O]O- 1.041e-07 9.528e-08 -6.982 -7.021 -0.039 (0) + H[13C]O2[18O]- 1.041e-07 9.528e-08 -6.982 -7.021 -0.039 (0) + Ca[13C]O3 6.051e-08 6.061e-08 -7.218 -7.217 0.001 (0) + [13C]O[18O] 4.556e-08 4.563e-08 -7.341 -7.341 0.001 (0) + [13C]O3-2 3.104e-08 2.175e-08 -7.508 -7.663 -0.155 (0) + CaH[13C][18O]O2+ 2.199e-09 2.017e-09 -8.658 -8.695 -0.037 (0) + CaH[13C]O2[18O]+ 2.199e-09 2.017e-09 -8.658 -8.695 -0.037 (0) + CaH[13C]O[18O]O+ 2.199e-09 2.017e-09 -8.658 -8.695 -0.037 (0) + Ca[13C]O2[18O] 3.622e-10 3.628e-10 -9.441 -9.440 0.001 (0) + H[13C][18O]O[18O]- 2.078e-10 1.901e-10 -9.682 -9.721 -0.039 (0) + H[13C][18O]2O- 2.078e-10 1.901e-10 -9.682 -9.721 -0.039 (0) + H[13C]O[18O]2- 2.078e-10 1.901e-10 -9.682 -9.721 -0.039 (0) + [13C]O2[18O]-2 1.858e-10 1.302e-10 -9.731 -9.886 -0.155 (0) +[14C](-4) 3.275e-33 + [14C]H4 3.275e-33 3.280e-33 -32.485 -32.484 0.001 (0) +[14C](4) 2.459e-15 + H[14C]O3- 1.986e-15 1.817e-15 -14.702 -14.741 -0.039 (0) + [14C]O2 4.133e-16 4.140e-16 -15.384 -15.383 0.001 (0) + CaH[14C]O3+ 4.194e-17 3.847e-17 -16.377 -16.415 -0.037 (0) + H[14C][18O]O2- 3.963e-18 3.625e-18 -17.402 -17.441 -0.039 (0) + H[14C]O[18O]O- 3.963e-18 3.625e-18 -17.402 -17.441 -0.039 (0) + H[14C]O2[18O]- 3.963e-18 3.625e-18 -17.402 -17.441 -0.039 (0) + Ca[14C]O3 2.299e-18 2.303e-18 -17.638 -17.638 0.001 (0) + [14C]O[18O] 1.719e-18 1.721e-18 -17.765 -17.764 0.001 (0) + [14C]O3-2 1.179e-18 8.263e-19 -17.928 -18.083 -0.155 (0) + CaH[14C]O2[18O]+ 8.368e-20 7.676e-20 -19.077 -19.115 -0.037 (0) + CaH[14C][18O]O2+ 8.368e-20 7.676e-20 -19.077 -19.115 -0.037 (0) + CaH[14C]O[18O]O+ 8.368e-20 7.676e-20 -19.077 -19.115 -0.037 (0) + Ca[14C]O2[18O] 1.376e-20 1.379e-20 -19.861 -19.861 0.001 (0) + H[14C]O[18O]2- 7.907e-21 7.233e-21 -20.102 -20.141 -0.039 (0) + H[14C][18O]2O- 7.907e-21 7.233e-21 -20.102 -20.141 -0.039 (0) + H[14C][18O]O[18O]- 7.907e-21 7.233e-21 -20.102 -20.141 -0.039 (0) + [14C]O2[18O]-2 7.060e-21 4.946e-21 -20.151 -20.306 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -67.735 -67.734 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.736 -70.735 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -19.20 -22.06 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.28 -20.78 -1.50 [14C][18O]2 + [14C]H4(g) -29.62 -32.48 -2.86 [14C]H4 + [14C]O2(g) -13.91 -15.38 -1.47 [14C]O2 + [14C]O[18O](g) -16.30 -18.08 -1.79 [14C]O[18O] + [18O]2(g) -68.44 -70.74 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.44 -12.29 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.59 -6.89 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.38 -4.19 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.28 -9.59 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -17.24 -20.10 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.37 -13.52 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -62.44 -65.34 -2.89 O2 + O[18O](g) -65.14 -68.04 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 19. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 18. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.47e-06 5.47e-06 1.09e-02 + Ca[13C]O2[18O](s) 3.37e-08 3.37e-08 6.73e-05 + Ca[13C]O[18O]2(s) 6.91e-11 6.91e-11 1.38e-07 + Ca[13C][18O]3(s) 4.73e-14 4.73e-14 9.46e-11 + Ca[14C]O3(s) 1.92e-16 1.92e-16 3.84e-13 + Ca[14C]O2[18O](s) 1.18e-18 1.18e-18 2.36e-15 + Ca[14C]O[18O]2(s) 2.43e-21 2.43e-21 4.85e-18 + Ca[14C][18O]3(s) 1.66e-24 1.66e-24 3.32e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-03 -4.9946 permil + R(13C) 1.10874e-02 -8.3046 permil + R(14C) 3.87850e-13 32.984 pmc + R(18O) H2O(l) 1.99518e-03 -4.9961 permil + R(18O) OH- 1.92122e-03 -41.883 permil + R(18O) H3O+ 2.04132e-03 18.012 permil + R(13C) CO2(aq) 1.10080e-02 -15.402 permil + R(14C) CO2(aq) 3.82314e-13 32.513 pmc + R(18O) CO2(aq) 2.07915e-03 36.878 permil + R(18O) HCO3- 1.99518e-03 -4.9961 permil + R(13C) HCO3- 1.11038e-02 -6.8359 permil + R(14C) HCO3- 3.88995e-13 33.081 pmc + R(18O) CO3-2 1.99518e-03 -4.9961 permil + R(13C) CO3-2 1.10878e-02 -8.2611 permil + R(14C) CO3-2 3.87880e-13 32.986 pmc + R(13C) CH4(aq) 1.10080e-02 -15.402 permil + R(14C) CH4(aq) 3.82314e-13 32.513 pmc + R(18O) Calcite 2.05262e-03 23.65 permil + R(13C) Calcite 1.11258e-02 -4.8688 permil + R(14C) Calcite 3.90538e-13 33.212 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7076e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.7764e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.2434e-11 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.475e-05 6.456e-05 + [14C] 2.265e-15 2.259e-15 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.797 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.545e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 26 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 7.265e-21 + CH4 7.265e-21 7.276e-21 -20.139 -20.138 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.103e-06 1.012e-06 -5.957 -5.995 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.055e-08 6.065e-08 -7.218 -7.217 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 5.862e-14 + H2 2.931e-14 2.936e-14 -13.533 -13.532 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.318 -65.317 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.717 -67.716 0.001 (0) +[13C](-4) 7.997e-23 + [13C]H4 7.997e-23 8.010e-23 -22.097 -22.096 0.001 (0) +[13C](4) 6.475e-05 + H[13C]O3- 5.223e-05 4.778e-05 -4.282 -4.321 -0.039 (0) + [13C]O2 1.096e-05 1.098e-05 -4.960 -4.959 0.001 (0) + CaH[13C]O3+ 1.103e-06 1.012e-06 -5.957 -5.995 -0.037 (0) + H[13C]O[18O]O- 1.042e-07 9.534e-08 -6.982 -7.021 -0.039 (0) + H[13C]O2[18O]- 1.042e-07 9.534e-08 -6.982 -7.021 -0.039 (0) + H[13C][18O]O2- 1.042e-07 9.534e-08 -6.982 -7.021 -0.039 (0) + Ca[13C]O3 6.055e-08 6.065e-08 -7.218 -7.217 0.001 (0) + [13C]O[18O] 4.559e-08 4.566e-08 -7.341 -7.340 0.001 (0) + [13C]O3-2 3.106e-08 2.176e-08 -7.508 -7.662 -0.155 (0) + CaH[13C]O2[18O]+ 2.201e-09 2.019e-09 -8.657 -8.695 -0.037 (0) + CaH[13C]O[18O]O+ 2.201e-09 2.019e-09 -8.657 -8.695 -0.037 (0) + CaH[13C][18O]O2+ 2.201e-09 2.019e-09 -8.657 -8.695 -0.037 (0) + Ca[13C]O2[18O] 3.624e-10 3.630e-10 -9.441 -9.440 0.001 (0) + H[13C][18O]O[18O]- 2.079e-10 1.902e-10 -9.682 -9.721 -0.039 (0) + H[13C][18O]2O- 2.079e-10 1.902e-10 -9.682 -9.721 -0.039 (0) + H[13C]O[18O]2- 2.079e-10 1.902e-10 -9.682 -9.721 -0.039 (0) + [13C]O2[18O]-2 1.859e-10 1.302e-10 -9.731 -9.885 -0.155 (0) +[14C](-4) 2.777e-33 + [14C]H4 2.777e-33 2.782e-33 -32.556 -32.556 0.001 (0) +[14C](4) 2.265e-15 + H[14C]O3- 1.830e-15 1.674e-15 -14.738 -14.776 -0.039 (0) + [14C]O2 3.807e-16 3.814e-16 -15.419 -15.419 0.001 (0) + CaH[14C]O3+ 3.864e-17 3.544e-17 -16.413 -16.450 -0.037 (0) + H[14C][18O]O2- 3.651e-18 3.340e-18 -17.438 -17.476 -0.039 (0) + H[14C]O[18O]O- 3.651e-18 3.340e-18 -17.438 -17.476 -0.039 (0) + H[14C]O2[18O]- 3.651e-18 3.340e-18 -17.438 -17.476 -0.039 (0) + Ca[14C]O3 2.118e-18 2.122e-18 -17.674 -17.673 0.001 (0) + [14C]O[18O] 1.583e-18 1.586e-18 -17.800 -17.800 0.001 (0) + [14C]O3-2 1.087e-18 7.612e-19 -17.964 -18.118 -0.155 (0) + CaH[14C]O2[18O]+ 7.709e-20 7.072e-20 -19.113 -19.150 -0.037 (0) + CaH[14C][18O]O2+ 7.709e-20 7.072e-20 -19.113 -19.150 -0.037 (0) + CaH[14C]O[18O]O+ 7.709e-20 7.072e-20 -19.113 -19.150 -0.037 (0) + Ca[14C]O2[18O] 1.268e-20 1.270e-20 -19.897 -19.896 0.001 (0) + H[14C][18O]2O- 7.284e-21 6.664e-21 -20.138 -20.176 -0.039 (0) + H[14C][18O]O[18O]- 7.284e-21 6.664e-21 -20.138 -20.176 -0.039 (0) + H[14C]O[18O]2- 7.284e-21 6.664e-21 -20.138 -20.176 -0.039 (0) + [14C]O2[18O]-2 6.504e-21 4.556e-21 -20.187 -20.341 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -67.717 -67.716 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.718 -70.717 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -19.24 -22.10 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.32 -20.82 -1.50 [14C][18O]2 + [14C]H4(g) -29.70 -32.56 -2.86 [14C]H4 + [14C]O2(g) -13.95 -15.42 -1.47 [14C]O2 + [14C]O[18O](g) -16.33 -18.12 -1.79 [14C]O[18O] + [18O]2(g) -68.43 -70.72 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.48 -12.32 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.63 -6.92 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.42 -4.22 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.31 -9.62 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -17.28 -20.14 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.38 -13.53 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -62.42 -65.32 -2.89 O2 + O[18O](g) -65.12 -68.02 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 20. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 19. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.47e-06 5.47e-06 1.09e-02 + Ca[13C]O2[18O](s) 3.37e-08 3.37e-08 6.74e-05 + Ca[13C]O[18O]2(s) 6.92e-11 6.92e-11 1.38e-07 + Ca[13C][18O]3(s) 4.73e-14 4.73e-14 9.46e-11 + Ca[14C]O3(s) 1.77e-16 1.77e-16 3.54e-13 + Ca[14C]O2[18O](s) 1.09e-18 1.09e-18 2.18e-15 + Ca[14C]O[18O]2(s) 2.23e-21 2.23e-21 4.47e-18 + Ca[14C][18O]3(s) 1.53e-24 1.53e-24 3.06e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9944 permil + R(13C) 1.10934e-02 -7.7616 permil + R(14C) 3.57300e-13 30.386 pmc + R(18O) H2O(l) 1.99518e-03 -4.9959 permil + R(18O) OH- 1.92122e-03 -41.883 permil + R(18O) H3O+ 2.04132e-03 18.012 permil + R(13C) CO2(aq) 1.10140e-02 -14.863 permil + R(14C) CO2(aq) 3.52201e-13 29.952 pmc + R(18O) CO2(aq) 2.07915e-03 36.878 permil + R(18O) HCO3- 1.99518e-03 -4.9959 permil + R(13C) HCO3- 1.11099e-02 -6.292 permil + R(14C) HCO3- 3.58355e-13 30.475 pmc + R(18O) CO3-2 1.99518e-03 -4.9959 permil + R(13C) CO3-2 1.10939e-02 -7.7181 permil + R(14C) CO3-2 3.57328e-13 30.388 pmc + R(13C) CH4(aq) 1.10140e-02 -14.863 permil + R(14C) CH4(aq) 3.52201e-13 29.952 pmc + R(18O) Calcite 2.05262e-03 23.65 permil + R(13C) Calcite 1.11319e-02 -4.3238 permil + R(14C) Calcite 3.59776e-13 30.596 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7324e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 4.885e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 2.8866e-12 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.479e-05 6.460e-05 + [14C] 2.087e-15 2.081e-15 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.829 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.545e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 34 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 1.311e-20 + CH4 1.311e-20 1.313e-20 -19.882 -19.882 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.104e-06 1.012e-06 -5.957 -5.995 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.058e-08 6.068e-08 -7.218 -7.217 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 6.795e-14 + H2 3.397e-14 3.403e-14 -13.469 -13.468 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.446 -65.445 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.845 -67.844 0.001 (0) +[13C](-4) 1.444e-22 + [13C]H4 1.444e-22 1.446e-22 -21.840 -21.840 0.001 (0) +[13C](4) 6.479e-05 + H[13C]O3- 5.226e-05 4.781e-05 -4.282 -4.320 -0.039 (0) + [13C]O2 1.097e-05 1.099e-05 -4.960 -4.959 0.001 (0) + CaH[13C]O3+ 1.104e-06 1.012e-06 -5.957 -5.995 -0.037 (0) + H[13C]O2[18O]- 1.043e-07 9.539e-08 -6.982 -7.021 -0.039 (0) + H[13C][18O]O2- 1.043e-07 9.539e-08 -6.982 -7.021 -0.039 (0) + H[13C]O[18O]O- 1.043e-07 9.539e-08 -6.982 -7.021 -0.039 (0) + Ca[13C]O3 6.058e-08 6.068e-08 -7.218 -7.217 0.001 (0) + [13C]O[18O] 4.561e-08 4.568e-08 -7.341 -7.340 0.001 (0) + [13C]O3-2 3.108e-08 2.177e-08 -7.508 -7.662 -0.155 (0) + CaH[13C]O[18O]O+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037 (0) + CaH[13C][18O]O2+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037 (0) + CaH[13C]O2[18O]+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037 (0) + Ca[13C]O2[18O] 3.626e-10 3.632e-10 -9.441 -9.440 0.001 (0) + H[13C][18O]O[18O]- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) + H[13C][18O]2O- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) + H[13C]O[18O]2- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) + [13C]O2[18O]-2 1.860e-10 1.303e-10 -9.730 -9.885 -0.155 (0) +[14C](-4) 4.618e-33 + [14C]H4 4.618e-33 4.625e-33 -32.336 -32.335 0.001 (0) +[14C](4) 2.087e-15 + H[14C]O3- 1.686e-15 1.542e-15 -14.773 -14.812 -0.039 (0) + [14C]O2 3.507e-16 3.513e-16 -15.455 -15.454 0.001 (0) + CaH[14C]O3+ 3.559e-17 3.265e-17 -16.449 -16.486 -0.037 (0) + H[14C][18O]O2- 3.363e-18 3.077e-18 -17.473 -17.512 -0.039 (0) + H[14C]O[18O]O- 3.363e-18 3.077e-18 -17.473 -17.512 -0.039 (0) + H[14C]O2[18O]- 3.363e-18 3.077e-18 -17.473 -17.512 -0.039 (0) + Ca[14C]O3 1.951e-18 1.955e-18 -17.710 -17.709 0.001 (0) + [14C]O[18O] 1.458e-18 1.461e-18 -17.836 -17.835 0.001 (0) + [14C]O3-2 1.001e-18 7.012e-19 -18.000 -18.154 -0.155 (0) + CaH[14C]O2[18O]+ 7.102e-20 6.515e-20 -19.149 -19.186 -0.037 (0) + CaH[14C][18O]O2+ 7.102e-20 6.515e-20 -19.149 -19.186 -0.037 (0) + CaH[14C]O[18O]O+ 7.102e-20 6.515e-20 -19.149 -19.186 -0.037 (0) + Ca[14C]O2[18O] 1.168e-20 1.170e-20 -19.933 -19.932 0.001 (0) + H[14C][18O]O[18O]- 6.710e-21 6.139e-21 -20.173 -20.212 -0.039 (0) + H[14C]O[18O]2- 6.710e-21 6.139e-21 -20.173 -20.212 -0.039 (0) + H[14C][18O]2O- 6.710e-21 6.139e-21 -20.173 -20.212 -0.039 (0) + [14C]O2[18O]-2 5.991e-21 4.197e-21 -20.222 -20.377 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -67.845 -67.844 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.846 -70.845 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -18.98 -21.84 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.35 -20.85 -1.50 [14C][18O]2 + [14C]H4(g) -29.47 -32.33 -2.86 [14C]H4 + [14C]O2(g) -13.99 -15.45 -1.47 [14C]O2 + [14C]O[18O](g) -16.37 -18.15 -1.79 [14C]O[18O] + [18O]2(g) -68.56 -70.85 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.51 -12.36 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.66 -6.96 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.45 -4.26 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.35 -9.66 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -17.02 -19.88 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.32 -13.47 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -62.55 -65.45 -2.89 O2 + O[18O](g) -65.25 -68.15 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 21. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 20. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.47e-06 5.47e-06 1.09e-02 + Ca[13C]O2[18O](s) 3.37e-08 3.37e-08 6.74e-05 + Ca[13C]O[18O]2(s) 6.92e-11 6.92e-11 1.38e-07 + Ca[13C][18O]3(s) 4.73e-14 4.73e-14 9.47e-11 + Ca[14C]O3(s) 1.63e-16 1.63e-16 3.26e-13 + Ca[14C]O2[18O](s) 1.00e-18 1.00e-18 2.01e-15 + Ca[14C]O[18O]2(s) 2.06e-21 2.06e-21 4.12e-18 + Ca[14C][18O]3(s) 1.41e-24 1.41e-24 2.82e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9943 permil + R(13C) 1.10990e-02 -7.2611 permil + R(14C) 3.29157e-13 27.992 pmc + R(18O) H2O(l) 1.99518e-03 -4.9958 permil + R(18O) OH- 1.92122e-03 -41.883 permil + R(18O) H3O+ 2.04132e-03 18.012 permil + R(13C) CO2(aq) 1.10196e-02 -14.366 permil + R(14C) CO2(aq) 3.24459e-13 27.593 pmc + R(18O) CO2(aq) 2.07915e-03 36.878 permil + R(18O) HCO3- 1.99518e-03 -4.9958 permil + R(13C) HCO3- 1.11155e-02 -5.7908 permil + R(14C) HCO3- 3.30129e-13 28.075 pmc + R(18O) CO3-2 1.99518e-03 -4.9958 permil + R(13C) CO3-2 1.10995e-02 -7.2176 permil + R(14C) CO3-2 3.29182e-13 27.994 pmc + R(13C) CH4(aq) 1.10196e-02 -14.366 permil + R(14C) CH4(aq) 3.24459e-13 27.593 pmc + R(18O) Calcite 2.05262e-03 23.65 permil + R(13C) Calcite 1.11375e-02 -3.8217 permil + R(14C) Calcite 3.31438e-13 28.186 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6765e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 5.5511e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.1102e-11 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.482e-05 6.463e-05 + [14C] 1.922e-15 1.917e-15 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.872 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.545e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 31 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 2.899e-20 + CH4 2.899e-20 2.903e-20 -19.538 -19.537 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.104e-06 1.013e-06 -5.957 -5.994 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.061e-08 6.071e-08 -7.217 -7.217 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 8.285e-14 + H2 4.143e-14 4.149e-14 -13.383 -13.382 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.618 -65.618 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.017 -68.017 0.001 (0) +[13C](-4) 3.194e-22 + [13C]H4 3.194e-22 3.199e-22 -21.496 -21.495 0.001 (0) +[13C](4) 6.482e-05 + H[13C]O3- 5.228e-05 4.783e-05 -4.282 -4.320 -0.039 (0) + [13C]O2 1.097e-05 1.099e-05 -4.960 -4.959 0.001 (0) + CaH[13C]O3+ 1.104e-06 1.013e-06 -5.957 -5.994 -0.037 (0) + H[13C][18O]O2- 1.043e-07 9.544e-08 -6.982 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.043e-07 9.544e-08 -6.982 -7.020 -0.039 (0) + H[13C]O2[18O]- 1.043e-07 9.544e-08 -6.982 -7.020 -0.039 (0) + Ca[13C]O3 6.061e-08 6.071e-08 -7.217 -7.217 0.001 (0) + [13C]O[18O] 4.563e-08 4.571e-08 -7.341 -7.340 0.001 (0) + [13C]O3-2 3.109e-08 2.178e-08 -7.507 -7.662 -0.155 (0) + CaH[13C][18O]O2+ 2.203e-09 2.021e-09 -8.657 -8.694 -0.037 (0) + CaH[13C]O2[18O]+ 2.203e-09 2.021e-09 -8.657 -8.694 -0.037 (0) + CaH[13C]O[18O]O+ 2.203e-09 2.021e-09 -8.657 -8.694 -0.037 (0) + Ca[13C]O2[18O] 3.628e-10 3.634e-10 -9.440 -9.440 0.001 (0) + H[13C][18O]O[18O]- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) + H[13C][18O]2O- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) + [13C]O2[18O]-2 1.861e-10 1.304e-10 -9.730 -9.885 -0.155 (0) +[14C](-4) 9.405e-33 + [14C]H4 9.405e-33 9.421e-33 -32.027 -32.026 0.001 (0) +[14C](4) 1.922e-15 + H[14C]O3- 1.553e-15 1.421e-15 -14.809 -14.848 -0.039 (0) + [14C]O2 3.231e-16 3.236e-16 -15.491 -15.490 0.001 (0) + CaH[14C]O3+ 3.279e-17 3.008e-17 -16.484 -16.522 -0.037 (0) + H[14C][18O]O2- 3.098e-18 2.834e-18 -17.509 -17.548 -0.039 (0) + H[14C]O[18O]O- 3.098e-18 2.834e-18 -17.509 -17.548 -0.039 (0) + H[14C]O2[18O]- 3.098e-18 2.834e-18 -17.509 -17.548 -0.039 (0) + Ca[14C]O3 1.798e-18 1.801e-18 -17.745 -17.745 0.001 (0) + [14C]O[18O] 1.344e-18 1.346e-18 -17.872 -17.871 0.001 (0) + [14C]O3-2 9.221e-19 6.460e-19 -18.035 -18.190 -0.155 (0) + CaH[14C]O2[18O]+ 6.542e-20 6.002e-20 -19.184 -19.222 -0.037 (0) + CaH[14C][18O]O2+ 6.542e-20 6.002e-20 -19.184 -19.222 -0.037 (0) + CaH[14C]O[18O]O+ 6.542e-20 6.002e-20 -19.184 -19.222 -0.037 (0) + Ca[14C]O2[18O] 1.076e-20 1.078e-20 -19.968 -19.967 0.001 (0) + H[14C]O[18O]2- 6.181e-21 5.655e-21 -20.209 -20.248 -0.039 (0) + H[14C][18O]2O- 6.181e-21 5.655e-21 -20.209 -20.248 -0.039 (0) + H[14C][18O]O[18O]- 6.181e-21 5.655e-21 -20.209 -20.248 -0.039 (0) + [14C]O2[18O]-2 5.520e-21 3.867e-21 -20.258 -20.413 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.017 -68.017 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.018 -71.018 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -18.63 -21.49 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.39 -20.89 -1.50 [14C][18O]2 + [14C]H4(g) -29.17 -32.03 -2.86 [14C]H4 + [14C]O2(g) -14.02 -15.49 -1.47 [14C]O2 + [14C]O[18O](g) -16.40 -18.19 -1.79 [14C]O[18O] + [18O]2(g) -68.73 -71.02 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.55 -12.40 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.70 -7.00 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.49 -4.30 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.39 -9.70 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -16.68 -19.54 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.23 -13.38 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -62.73 -65.62 -2.89 O2 + O[18O](g) -65.43 -68.32 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 22. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 21. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.48e-06 5.48e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.37e-08 3.37e-08 6.74e-05 + Ca[13C]O[18O]2(s) 6.92e-11 6.92e-11 1.38e-07 + Ca[13C][18O]3(s) 4.74e-14 4.74e-14 9.47e-11 + Ca[14C]O3(s) 1.50e-16 1.50e-16 3.00e-13 + Ca[14C]O2[18O](s) 9.24e-19 9.24e-19 1.85e-15 + Ca[14C]O[18O]2(s) 1.90e-21 1.90e-21 3.79e-18 + Ca[14C][18O]3(s) 1.30e-24 1.30e-24 2.60e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9941 permil + R(13C) 1.11042e-02 -6.8 permil + R(14C) 3.03230e-13 25.787 pmc + R(18O) H2O(l) 1.99518e-03 -4.9957 permil + R(18O) OH- 1.92122e-03 -41.883 permil + R(18O) H3O+ 2.04132e-03 18.012 permil + R(13C) CO2(aq) 1.10247e-02 -13.908 permil + R(14C) CO2(aq) 2.98902e-13 25.419 pmc + R(18O) CO2(aq) 2.07915e-03 36.878 permil + R(18O) HCO3- 1.99518e-03 -4.9957 permil + R(13C) HCO3- 1.11206e-02 -5.329 permil + R(14C) HCO3- 3.04125e-13 25.863 pmc + R(18O) CO3-2 1.99518e-03 -4.9957 permil + R(13C) CO3-2 1.11047e-02 -6.7565 permil + R(14C) CO3-2 3.03253e-13 25.789 pmc + R(13C) CH4(aq) 1.10247e-02 -13.908 permil + R(14C) CH4(aq) 2.98902e-13 25.419 pmc + R(18O) Calcite 2.05262e-03 23.651 permil + R(13C) Calcite 1.11426e-02 -3.3589 permil + R(14C) Calcite 3.05331e-13 25.966 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5091e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 1.3989e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 6.2172e-12 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.485e-05 6.466e-05 + [14C] 1.771e-15 1.766e-15 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.797 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.554e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 18 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 7.351e-21 + CH4 7.351e-21 7.363e-21 -20.134 -20.133 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.105e-06 1.013e-06 -5.957 -5.994 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.064e-08 6.074e-08 -7.217 -7.217 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 5.880e-14 + H2 2.940e-14 2.945e-14 -13.532 -13.531 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.321 -65.320 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.720 -67.719 0.001 (0) +[13C](-4) 8.105e-23 + [13C]H4 8.105e-23 8.118e-23 -22.091 -22.091 0.001 (0) +[13C](4) 6.485e-05 + H[13C]O3- 5.231e-05 4.786e-05 -4.281 -4.320 -0.039 (0) + [13C]O2 1.098e-05 1.100e-05 -4.959 -4.959 0.001 (0) + CaH[13C]O3+ 1.105e-06 1.013e-06 -5.957 -5.994 -0.037 (0) + H[13C]O[18O]O- 1.044e-07 9.548e-08 -6.981 -7.020 -0.039 (0) + H[13C]O2[18O]- 1.044e-07 9.548e-08 -6.981 -7.020 -0.039 (0) + H[13C][18O]O2- 1.044e-07 9.548e-08 -6.981 -7.020 -0.039 (0) + Ca[13C]O3 6.064e-08 6.074e-08 -7.217 -7.217 0.001 (0) + [13C]O[18O] 4.565e-08 4.573e-08 -7.341 -7.340 0.001 (0) + [13C]O3-2 3.111e-08 2.179e-08 -7.507 -7.662 -0.155 (0) + CaH[13C]O2[18O]+ 2.204e-09 2.022e-09 -8.657 -8.694 -0.037 (0) + CaH[13C]O[18O]O+ 2.204e-09 2.022e-09 -8.657 -8.694 -0.037 (0) + CaH[13C][18O]O2+ 2.204e-09 2.022e-09 -8.657 -8.694 -0.037 (0) + Ca[13C]O2[18O] 3.630e-10 3.636e-10 -9.440 -9.439 0.001 (0) + H[13C][18O]O[18O]- 2.082e-10 1.905e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.082e-10 1.905e-10 -9.681 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.082e-10 1.905e-10 -9.681 -9.720 -0.039 (0) + [13C]O2[18O]-2 1.862e-10 1.304e-10 -9.730 -9.885 -0.155 (0) +[14C](-4) 2.197e-33 + [14C]H4 2.197e-33 2.201e-33 -32.658 -32.657 0.001 (0) +[14C](4) 1.771e-15 + H[14C]O3- 1.431e-15 1.309e-15 -14.845 -14.883 -0.039 (0) + [14C]O2 2.977e-16 2.981e-16 -15.526 -15.526 0.001 (0) + CaH[14C]O3+ 3.021e-17 2.771e-17 -16.520 -16.557 -0.037 (0) + H[14C][18O]O2- 2.854e-18 2.611e-18 -17.545 -17.583 -0.039 (0) + H[14C]O[18O]O- 2.854e-18 2.611e-18 -17.545 -17.583 -0.039 (0) + H[14C]O2[18O]- 2.854e-18 2.611e-18 -17.545 -17.583 -0.039 (0) + Ca[14C]O3 1.656e-18 1.659e-18 -17.781 -17.780 0.001 (0) + [14C]O[18O] 1.238e-18 1.240e-18 -17.907 -17.907 0.001 (0) + [14C]O3-2 8.495e-19 5.951e-19 -18.071 -18.225 -0.155 (0) + CaH[14C]O2[18O]+ 6.027e-20 5.529e-20 -19.220 -19.257 -0.037 (0) + CaH[14C][18O]O2+ 6.027e-20 5.529e-20 -19.220 -19.257 -0.037 (0) + CaH[14C]O[18O]O+ 6.027e-20 5.529e-20 -19.220 -19.257 -0.037 (0) + Ca[14C]O2[18O] 9.912e-21 9.928e-21 -20.004 -20.003 0.001 (0) + H[14C][18O]2O- 5.695e-21 5.210e-21 -20.245 -20.283 -0.039 (0) + H[14C][18O]O[18O]- 5.695e-21 5.210e-21 -20.245 -20.283 -0.039 (0) + H[14C]O[18O]2- 5.695e-21 5.210e-21 -20.245 -20.283 -0.039 (0) + [14C]O2[18O]-2 5.085e-21 3.562e-21 -20.294 -20.448 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -67.720 -67.719 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.721 -70.720 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -19.23 -22.09 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.42 -20.93 -1.50 [14C][18O]2 + [14C]H4(g) -29.80 -32.66 -2.86 [14C]H4 + [14C]O2(g) -14.06 -15.53 -1.47 [14C]O2 + [14C]O[18O](g) -16.44 -18.23 -1.79 [14C]O[18O] + [18O]2(g) -68.43 -70.72 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.59 -12.43 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.73 -7.03 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.52 -4.33 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.42 -9.73 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -17.27 -20.13 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.38 -13.53 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -62.43 -65.32 -2.89 O2 + O[18O](g) -65.13 -68.02 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 23. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 22. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.48e-06 5.48e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.37e-08 3.37e-08 6.75e-05 + Ca[13C]O[18O]2(s) 6.92e-11 6.92e-11 1.38e-07 + Ca[13C][18O]3(s) 4.74e-14 4.74e-14 9.48e-11 + Ca[14C]O3(s) 1.38e-16 1.38e-16 2.76e-13 + Ca[14C]O2[18O](s) 8.51e-19 8.51e-19 1.70e-15 + Ca[14C]O[18O]2(s) 1.75e-21 1.75e-21 3.49e-18 + Ca[14C][18O]3(s) 1.20e-24 1.19e-24 2.39e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.994 permil + R(13C) 1.11089e-02 -6.3751 permil + R(14C) 2.79345e-13 23.756 pmc + R(18O) H2O(l) 1.99518e-03 -4.9955 permil + R(18O) OH- 1.92122e-03 -41.883 permil + R(18O) H3O+ 2.04132e-03 18.012 permil + R(13C) CO2(aq) 1.10294e-02 -13.486 permil + R(14C) CO2(aq) 2.75358e-13 23.417 pmc + R(18O) CO2(aq) 2.07915e-03 36.878 permil + R(18O) HCO3- 1.99518e-03 -4.9955 permil + R(13C) HCO3- 1.11254e-02 -4.9035 permil + R(14C) HCO3- 2.80170e-13 23.826 pmc + R(18O) CO3-2 1.99518e-03 -4.9955 permil + R(13C) CO3-2 1.11094e-02 -6.3315 permil + R(14C) CO3-2 2.79366e-13 23.758 pmc + R(13C) CH4(aq) 1.10294e-02 -13.486 permil + R(14C) CH4(aq) 2.75358e-13 23.417 pmc + R(18O) Calcite 2.05262e-03 23.651 permil + R(13C) Calcite 1.11474e-02 -2.9325 permil + R(14C) Calcite 2.81281e-13 23.921 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.827e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -8.8818e-13 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.1546e-11 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.488e-05 6.469e-05 + [14C] 1.631e-15 1.627e-15 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.726 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.554e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 28 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 1.963e-21 + CH4 1.963e-21 1.966e-21 -20.707 -20.706 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.105e-06 1.014e-06 -5.957 -5.994 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.067e-08 6.077e-08 -7.217 -7.216 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 4.227e-14 + H2 2.113e-14 2.117e-14 -13.675 -13.674 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.034 -65.033 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.433 -67.432 0.001 (0) +[13C](-4) 2.165e-23 + [13C]H4 2.165e-23 2.169e-23 -22.664 -22.664 0.001 (0) +[13C](4) 6.488e-05 + H[13C]O3- 5.233e-05 4.788e-05 -4.281 -4.320 -0.039 (0) + [13C]O2 1.098e-05 1.100e-05 -4.959 -4.959 0.001 (0) + CaH[13C]O3+ 1.105e-06 1.014e-06 -5.957 -5.994 -0.037 (0) + H[13C]O2[18O]- 1.044e-07 9.552e-08 -6.981 -7.020 -0.039 (0) + H[13C][18O]O2- 1.044e-07 9.552e-08 -6.981 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.044e-07 9.552e-08 -6.981 -7.020 -0.039 (0) + Ca[13C]O3 6.067e-08 6.077e-08 -7.217 -7.216 0.001 (0) + [13C]O[18O] 4.567e-08 4.575e-08 -7.340 -7.340 0.001 (0) + [13C]O3-2 3.112e-08 2.180e-08 -7.507 -7.662 -0.155 (0) + CaH[13C]O[18O]O+ 2.205e-09 2.022e-09 -8.657 -8.694 -0.037 (0) + CaH[13C][18O]O2+ 2.205e-09 2.022e-09 -8.657 -8.694 -0.037 (0) + CaH[13C]O2[18O]+ 2.205e-09 2.022e-09 -8.657 -8.694 -0.037 (0) + Ca[13C]O2[18O] 3.631e-10 3.637e-10 -9.440 -9.439 0.001 (0) + H[13C][18O]O[18O]- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) + [13C]O2[18O]-2 1.863e-10 1.305e-10 -9.730 -9.884 -0.155 (0) +[14C](-4) 5.406e-34 + [14C]H4 5.406e-34 5.415e-34 -33.267 -33.266 0.001 (0) +[14C](4) 1.631e-15 + H[14C]O3- 1.318e-15 1.206e-15 -14.880 -14.919 -0.039 (0) + [14C]O2 2.742e-16 2.747e-16 -15.562 -15.561 0.001 (0) + CaH[14C]O3+ 2.783e-17 2.553e-17 -16.556 -16.593 -0.037 (0) + H[14C][18O]O2- 2.629e-18 2.405e-18 -17.580 -17.619 -0.039 (0) + H[14C]O[18O]O- 2.629e-18 2.405e-18 -17.580 -17.619 -0.039 (0) + H[14C]O2[18O]- 2.629e-18 2.405e-18 -17.580 -17.619 -0.039 (0) + Ca[14C]O3 1.526e-18 1.528e-18 -17.817 -17.816 0.001 (0) + [14C]O[18O] 1.140e-18 1.142e-18 -17.943 -17.942 0.001 (0) + [14C]O3-2 7.826e-19 5.482e-19 -18.106 -18.261 -0.155 (0) + CaH[14C]O2[18O]+ 5.552e-20 5.093e-20 -19.256 -19.293 -0.037 (0) + CaH[14C][18O]O2+ 5.552e-20 5.093e-20 -19.256 -19.293 -0.037 (0) + CaH[14C]O[18O]O+ 5.552e-20 5.093e-20 -19.256 -19.293 -0.037 (0) + Ca[14C]O2[18O] 9.131e-21 9.146e-21 -20.039 -20.039 0.001 (0) + H[14C][18O]O[18O]- 5.246e-21 4.799e-21 -20.280 -20.319 -0.039 (0) + H[14C]O[18O]2- 5.246e-21 4.799e-21 -20.280 -20.319 -0.039 (0) + H[14C][18O]2O- 5.246e-21 4.799e-21 -20.280 -20.319 -0.039 (0) + [14C]O2[18O]-2 4.684e-21 3.282e-21 -20.329 -20.484 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -67.433 -67.432 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.434 -70.433 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -19.80 -22.66 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.46 -20.96 -1.50 [14C][18O]2 + [14C]H4(g) -30.41 -33.27 -2.86 [14C]H4 + [14C]O2(g) -14.09 -15.56 -1.47 [14C]O2 + [14C]O[18O](g) -16.47 -18.26 -1.79 [14C]O[18O] + [18O]2(g) -68.14 -70.43 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.62 -12.47 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.77 -7.07 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.56 -4.37 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.46 -9.77 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -17.85 -20.71 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.52 -13.67 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -62.14 -65.03 -2.89 O2 + O[18O](g) -64.84 -67.73 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 24. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 23. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.48e-06 5.48e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.37e-08 3.37e-08 6.75e-05 + Ca[13C]O[18O]2(s) 6.93e-11 6.93e-11 1.39e-07 + Ca[13C][18O]3(s) 4.74e-14 4.74e-14 9.48e-11 + Ca[14C]O3(s) 1.27e-16 1.27e-16 2.55e-13 + Ca[14C]O2[18O](s) 7.84e-19 7.84e-19 1.57e-15 + Ca[14C]O[18O]2(s) 1.61e-21 1.61e-21 3.22e-18 + Ca[14C][18O]3(s) 1.10e-24 1.10e-24 2.20e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9939 permil + R(13C) 1.11133e-02 -5.9835 permil + R(14C) 2.57341e-13 21.885 pmc + R(18O) H2O(l) 1.99518e-03 -4.9954 permil + R(18O) OH- 1.92122e-03 -41.883 permil + R(18O) H3O+ 2.04132e-03 18.012 permil + R(13C) CO2(aq) 1.10338e-02 -13.097 permil + R(14C) CO2(aq) 2.53668e-13 21.573 pmc + R(18O) CO2(aq) 2.07915e-03 36.878 permil + R(18O) HCO3- 1.99518e-03 -4.9954 permil + R(13C) HCO3- 1.11298e-02 -4.5113 permil + R(14C) HCO3- 2.58101e-13 21.949 pmc + R(18O) CO3-2 1.99518e-03 -4.9954 permil + R(13C) CO3-2 1.11138e-02 -5.9399 permil + R(14C) CO3-2 2.57361e-13 21.887 pmc + R(13C) CH4(aq) 1.10338e-02 -13.097 permil + R(14C) CH4(aq) 2.53668e-13 21.573 pmc + R(18O) Calcite 2.05262e-03 23.651 permil + R(13C) Calcite 1.11518e-02 -2.5396 permil + R(14C) Calcite 2.59125e-13 22.037 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6848e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 1.1546e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.7764e-11 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.490e-05 6.471e-05 + [14C] 1.503e-15 1.499e-15 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.796 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.554e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 42 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 7.145e-21 + CH4 7.145e-21 7.157e-21 -20.146 -20.145 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.105e-06 1.014e-06 -5.956 -5.994 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.069e-08 6.079e-08 -7.217 -7.216 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 5.838e-14 + H2 2.919e-14 2.924e-14 -13.535 -13.534 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.314 -65.314 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.713 -67.713 0.001 (0) +[13C](-4) 7.883e-23 + [13C]H4 7.883e-23 7.896e-23 -22.103 -22.103 0.001 (0) +[13C](4) 6.490e-05 + H[13C]O3- 5.235e-05 4.789e-05 -4.281 -4.320 -0.039 (0) + [13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001 (0) + CaH[13C]O3+ 1.105e-06 1.014e-06 -5.956 -5.994 -0.037 (0) + H[13C][18O]O2- 1.044e-07 9.556e-08 -6.981 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.044e-07 9.556e-08 -6.981 -7.020 -0.039 (0) + H[13C]O2[18O]- 1.044e-07 9.556e-08 -6.981 -7.020 -0.039 (0) + Ca[13C]O3 6.069e-08 6.079e-08 -7.217 -7.216 0.001 (0) + [13C]O[18O] 4.569e-08 4.577e-08 -7.340 -7.339 0.001 (0) + [13C]O3-2 3.113e-08 2.181e-08 -7.507 -7.661 -0.155 (0) + CaH[13C][18O]O2+ 2.206e-09 2.023e-09 -8.656 -8.694 -0.037 (0) + CaH[13C]O2[18O]+ 2.206e-09 2.023e-09 -8.656 -8.694 -0.037 (0) + CaH[13C]O[18O]O+ 2.206e-09 2.023e-09 -8.656 -8.694 -0.037 (0) + Ca[13C]O2[18O] 3.633e-10 3.639e-10 -9.440 -9.439 0.001 (0) + H[13C][18O]O[18O]- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) + [13C]O2[18O]-2 1.863e-10 1.305e-10 -9.730 -9.884 -0.155 (0) +[14C](-4) 1.812e-33 + [14C]H4 1.812e-33 1.815e-33 -32.742 -32.741 0.001 (0) +[14C](4) 1.503e-15 + H[14C]O3- 1.214e-15 1.111e-15 -14.916 -14.954 -0.039 (0) + [14C]O2 2.526e-16 2.530e-16 -15.598 -15.597 0.001 (0) + CaH[14C]O3+ 2.564e-17 2.352e-17 -16.591 -16.629 -0.037 (0) + H[14C][18O]O2- 2.422e-18 2.216e-18 -17.616 -17.654 -0.039 (0) + H[14C]O[18O]O- 2.422e-18 2.216e-18 -17.616 -17.654 -0.039 (0) + H[14C]O2[18O]- 2.422e-18 2.216e-18 -17.616 -17.654 -0.039 (0) + Ca[14C]O3 1.405e-18 1.408e-18 -17.852 -17.851 0.001 (0) + [14C]O[18O] 1.050e-18 1.052e-18 -17.979 -17.978 0.001 (0) + [14C]O3-2 7.209e-19 5.051e-19 -18.142 -18.297 -0.155 (0) + CaH[14C]O2[18O]+ 5.115e-20 4.692e-20 -19.291 -19.329 -0.037 (0) + CaH[14C][18O]O2+ 5.115e-20 4.692e-20 -19.291 -19.329 -0.037 (0) + CaH[14C]O[18O]O+ 5.115e-20 4.692e-20 -19.291 -19.329 -0.037 (0) + Ca[14C]O2[18O] 8.412e-21 8.426e-21 -20.075 -20.074 0.001 (0) + H[14C]O[18O]2- 4.833e-21 4.421e-21 -20.316 -20.354 -0.039 (0) + H[14C][18O]2O- 4.833e-21 4.421e-21 -20.316 -20.354 -0.039 (0) + H[14C][18O]O[18O]- 4.833e-21 4.421e-21 -20.316 -20.354 -0.039 (0) + [14C]O2[18O]-2 4.315e-21 3.023e-21 -20.365 -20.520 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -67.713 -67.713 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.714 -70.714 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -19.24 -22.10 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.49 -21.00 -1.50 [14C][18O]2 + [14C]H4(g) -29.88 -32.74 -2.86 [14C]H4 + [14C]O2(g) -14.13 -15.60 -1.47 [14C]O2 + [14C]O[18O](g) -16.51 -18.30 -1.79 [14C]O[18O] + [18O]2(g) -68.42 -70.71 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.66 -12.50 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.80 -7.10 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.59 -4.40 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.49 -9.80 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -17.29 -20.15 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.38 -13.53 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -62.42 -65.31 -2.89 O2 + O[18O](g) -65.12 -68.01 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 25. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 24. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.48e-06 5.48e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.38e-08 3.38e-08 6.75e-05 + Ca[13C]O[18O]2(s) 6.93e-11 6.93e-11 1.39e-07 + Ca[13C][18O]3(s) 4.74e-14 4.74e-14 9.48e-11 + Ca[14C]O3(s) 1.17e-16 1.17e-16 2.35e-13 + Ca[14C]O2[18O](s) 7.22e-19 7.22e-19 1.44e-15 + Ca[14C]O[18O]2(s) 1.48e-21 1.48e-21 2.97e-18 + Ca[14C][18O]3(s) 1.01e-24 1.01e-24 2.03e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9937 permil + R(13C) 1.11173e-02 -5.6227 permil + R(14C) 2.37071e-13 20.161 pmc + R(18O) H2O(l) 1.99518e-03 -4.9952 permil + R(18O) OH- 1.92122e-03 -41.882 permil + R(18O) H3O+ 2.04132e-03 18.013 permil + R(13C) CO2(aq) 1.10378e-02 -12.739 permil + R(14C) CO2(aq) 2.33687e-13 19.873 pmc + R(18O) CO2(aq) 2.07915e-03 36.879 permil + R(18O) HCO3- 1.99518e-03 -4.9952 permil + R(13C) HCO3- 1.11338e-02 -4.15 permil + R(14C) HCO3- 2.37771e-13 20.221 pmc + R(18O) CO3-2 1.99518e-03 -4.9952 permil + R(13C) CO3-2 1.11178e-02 -5.5791 permil + R(14C) CO3-2 2.37089e-13 20.163 pmc + R(13C) CH4(aq) 1.10378e-02 -12.739 permil + R(14C) CH4(aq) 2.33687e-13 19.873 pmc + R(18O) Calcite 2.05262e-03 23.651 permil + R(13C) Calcite 1.11559e-02 -2.1775 permil + R(14C) Calcite 2.38714e-13 20.301 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6402e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.1324e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -9.1038e-12 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.493e-05 6.474e-05 + [14C] 1.385e-15 1.380e-15 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.674 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.554e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 29 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 7.603e-22 + CH4 7.603e-22 7.615e-22 -21.119 -21.118 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.106e-06 1.014e-06 -5.956 -5.994 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.071e-08 6.081e-08 -7.217 -7.216 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 3.334e-14 + H2 1.667e-14 1.670e-14 -13.778 -13.777 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -64.828 -64.827 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.227 -67.226 0.001 (0) +[13C](-4) 8.392e-24 + [13C]H4 8.392e-24 8.406e-24 -23.076 -23.075 0.001 (0) +[13C](4) 6.493e-05 + H[13C]O3- 5.237e-05 4.791e-05 -4.281 -4.320 -0.039 (0) + [13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001 (0) + CaH[13C]O3+ 1.106e-06 1.014e-06 -5.956 -5.994 -0.037 (0) + H[13C]O[18O]O- 1.045e-07 9.559e-08 -6.981 -7.020 -0.039 (0) + H[13C]O2[18O]- 1.045e-07 9.559e-08 -6.981 -7.020 -0.039 (0) + H[13C][18O]O2- 1.045e-07 9.559e-08 -6.981 -7.020 -0.039 (0) + Ca[13C]O3 6.071e-08 6.081e-08 -7.217 -7.216 0.001 (0) + [13C]O[18O] 4.571e-08 4.578e-08 -7.340 -7.339 0.001 (0) + [13C]O3-2 3.114e-08 2.182e-08 -7.507 -7.661 -0.155 (0) + CaH[13C]O2[18O]+ 2.206e-09 2.024e-09 -8.656 -8.694 -0.037 (0) + CaH[13C]O[18O]O+ 2.206e-09 2.024e-09 -8.656 -8.694 -0.037 (0) + CaH[13C][18O]O2+ 2.206e-09 2.024e-09 -8.656 -8.694 -0.037 (0) + Ca[13C]O2[18O] 3.634e-10 3.640e-10 -9.440 -9.439 0.001 (0) + H[13C][18O]O[18O]- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) + [13C]O2[18O]-2 1.864e-10 1.306e-10 -9.730 -9.884 -0.155 (0) +[14C](-4) 1.777e-34 + [14C]H4 1.777e-34 1.780e-34 -33.750 -33.750 0.001 (0) +[14C](4) 1.385e-15 + H[14C]O3- 1.118e-15 1.023e-15 -14.951 -14.990 -0.039 (0) + [14C]O2 2.327e-16 2.331e-16 -15.633 -15.632 0.001 (0) + CaH[14C]O3+ 2.362e-17 2.166e-17 -16.627 -16.664 -0.037 (0) + H[14C][18O]O2- 2.231e-18 2.041e-18 -17.651 -17.690 -0.039 (0) + H[14C]O[18O]O- 2.231e-18 2.041e-18 -17.651 -17.690 -0.039 (0) + H[14C]O2[18O]- 2.231e-18 2.041e-18 -17.651 -17.690 -0.039 (0) + Ca[14C]O3 1.295e-18 1.297e-18 -17.888 -17.887 0.001 (0) + [14C]O[18O] 9.677e-19 9.693e-19 -18.014 -18.014 0.001 (0) + [14C]O3-2 6.641e-19 4.653e-19 -18.178 -18.332 -0.155 (0) + CaH[14C]O2[18O]+ 4.712e-20 4.322e-20 -19.327 -19.364 -0.037 (0) + CaH[14C][18O]O2+ 4.712e-20 4.322e-20 -19.327 -19.364 -0.037 (0) + CaH[14C]O[18O]O+ 4.712e-20 4.322e-20 -19.327 -19.364 -0.037 (0) + Ca[14C]O2[18O] 7.749e-21 7.762e-21 -20.111 -20.110 0.001 (0) + H[14C][18O]2O- 4.452e-21 4.073e-21 -20.351 -20.390 -0.039 (0) + H[14C][18O]O[18O]- 4.452e-21 4.073e-21 -20.351 -20.390 -0.039 (0) + H[14C]O[18O]2- 4.452e-21 4.073e-21 -20.351 -20.390 -0.039 (0) + [14C]O2[18O]-2 3.975e-21 2.785e-21 -20.401 -20.555 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -67.227 -67.226 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.228 -70.227 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -20.22 -23.08 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.53 -21.03 -1.50 [14C][18O]2 + [14C]H4(g) -30.89 -33.75 -2.86 [14C]H4 + [14C]O2(g) -14.16 -15.63 -1.47 [14C]O2 + [14C]O[18O](g) -16.55 -18.33 -1.79 [14C]O[18O] + [18O]2(g) -67.94 -70.23 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.69 -12.54 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.84 -7.14 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.63 -4.44 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.53 -9.84 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -18.26 -21.12 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.63 -13.78 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -61.93 -64.83 -2.89 O2 + O[18O](g) -64.63 -67.53 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 26. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 25. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.48e-06 5.48e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.38e-08 3.38e-08 6.75e-05 + Ca[13C]O[18O]2(s) 6.93e-11 6.93e-11 1.39e-07 + Ca[13C][18O]3(s) 4.74e-14 4.74e-14 9.49e-11 + Ca[14C]O3(s) 1.08e-16 1.08e-16 2.16e-13 + Ca[14C]O2[18O](s) 6.66e-19 6.66e-19 1.33e-15 + Ca[14C]O[18O]2(s) 1.37e-21 1.37e-21 2.73e-18 + Ca[14C][18O]3(s) 9.35e-25 9.34e-25 1.87e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9936 permil + R(13C) 1.11211e-02 -5.2902 permil + R(14C) 2.18397e-13 18.573 pmc + R(18O) H2O(l) 1.99518e-03 -4.9951 permil + R(18O) OH- 1.92122e-03 -41.882 permil + R(18O) H3O+ 2.04132e-03 18.013 permil + R(13C) CO2(aq) 1.10415e-02 -12.409 permil + R(14C) CO2(aq) 2.15280e-13 18.308 pmc + R(18O) CO2(aq) 2.07915e-03 36.879 permil + R(18O) HCO3- 1.99518e-03 -4.9951 permil + R(13C) HCO3- 1.11375e-02 -3.817 permil + R(14C) HCO3- 2.19042e-13 18.628 pmc + R(18O) CO3-2 1.99518e-03 -4.9951 permil + R(13C) CO3-2 1.11215e-02 -5.2466 permil + R(14C) CO3-2 2.18414e-13 18.574 pmc + R(13C) CH4(aq) 1.10415e-02 -12.409 permil + R(14C) CH4(aq) 2.15280e-13 18.308 pmc + R(18O) Calcite 2.05263e-03 23.651 permil + R(13C) Calcite 1.11596e-02 -1.8439 permil + R(14C) Calcite 2.19911e-13 18.702 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -8.8818e-13 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5937e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 8.2157e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 8.4377e-12 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.495e-05 6.476e-05 + [14C] 1.275e-15 1.272e-15 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.395 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.554e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 19 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 4.485e-24 + CH4 4.485e-24 4.492e-24 -23.348 -23.348 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.073e-08 6.083e-08 -7.217 -7.216 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 9.240e-15 + H2 4.620e-15 4.628e-15 -14.335 -14.335 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -63.713 -63.713 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -66.112 -66.111 0.001 (0) +[13C](-4) 4.952e-26 + [13C]H4 4.952e-26 4.960e-26 -25.305 -25.305 0.001 (0) +[13C](4) 6.495e-05 + H[13C]O3- 5.239e-05 4.793e-05 -4.281 -4.319 -0.039 (0) + [13C]O2 1.100e-05 1.101e-05 -4.959 -4.958 0.001 (0) + CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037 (0) + H[13C]O2[18O]- 1.045e-07 9.562e-08 -6.981 -7.019 -0.039 (0) + H[13C][18O]O2- 1.045e-07 9.562e-08 -6.981 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.045e-07 9.562e-08 -6.981 -7.019 -0.039 (0) + Ca[13C]O3 6.073e-08 6.083e-08 -7.217 -7.216 0.001 (0) + [13C]O[18O] 4.572e-08 4.580e-08 -7.340 -7.339 0.001 (0) + [13C]O3-2 3.115e-08 2.183e-08 -7.506 -7.661 -0.155 (0) + CaH[13C]O[18O]O+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037 (0) + CaH[13C][18O]O2+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037 (0) + CaH[13C]O2[18O]+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037 (0) + Ca[13C]O2[18O] 3.635e-10 3.641e-10 -9.439 -9.439 0.001 (0) + H[13C][18O]O[18O]- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039 (0) + H[13C][18O]2O- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.865e-10 1.306e-10 -9.729 -9.884 -0.155 (0) +[14C](-4) 9.654e-37 + [14C]H4 9.654e-37 9.670e-37 -36.015 -36.015 0.001 (0) +[14C](4) 1.275e-15 + H[14C]O3- 1.030e-15 9.426e-16 -14.987 -15.026 -0.039 (0) + [14C]O2 2.144e-16 2.147e-16 -15.669 -15.668 0.001 (0) + CaH[14C]O3+ 2.176e-17 1.996e-17 -16.662 -16.700 -0.037 (0) + H[14C][18O]O2- 2.056e-18 1.881e-18 -17.687 -17.726 -0.039 (0) + H[14C]O[18O]O- 2.056e-18 1.881e-18 -17.687 -17.726 -0.039 (0) + H[14C]O2[18O]- 2.056e-18 1.881e-18 -17.687 -17.726 -0.039 (0) + Ca[14C]O3 1.193e-18 1.195e-18 -17.923 -17.923 0.001 (0) + [14C]O[18O] 8.915e-19 8.929e-19 -18.050 -18.049 0.001 (0) + [14C]O3-2 6.118e-19 4.286e-19 -18.213 -18.368 -0.155 (0) + CaH[14C]O2[18O]+ 4.341e-20 3.982e-20 -19.362 -19.400 -0.037 (0) + CaH[14C][18O]O2+ 4.341e-20 3.982e-20 -19.362 -19.400 -0.037 (0) + CaH[14C]O[18O]O+ 4.341e-20 3.982e-20 -19.362 -19.400 -0.037 (0) + Ca[14C]O2[18O] 7.139e-21 7.151e-21 -20.146 -20.146 0.001 (0) + H[14C][18O]O[18O]- 4.101e-21 3.752e-21 -20.387 -20.426 -0.039 (0) + H[14C]O[18O]2- 4.101e-21 3.752e-21 -20.387 -20.426 -0.039 (0) + H[14C][18O]2O- 4.101e-21 3.752e-21 -20.387 -20.426 -0.039 (0) + [14C]O2[18O]-2 3.662e-21 2.566e-21 -20.436 -20.591 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -66.112 -66.111 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -69.113 -69.113 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -22.44 -25.30 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.56 -21.07 -1.50 [14C][18O]2 + [14C]H4(g) -33.15 -36.01 -2.86 [14C]H4 + [14C]O2(g) -14.20 -15.67 -1.47 [14C]O2 + [14C]O[18O](g) -16.58 -18.37 -1.79 [14C]O[18O] + [18O]2(g) -66.82 -69.11 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.73 -12.57 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.88 -7.17 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.67 -4.47 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.56 -9.87 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -20.49 -23.35 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -11.18 -14.33 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -60.82 -63.71 -2.89 O2 + O[18O](g) -63.52 -66.41 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 27. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 26. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.49e-06 5.49e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.38e-08 3.38e-08 6.76e-05 + Ca[13C]O[18O]2(s) 6.93e-11 6.93e-11 1.39e-07 + Ca[13C][18O]3(s) 4.74e-14 4.74e-14 9.49e-11 + Ca[14C]O3(s) 9.96e-17 9.96e-17 1.99e-13 + Ca[14C]O2[18O](s) 6.13e-19 6.13e-19 1.23e-15 + Ca[14C]O[18O]2(s) 1.26e-21 1.26e-21 2.52e-18 + Ca[14C][18O]3(s) 8.61e-25 8.60e-25 1.72e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9934 permil + R(13C) 1.11245e-02 -4.9838 permil + R(14C) 2.01194e-13 17.11 pmc + R(18O) H2O(l) 1.99518e-03 -4.995 permil + R(18O) OH- 1.92122e-03 -41.882 permil + R(18O) H3O+ 2.04132e-03 18.013 permil + R(18O) O2(aq) 1.99518e-03 -4.995 permil + R(13C) CO2(aq) 1.10449e-02 -12.105 permil + R(14C) CO2(aq) 1.98323e-13 16.866 pmc + R(18O) CO2(aq) 2.07915e-03 36.879 permil + R(18O) HCO3- 1.99518e-03 -4.995 permil + R(13C) HCO3- 1.11410e-02 -3.5101 permil + R(14C) HCO3- 2.01788e-13 17.161 pmc + R(18O) CO3-2 1.99518e-03 -4.995 permil + R(13C) CO3-2 1.11250e-02 -4.9402 permil + R(14C) CO3-2 2.01210e-13 17.111 pmc + R(18O) Calcite 2.05263e-03 23.651 permil + R(13C) Calcite 1.11630e-02 -1.5364 permil + R(14C) Calcite 2.02589e-13 17.229 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2504e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7398e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.497e-05 6.478e-05 + [14C] 1.175e-15 1.172e-15 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.002 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.554e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 26 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -122.530 -122.529 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.075e-08 6.085e-08 -7.216 -7.216 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 1.480e-39 + H2 7.402e-40 7.414e-40 -39.131 -39.130 0.001 (0) +O(0) 1.514e-14 + O2 7.540e-15 7.553e-15 -14.123 -14.122 0.001 (0) + O[18O] 3.009e-17 3.014e-17 -16.522 -16.521 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -124.486 -124.486 0.001 (0) +[13C](4) 6.497e-05 + H[13C]O3- 5.240e-05 4.794e-05 -4.281 -4.319 -0.039 (0) + [13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0) + CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0) + H[13C][18O]O2- 1.046e-07 9.565e-08 -6.981 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-07 9.565e-08 -6.981 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.046e-07 9.565e-08 -6.981 -7.019 -0.039 (0) + Ca[13C]O3 6.075e-08 6.085e-08 -7.216 -7.216 0.001 (0) + [13C]O[18O] 4.574e-08 4.581e-08 -7.340 -7.339 0.001 (0) + [13C]O3-2 3.116e-08 2.183e-08 -7.506 -7.661 -0.155 (0) + CaH[13C][18O]O2+ 2.208e-09 2.025e-09 -8.656 -8.694 -0.037 (0) + CaH[13C]O2[18O]+ 2.208e-09 2.025e-09 -8.656 -8.694 -0.037 (0) + CaH[13C]O[18O]O+ 2.208e-09 2.025e-09 -8.656 -8.694 -0.037 (0) + Ca[13C]O2[18O] 3.636e-10 3.642e-10 -9.439 -9.439 0.001 (0) + H[13C][18O]O[18O]- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) + H[13C][18O]2O- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.865e-10 1.307e-10 -9.729 -9.884 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -135.232 -135.231 0.001 (0) +[14C](4) 1.175e-15 + H[14C]O3- 9.491e-16 8.683e-16 -15.023 -15.061 -0.039 (0) + [14C]O2 1.975e-16 1.978e-16 -15.704 -15.704 0.001 (0) + CaH[14C]O3+ 2.004e-17 1.839e-17 -16.698 -16.736 -0.037 (0) + H[14C][18O]O2- 1.894e-18 1.732e-18 -17.723 -17.761 -0.039 (0) + H[14C]O[18O]O- 1.894e-18 1.732e-18 -17.723 -17.761 -0.039 (0) + H[14C]O2[18O]- 1.894e-18 1.732e-18 -17.723 -17.761 -0.039 (0) + Ca[14C]O3 1.099e-18 1.101e-18 -17.959 -17.958 0.001 (0) + [14C]O[18O] 8.212e-19 8.226e-19 -18.086 -18.085 0.001 (0) + [14C]O3-2 5.636e-19 3.949e-19 -18.249 -18.404 -0.155 (0) + CaH[14C]O2[18O]+ 3.999e-20 3.668e-20 -19.398 -19.436 -0.037 (0) + CaH[14C][18O]O2+ 3.999e-20 3.668e-20 -19.398 -19.436 -0.037 (0) + CaH[14C]O[18O]O+ 3.999e-20 3.668e-20 -19.398 -19.436 -0.037 (0) + Ca[14C]O2[18O] 6.577e-21 6.587e-21 -20.182 -20.181 0.001 (0) + H[14C]O[18O]2- 3.778e-21 3.457e-21 -20.423 -20.461 -0.039 (0) + H[14C][18O]2O- 3.778e-21 3.457e-21 -20.423 -20.461 -0.039 (0) + H[14C][18O]O[18O]- 3.778e-21 3.457e-21 -20.423 -20.461 -0.039 (0) + [14C]O2[18O]-2 3.374e-21 2.363e-21 -20.472 -20.626 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 3.015e-17 + O[18O] 3.009e-17 3.014e-17 -16.522 -16.521 0.001 (0) + [18O]2 3.002e-20 3.007e-20 -19.523 -19.522 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -121.63 -124.49 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.60 -21.10 -1.50 [14C][18O]2 + [14C]H4(g) -132.37 -135.23 -2.86 [14C]H4 + [14C]O2(g) -14.24 -15.70 -1.47 [14C]O2 + [14C]O[18O](g) -16.62 -18.40 -1.79 [14C]O[18O] + [18O]2(g) -17.23 -19.52 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.76 -12.61 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.91 -7.21 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.70 -4.51 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.60 -9.91 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -119.67 -122.53 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -35.98 -39.13 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.23 -14.12 -2.89 O2 + O[18O](g) -13.93 -16.82 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 28. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 27. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.49e-06 5.49e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.38e-08 3.38e-08 6.76e-05 + Ca[13C]O[18O]2(s) 6.94e-11 6.94e-11 1.39e-07 + Ca[13C][18O]3(s) 4.75e-14 4.75e-14 9.49e-11 + Ca[14C]O3(s) 9.17e-17 9.17e-17 1.83e-13 + Ca[14C]O2[18O](s) 5.65e-19 5.65e-19 1.13e-15 + Ca[14C]O[18O]2(s) 1.16e-21 1.16e-21 2.32e-18 + Ca[14C][18O]3(s) 7.93e-25 7.92e-25 1.59e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9933 permil + R(13C) 1.11276e-02 -4.7014 permil + R(14C) 1.85346e-13 15.762 pmc + R(18O) H2O(l) 1.99518e-03 -4.9948 permil + R(18O) OH- 1.92122e-03 -41.882 permil + R(18O) H3O+ 2.04132e-03 18.013 permil + R(18O) O2(aq) 1.99518e-03 -4.9948 permil + R(13C) CO2(aq) 1.10480e-02 -11.824 permil + R(14C) CO2(aq) 1.82701e-13 15.537 pmc + R(18O) CO2(aq) 2.07915e-03 36.879 permil + R(18O) HCO3- 1.99518e-03 -4.9948 permil + R(13C) HCO3- 1.11441e-02 -3.2274 permil + R(14C) HCO3- 1.85894e-13 15.809 pmc + R(18O) CO3-2 1.99518e-03 -4.9948 permil + R(13C) CO3-2 1.11281e-02 -4.6578 permil + R(14C) CO3-2 1.85360e-13 15.763 pmc + R(18O) Calcite 2.05263e-03 23.651 permil + R(13C) Calcite 1.11662e-02 -1.2531 permil + R(14C) Calcite 1.86631e-13 15.871 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2528e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7376e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.499e-05 6.480e-05 + [14C] 1.082e-15 1.079e-15 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.091 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.554e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 22 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.244 -123.243 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.077e-08 6.087e-08 -7.216 -7.216 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 9.815e-40 + H2 4.907e-40 4.915e-40 -39.309 -39.308 0.001 (0) +O(0) 3.445e-14 + O2 1.716e-14 1.718e-14 -13.766 -13.765 0.001 (0) + O[18O] 6.846e-17 6.857e-17 -16.165 -16.164 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -125.200 -125.200 0.001 (0) +[13C](4) 6.499e-05 + H[13C]O3- 5.242e-05 4.796e-05 -4.281 -4.319 -0.039 (0) + [13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0) + CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0) + H[13C]O[18O]O- 1.046e-07 9.568e-08 -6.981 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.046e-07 9.568e-08 -6.981 -7.019 -0.039 (0) + H[13C][18O]O2- 1.046e-07 9.568e-08 -6.981 -7.019 -0.039 (0) + Ca[13C]O3 6.077e-08 6.087e-08 -7.216 -7.216 0.001 (0) + [13C]O[18O] 4.575e-08 4.582e-08 -7.340 -7.339 0.001 (0) + [13C]O3-2 3.117e-08 2.184e-08 -7.506 -7.661 -0.155 (0) + CaH[13C]O2[18O]+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.637e-10 3.643e-10 -9.439 -9.439 0.001 (0) + H[13C][18O]O[18O]- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) + H[13C][18O]2O- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -135.982 -135.981 0.001 (0) +[14C](4) 1.082e-15 + H[14C]O3- 8.744e-16 7.999e-16 -15.058 -15.097 -0.039 (0) + [14C]O2 1.819e-16 1.822e-16 -15.740 -15.739 0.001 (0) + CaH[14C]O3+ 1.846e-17 1.694e-17 -16.734 -16.771 -0.037 (0) + H[14C][18O]O2- 1.745e-18 1.596e-18 -17.758 -17.797 -0.039 (0) + H[14C]O[18O]O- 1.745e-18 1.596e-18 -17.758 -17.797 -0.039 (0) + H[14C]O2[18O]- 1.745e-18 1.596e-18 -17.758 -17.797 -0.039 (0) + Ca[14C]O3 1.012e-18 1.014e-18 -17.995 -17.994 0.001 (0) + [14C]O[18O] 7.565e-19 7.578e-19 -18.121 -18.120 0.001 (0) + [14C]O3-2 5.192e-19 3.638e-19 -18.285 -18.439 -0.155 (0) + CaH[14C]O2[18O]+ 3.684e-20 3.379e-20 -19.434 -19.471 -0.037 (0) + CaH[14C][18O]O2+ 3.684e-20 3.379e-20 -19.434 -19.471 -0.037 (0) + CaH[14C]O[18O]O+ 3.684e-20 3.379e-20 -19.434 -19.471 -0.037 (0) + Ca[14C]O2[18O] 6.059e-21 6.068e-21 -20.218 -20.217 0.001 (0) + H[14C][18O]2O- 3.481e-21 3.184e-21 -20.458 -20.497 -0.039 (0) + H[14C][18O]O[18O]- 3.481e-21 3.184e-21 -20.458 -20.497 -0.039 (0) + H[14C]O[18O]2- 3.481e-21 3.184e-21 -20.458 -20.497 -0.039 (0) + [14C]O2[18O]-2 3.108e-21 2.177e-21 -20.508 -20.662 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 6.859e-17 + O[18O] 6.846e-17 6.857e-17 -16.165 -16.164 0.001 (0) + [18O]2 6.829e-20 6.840e-20 -19.166 -19.165 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.34 -125.20 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.64 -21.14 -1.50 [14C][18O]2 + [14C]H4(g) -133.12 -135.98 -2.86 [14C]H4 + [14C]O2(g) -14.27 -15.74 -1.47 [14C]O2 + [14C]O[18O](g) -16.65 -18.44 -1.79 [14C]O[18O] + [18O]2(g) -16.87 -19.16 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.80 -12.64 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.95 -7.24 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.74 -4.54 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.63 -9.94 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.38 -123.24 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.16 -39.31 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.87 -13.76 -2.89 O2 + O[18O](g) -13.57 -16.46 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 29. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 28. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.49e-06 5.49e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.38e-08 3.38e-08 6.76e-05 + Ca[13C]O[18O]2(s) 6.94e-11 6.94e-11 1.39e-07 + Ca[13C][18O]3(s) 4.75e-14 4.75e-14 9.49e-11 + Ca[14C]O3(s) 8.45e-17 8.45e-17 1.69e-13 + Ca[14C]O2[18O](s) 5.20e-19 5.20e-19 1.04e-15 + Ca[14C]O[18O]2(s) 1.07e-21 1.07e-21 2.14e-18 + Ca[14C][18O]3(s) 7.31e-25 7.30e-25 1.46e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9932 permil + R(13C) 1.11305e-02 -4.4413 permil + R(14C) 1.70747e-13 14.521 pmc + R(18O) H2O(l) 1.99518e-03 -4.9947 permil + R(18O) OH- 1.92122e-03 -41.882 permil + R(18O) H3O+ 2.04132e-03 18.013 permil + R(18O) O2(aq) 1.99518e-03 -4.9947 permil + R(13C) CO2(aq) 1.10509e-02 -11.566 permil + R(14C) CO2(aq) 1.68310e-13 14.313 pmc + R(18O) CO2(aq) 2.07915e-03 36.879 permil + R(18O) HCO3- 1.99518e-03 -4.9947 permil + R(13C) HCO3- 1.11470e-02 -2.9668 permil + R(14C) HCO3- 1.71251e-13 14.564 pmc + R(18O) CO3-2 1.99518e-03 -4.9947 permil + R(13C) CO3-2 1.11310e-02 -4.3976 permil + R(14C) CO3-2 1.70760e-13 14.522 pmc + R(18O) Calcite 2.05263e-03 23.652 permil + R(13C) Calcite 1.11691e-02 -0.99203 permil + R(14C) Calcite 1.71930e-13 14.621 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.26e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.8126e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.500e-05 6.481e-05 + [14C] 9.972e-16 9.942e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.128 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.554e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 34 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.539 -123.539 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.216 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 8.278e-40 + H2 4.139e-40 4.146e-40 -39.383 -39.382 0.001 (0) +O(0) 4.843e-14 + O2 2.412e-14 2.416e-14 -13.618 -13.617 0.001 (0) + O[18O] 9.624e-17 9.640e-17 -16.017 -16.016 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -125.496 -125.495 0.001 (0) +[13C](4) 6.500e-05 + H[13C]O3- 5.243e-05 4.797e-05 -4.280 -4.319 -0.039 (0) + [13C]O2 1.100e-05 1.102e-05 -4.958 -4.958 0.001 (0) + CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) + H[13C]O2[18O]- 1.046e-07 9.570e-08 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.046e-07 9.570e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-07 9.570e-08 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.216 0.001 (0) + [13C]O[18O] 4.576e-08 4.584e-08 -7.340 -7.339 0.001 (0) + [13C]O3-2 3.118e-08 2.184e-08 -7.506 -7.661 -0.155 (0) + CaH[13C]O[18O]O+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.638e-10 3.644e-10 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -136.313 -136.313 0.001 (0) +[14C](4) 9.972e-16 + H[14C]O3- 8.055e-16 7.369e-16 -15.094 -15.133 -0.039 (0) + [14C]O2 1.676e-16 1.679e-16 -15.776 -15.775 0.001 (0) + CaH[14C]O3+ 1.701e-17 1.560e-17 -16.769 -16.807 -0.037 (0) + H[14C][18O]O2- 1.607e-18 1.470e-18 -17.794 -17.833 -0.039 (0) + H[14C]O[18O]O- 1.607e-18 1.470e-18 -17.794 -17.833 -0.039 (0) + H[14C]O2[18O]- 1.607e-18 1.470e-18 -17.794 -17.833 -0.039 (0) + Ca[14C]O3 9.325e-19 9.340e-19 -18.030 -18.030 0.001 (0) + [14C]O[18O] 6.970e-19 6.981e-19 -18.157 -18.156 0.001 (0) + [14C]O3-2 4.783e-19 3.351e-19 -18.320 -18.475 -0.155 (0) + CaH[14C]O2[18O]+ 3.394e-20 3.113e-20 -19.469 -19.507 -0.037 (0) + CaH[14C][18O]O2+ 3.394e-20 3.113e-20 -19.469 -19.507 -0.037 (0) + CaH[14C]O[18O]O+ 3.394e-20 3.113e-20 -19.469 -19.507 -0.037 (0) + Ca[14C]O2[18O] 5.581e-21 5.590e-21 -20.253 -20.253 0.001 (0) + H[14C][18O]O[18O]- 3.206e-21 2.934e-21 -20.494 -20.533 -0.039 (0) + H[14C]O[18O]2- 3.206e-21 2.934e-21 -20.494 -20.533 -0.039 (0) + H[14C][18O]2O- 3.206e-21 2.934e-21 -20.494 -20.533 -0.039 (0) + [14C]O2[18O]-2 2.863e-21 2.006e-21 -20.543 -20.698 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 9.643e-17 + O[18O] 9.624e-17 9.640e-17 -16.017 -16.016 0.001 (0) + [18O]2 9.601e-20 9.617e-20 -19.018 -19.017 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.64 -125.50 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.67 -21.18 -1.50 [14C][18O]2 + [14C]H4(g) -133.45 -136.31 -2.86 [14C]H4 + [14C]O2(g) -14.31 -15.77 -1.47 [14C]O2 + [14C]O[18O](g) -16.69 -18.48 -1.79 [14C]O[18O] + [18O]2(g) -16.73 -19.02 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.84 -12.68 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.98 -7.28 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.77 -4.58 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.67 -9.98 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.68 -123.54 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.23 -39.38 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.72 -13.62 -2.89 O2 + O[18O](g) -13.42 -16.32 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 30. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 29. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.49e-06 5.49e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.38e-08 3.38e-08 6.76e-05 + Ca[13C]O[18O]2(s) 6.94e-11 6.94e-11 1.39e-07 + Ca[13C][18O]3(s) 4.75e-14 4.75e-14 9.50e-11 + Ca[14C]O3(s) 7.78e-17 7.78e-17 1.56e-13 + Ca[14C]O2[18O](s) 4.79e-19 4.79e-19 9.59e-16 + Ca[14C]O[18O]2(s) 9.84e-22 9.84e-22 1.97e-18 + Ca[14C][18O]3(s) 6.73e-25 6.72e-25 1.35e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.993 permil + R(13C) 1.11332e-02 -4.2015 permil + R(14C) 1.57297e-13 13.377 pmc + R(18O) H2O(l) 1.99518e-03 -4.9945 permil + R(18O) OH- 1.92122e-03 -41.882 permil + R(18O) H3O+ 2.04132e-03 18.013 permil + R(18O) O2(aq) 1.99518e-03 -4.9945 permil + R(13C) CO2(aq) 1.10536e-02 -11.328 permil + R(14C) CO2(aq) 1.55052e-13 13.186 pmc + R(18O) CO2(aq) 2.07915e-03 36.879 permil + R(18O) HCO3- 1.99518e-03 -4.9945 permil + R(13C) HCO3- 1.11497e-02 -2.7267 permil + R(14C) HCO3- 1.57761e-13 13.416 pmc + R(18O) CO3-2 1.99518e-03 -4.9945 permil + R(13C) CO3-2 1.11337e-02 -4.1579 permil + R(14C) CO3-2 1.57309e-13 13.378 pmc + R(18O) Calcite 2.05263e-03 23.652 permil + R(13C) Calcite 1.11718e-02 -0.75146 permil + R(14C) Calcite 1.58387e-13 13.47 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2334e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -7.6605e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6881e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.502e-05 6.483e-05 + [14C] 9.186e-16 9.159e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.113 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.554e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 26 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.414 -123.413 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 8.897e-40 + H2 4.448e-40 4.456e-40 -39.352 -39.351 0.001 (0) +O(0) 4.192e-14 + O2 2.088e-14 2.091e-14 -13.680 -13.680 0.001 (0) + O[18O] 8.331e-17 8.345e-17 -16.079 -16.079 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -125.371 -125.370 0.001 (0) +[13C](4) 6.502e-05 + H[13C]O3- 5.244e-05 4.798e-05 -4.280 -4.319 -0.039 (0) + [13C]O2 1.101e-05 1.103e-05 -4.958 -4.958 0.001 (0) + CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) + H[13C][18O]O2- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.577e-08 4.585e-08 -7.339 -7.339 0.001 (0) + [13C]O3-2 3.119e-08 2.185e-08 -7.506 -7.661 -0.155 (0) + CaH[13C][18O]O2+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.639e-10 3.645e-10 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -136.224 -136.223 0.001 (0) +[14C](4) 9.186e-16 + H[14C]O3- 7.420e-16 6.789e-16 -15.130 -15.168 -0.039 (0) + [14C]O2 1.544e-16 1.547e-16 -15.811 -15.811 0.001 (0) + CaH[14C]O3+ 1.567e-17 1.437e-17 -16.805 -16.842 -0.037 (0) + H[14C][18O]O2- 1.481e-18 1.354e-18 -17.830 -17.868 -0.039 (0) + H[14C]O[18O]O- 1.481e-18 1.354e-18 -17.830 -17.868 -0.039 (0) + H[14C]O2[18O]- 1.481e-18 1.354e-18 -17.830 -17.868 -0.039 (0) + Ca[14C]O3 8.590e-19 8.604e-19 -18.066 -18.065 0.001 (0) + [14C]O[18O] 6.421e-19 6.431e-19 -18.192 -18.192 0.001 (0) + [14C]O3-2 4.407e-19 3.087e-19 -18.356 -18.510 -0.155 (0) + CaH[14C]O2[18O]+ 3.126e-20 2.868e-20 -19.505 -19.542 -0.037 (0) + CaH[14C][18O]O2+ 3.126e-20 2.868e-20 -19.505 -19.542 -0.037 (0) + CaH[14C]O[18O]O+ 3.126e-20 2.868e-20 -19.505 -19.542 -0.037 (0) + Ca[14C]O2[18O] 5.142e-21 5.150e-21 -20.289 -20.288 0.001 (0) + H[14C]O[18O]2- 2.954e-21 2.702e-21 -20.530 -20.568 -0.039 (0) + H[14C][18O]2O- 2.954e-21 2.702e-21 -20.530 -20.568 -0.039 (0) + H[14C][18O]O[18O]- 2.954e-21 2.702e-21 -20.530 -20.568 -0.039 (0) + [14C]O2[18O]-2 2.638e-21 1.848e-21 -20.579 -20.733 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 8.347e-17 + O[18O] 8.331e-17 8.345e-17 -16.079 -16.079 0.001 (0) + [18O]2 8.311e-20 8.324e-20 -19.080 -19.080 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.51 -125.37 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.71 -21.21 -1.50 [14C][18O]2 + [14C]H4(g) -133.36 -136.22 -2.86 [14C]H4 + [14C]O2(g) -14.34 -15.81 -1.47 [14C]O2 + [14C]O[18O](g) -16.72 -18.51 -1.79 [14C]O[18O] + [18O]2(g) -16.79 -19.08 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.87 -12.72 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.02 -7.32 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.81 -4.62 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.71 -10.02 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.55 -123.41 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.20 -39.35 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.79 -13.68 -2.89 O2 + O[18O](g) -13.49 -16.38 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 31. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 30. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.49e-06 5.49e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.38e-08 3.38e-08 6.76e-05 + Ca[13C]O[18O]2(s) 6.94e-11 6.94e-11 1.39e-07 + Ca[13C][18O]3(s) 4.75e-14 4.75e-14 9.50e-11 + Ca[14C]O3(s) 7.17e-17 7.17e-17 1.43e-13 + Ca[14C]O2[18O](s) 4.42e-19 4.42e-19 8.83e-16 + Ca[14C]O[18O]2(s) 9.06e-22 9.06e-22 1.81e-18 + Ca[14C][18O]3(s) 6.20e-25 6.19e-25 1.24e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9929 permil + R(13C) 1.11357e-02 -3.9806 permil + R(14C) 1.44907e-13 12.323 pmc + R(18O) H2O(l) 1.99519e-03 -4.9944 permil + R(18O) OH- 1.92122e-03 -41.882 permil + R(18O) H3O+ 2.04132e-03 18.013 permil + R(18O) O2(aq) 1.99519e-03 -4.9944 permil + R(13C) CO2(aq) 1.10560e-02 -11.109 permil + R(14C) CO2(aq) 1.42838e-13 12.147 pmc + R(18O) CO2(aq) 2.07915e-03 36.879 permil + R(18O) HCO3- 1.99519e-03 -4.9944 permil + R(13C) HCO3- 1.11522e-02 -2.5055 permil + R(14C) HCO3- 1.45335e-13 12.36 pmc + R(18O) CO3-2 1.99519e-03 -4.9944 permil + R(13C) CO3-2 1.11362e-02 -3.937 permil + R(14C) CO3-2 1.44918e-13 12.324 pmc + R(18O) Calcite 2.05263e-03 23.652 permil + R(13C) Calcite 1.11743e-02 -0.52978 permil + R(14C) Calcite 1.45911e-13 12.409 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2389e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -8.8818e-13 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.685e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.503e-05 6.484e-05 + [14C] 8.462e-16 8.438e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.093 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.554e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 26 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.253 -123.252 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 9.763e-40 + H2 4.881e-40 4.889e-40 -39.311 -39.311 0.001 (0) +O(0) 3.482e-14 + O2 1.734e-14 1.737e-14 -13.761 -13.760 0.001 (0) + O[18O] 6.919e-17 6.930e-17 -16.160 -16.159 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -125.209 -125.208 0.001 (0) +[13C](4) 6.503e-05 + H[13C]O3- 5.245e-05 4.799e-05 -4.280 -4.319 -0.039 (0) + [13C]O2 1.101e-05 1.103e-05 -4.958 -4.958 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) + H[13C]O[18O]O- 1.047e-07 9.575e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.575e-08 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-07 9.575e-08 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.578e-08 4.586e-08 -7.339 -7.339 0.001 (0) + [13C]O3-2 3.119e-08 2.185e-08 -7.506 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.640e-10 3.646e-10 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -136.098 -136.097 0.001 (0) +[14C](4) 8.462e-16 + H[14C]O3- 6.836e-16 6.254e-16 -15.165 -15.204 -0.039 (0) + [14C]O2 1.422e-16 1.425e-16 -15.847 -15.846 0.001 (0) + CaH[14C]O3+ 1.444e-17 1.324e-17 -16.841 -16.878 -0.037 (0) + H[14C][18O]O2- 1.364e-18 1.248e-18 -17.865 -17.904 -0.039 (0) + H[14C]O[18O]O- 1.364e-18 1.248e-18 -17.865 -17.904 -0.039 (0) + H[14C]O2[18O]- 1.364e-18 1.248e-18 -17.865 -17.904 -0.039 (0) + Ca[14C]O3 7.913e-19 7.926e-19 -18.102 -18.101 0.001 (0) + [14C]O[18O] 5.915e-19 5.925e-19 -18.228 -18.227 0.001 (0) + [14C]O3-2 4.059e-19 2.844e-19 -18.392 -18.546 -0.155 (0) + CaH[14C]O2[18O]+ 2.880e-20 2.642e-20 -19.541 -19.578 -0.037 (0) + CaH[14C][18O]O2+ 2.880e-20 2.642e-20 -19.541 -19.578 -0.037 (0) + CaH[14C]O[18O]O+ 2.880e-20 2.642e-20 -19.541 -19.578 -0.037 (0) + Ca[14C]O2[18O] 4.737e-21 4.744e-21 -20.325 -20.324 0.001 (0) + H[14C][18O]2O- 2.721e-21 2.490e-21 -20.565 -20.604 -0.039 (0) + H[14C][18O]O[18O]- 2.721e-21 2.490e-21 -20.565 -20.604 -0.039 (0) + H[14C]O[18O]2- 2.721e-21 2.490e-21 -20.565 -20.604 -0.039 (0) + [14C]O2[18O]-2 2.430e-21 1.702e-21 -20.614 -20.769 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 6.933e-17 + O[18O] 6.919e-17 6.930e-17 -16.160 -16.159 0.001 (0) + [18O]2 6.902e-20 6.914e-20 -19.161 -19.160 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.35 -125.21 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.74 -21.25 -1.50 [14C][18O]2 + [14C]H4(g) -133.24 -136.10 -2.86 [14C]H4 + [14C]O2(g) -14.38 -15.85 -1.47 [14C]O2 + [14C]O[18O](g) -16.76 -18.55 -1.79 [14C]O[18O] + [18O]2(g) -16.87 -19.16 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.91 -12.75 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.05 -7.35 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.84 -4.65 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.74 -10.05 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.39 -123.25 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.16 -39.31 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.87 -13.76 -2.89 O2 + O[18O](g) -13.57 -16.46 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 32. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 31. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.49e-06 5.49e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.38e-08 3.38e-08 6.76e-05 + Ca[13C]O[18O]2(s) 6.94e-11 6.94e-11 1.39e-07 + Ca[13C][18O]3(s) 4.75e-14 4.75e-14 9.50e-11 + Ca[14C]O3(s) 6.61e-17 6.61e-17 1.32e-13 + Ca[14C]O2[18O](s) 4.07e-19 4.07e-19 8.14e-16 + Ca[14C]O[18O]2(s) 8.35e-22 8.35e-22 1.67e-18 + Ca[14C][18O]3(s) 5.71e-25 5.70e-25 1.14e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9927 permil + R(13C) 1.11380e-02 -3.777 permil + R(14C) 1.33492e-13 11.352 pmc + R(18O) H2O(l) 1.99519e-03 -4.9943 permil + R(18O) OH- 1.92122e-03 -41.881 permil + R(18O) H3O+ 2.04132e-03 18.014 permil + R(18O) O2(aq) 1.99519e-03 -4.9943 permil + R(13C) CO2(aq) 1.10583e-02 -10.907 permil + R(14C) CO2(aq) 1.31587e-13 11.19 pmc + R(18O) CO2(aq) 2.07915e-03 36.88 permil + R(18O) HCO3- 1.99519e-03 -4.9943 permil + R(13C) HCO3- 1.11545e-02 -2.3016 permil + R(14C) HCO3- 1.33887e-13 11.386 pmc + R(18O) CO3-2 1.99519e-03 -4.9943 permil + R(13C) CO3-2 1.11385e-02 -3.7334 permil + R(14C) CO3-2 1.33503e-13 11.353 pmc + R(18O) Calcite 2.05263e-03 23.652 permil + R(13C) Calcite 1.11766e-02 -0.3255 permil + R(14C) Calcite 1.34417e-13 11.431 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2419e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 0 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.4785e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.505e-05 6.486e-05 + [14C] 7.796e-16 7.773e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.060 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.554e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 23 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -122.993 -122.992 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 1.134e-39 + H2 5.669e-40 5.678e-40 -39.246 -39.246 0.001 (0) +O(0) 2.581e-14 + O2 1.285e-14 1.288e-14 -13.891 -13.890 0.001 (0) + O[18O] 5.130e-17 5.138e-17 -16.290 -16.289 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -124.949 -124.948 0.001 (0) +[13C](4) 6.505e-05 + H[13C]O3- 5.247e-05 4.800e-05 -4.280 -4.319 -0.039 (0) + [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) + H[13C]O2[18O]- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.579e-08 4.587e-08 -7.339 -7.339 0.001 (0) + [13C]O3-2 3.120e-08 2.186e-08 -7.506 -7.660 -0.155 (0) + CaH[13C]O[18O]O+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.868e-10 1.308e-10 -9.729 -9.883 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -135.874 -135.873 0.001 (0) +[14C](4) 7.796e-16 + H[14C]O3- 6.297e-16 5.761e-16 -15.201 -15.239 -0.039 (0) + [14C]O2 1.310e-16 1.313e-16 -15.883 -15.882 0.001 (0) + CaH[14C]O3+ 1.330e-17 1.220e-17 -16.876 -16.914 -0.037 (0) + H[14C][18O]O2- 1.256e-18 1.149e-18 -17.901 -17.939 -0.039 (0) + H[14C]O[18O]O- 1.256e-18 1.149e-18 -17.901 -17.939 -0.039 (0) + H[14C]O2[18O]- 1.256e-18 1.149e-18 -17.901 -17.939 -0.039 (0) + Ca[14C]O3 7.290e-19 7.302e-19 -18.137 -18.137 0.001 (0) + [14C]O[18O] 5.449e-19 5.458e-19 -18.264 -18.263 0.001 (0) + [14C]O3-2 3.740e-19 2.620e-19 -18.427 -18.582 -0.155 (0) + CaH[14C]O2[18O]+ 2.653e-20 2.434e-20 -19.576 -19.614 -0.037 (0) + CaH[14C][18O]O2+ 2.653e-20 2.434e-20 -19.576 -19.614 -0.037 (0) + CaH[14C]O[18O]O+ 2.653e-20 2.434e-20 -19.576 -19.614 -0.037 (0) + Ca[14C]O2[18O] 4.364e-21 4.371e-21 -20.360 -20.359 0.001 (0) + H[14C][18O]O[18O]- 2.507e-21 2.293e-21 -20.601 -20.640 -0.039 (0) + H[14C]O[18O]2- 2.507e-21 2.293e-21 -20.601 -20.640 -0.039 (0) + H[14C][18O]2O- 2.507e-21 2.293e-21 -20.601 -20.640 -0.039 (0) + [14C]O2[18O]-2 2.238e-21 1.568e-21 -20.650 -20.805 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 5.140e-17 + O[18O] 5.130e-17 5.138e-17 -16.290 -16.289 0.001 (0) + [18O]2 5.117e-20 5.126e-20 -19.291 -19.290 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.09 -124.95 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.78 -21.28 -1.50 [14C][18O]2 + [14C]H4(g) -133.01 -135.87 -2.86 [14C]H4 + [14C]O2(g) -14.41 -15.88 -1.47 [14C]O2 + [14C]O[18O](g) -16.79 -18.58 -1.79 [14C]O[18O] + [18O]2(g) -17.00 -19.29 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.94 -12.79 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.09 -7.39 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.88 -4.69 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.78 -10.09 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.13 -122.99 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.10 -39.25 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.00 -13.89 -2.89 O2 + O[18O](g) -13.70 -16.59 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 33. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 32. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.49e-06 5.49e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.38e-08 3.38e-08 6.77e-05 + Ca[13C]O[18O]2(s) 6.94e-11 6.94e-11 1.39e-07 + Ca[13C][18O]3(s) 4.75e-14 4.75e-14 9.50e-11 + Ca[14C]O3(s) 6.09e-17 6.09e-17 1.22e-13 + Ca[14C]O2[18O](s) 3.75e-19 3.75e-19 7.49e-16 + Ca[14C]O[18O]2(s) 7.69e-22 7.69e-22 1.54e-18 + Ca[14C][18O]3(s) 5.26e-25 5.25e-25 1.05e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9926 permil + R(13C) 1.11401e-02 -3.5895 permil + R(14C) 1.22977e-13 10.458 pmc + R(18O) H2O(l) 1.99519e-03 -4.9941 permil + R(18O) OH- 1.92122e-03 -41.881 permil + R(18O) H3O+ 2.04132e-03 18.014 permil + R(18O) O2(aq) 1.99519e-03 -4.9941 permil + R(13C) CO2(aq) 1.10603e-02 -10.72 permil + R(14C) CO2(aq) 1.21222e-13 10.309 pmc + R(18O) CO2(aq) 2.07915e-03 36.88 permil + R(18O) HCO3- 1.99519e-03 -4.9941 permil + R(13C) HCO3- 1.11566e-02 -2.1137 permil + R(14C) HCO3- 1.23340e-13 10.489 pmc + R(18O) CO3-2 1.99519e-03 -4.9941 permil + R(13C) CO3-2 1.11406e-02 -3.5458 permil + R(14C) CO3-2 1.22986e-13 10.459 pmc + R(18O) Calcite 2.05263e-03 23.652 permil + R(13C) Calcite 1.11787e-02 -0.13726 permil + R(14C) Calcite 1.23829e-13 10.531 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2782e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6761e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.506e-05 6.487e-05 + [14C] 7.182e-16 7.161e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 10.982 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.554e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 40 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -122.365 -122.364 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 1.627e-39 + H2 8.136e-40 8.150e-40 -39.090 -39.089 0.001 (0) +O(0) 1.253e-14 + O2 6.241e-15 6.251e-15 -14.205 -14.204 0.001 (0) + O[18O] 2.490e-17 2.494e-17 -16.604 -16.603 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -124.321 -124.321 0.001 (0) +[13C](4) 6.506e-05 + H[13C]O3- 5.248e-05 4.801e-05 -4.280 -4.319 -0.039 (0) + [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + H[13C][18O]O2- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.580e-08 4.587e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.121e-08 2.186e-08 -7.506 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -135.282 -135.281 0.001 (0) +[14C](4) 7.182e-16 + H[14C]O3- 5.801e-16 5.307e-16 -15.236 -15.275 -0.039 (0) + [14C]O2 1.207e-16 1.209e-16 -15.918 -15.918 0.001 (0) + CaH[14C]O3+ 1.225e-17 1.124e-17 -16.912 -16.949 -0.037 (0) + H[14C][18O]O2- 1.157e-18 1.059e-18 -17.936 -17.975 -0.039 (0) + H[14C]O[18O]O- 1.157e-18 1.059e-18 -17.936 -17.975 -0.039 (0) + H[14C]O2[18O]- 1.157e-18 1.059e-18 -17.936 -17.975 -0.039 (0) + Ca[14C]O3 6.716e-19 6.727e-19 -18.173 -18.172 0.001 (0) + [14C]O[18O] 5.020e-19 5.028e-19 -18.299 -18.299 0.001 (0) + [14C]O3-2 3.445e-19 2.413e-19 -18.463 -18.617 -0.155 (0) + CaH[14C]O2[18O]+ 2.444e-20 2.242e-20 -19.612 -19.649 -0.037 (0) + CaH[14C][18O]O2+ 2.444e-20 2.242e-20 -19.612 -19.649 -0.037 (0) + CaH[14C]O[18O]O+ 2.444e-20 2.242e-20 -19.612 -19.649 -0.037 (0) + Ca[14C]O2[18O] 4.020e-21 4.026e-21 -20.396 -20.395 0.001 (0) + H[14C]O[18O]2- 2.309e-21 2.113e-21 -20.637 -20.675 -0.039 (0) + H[14C][18O]2O- 2.309e-21 2.113e-21 -20.637 -20.675 -0.039 (0) + H[14C][18O]O[18O]- 2.309e-21 2.113e-21 -20.637 -20.675 -0.039 (0) + [14C]O2[18O]-2 2.062e-21 1.445e-21 -20.686 -20.840 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.495e-17 + O[18O] 2.490e-17 2.494e-17 -16.604 -16.603 0.001 (0) + [18O]2 2.484e-20 2.488e-20 -19.605 -19.604 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -121.46 -124.32 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.81 -21.32 -1.50 [14C][18O]2 + [14C]H4(g) -132.42 -135.28 -2.86 [14C]H4 + [14C]O2(g) -14.45 -15.92 -1.47 [14C]O2 + [14C]O[18O](g) -16.83 -18.62 -1.79 [14C]O[18O] + [18O]2(g) -17.31 -19.60 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.98 -12.82 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.13 -7.42 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.91 -4.72 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.81 -10.12 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -119.50 -122.36 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -35.94 -39.09 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.31 -14.20 -2.89 O2 + O[18O](g) -14.01 -16.90 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 34. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 33. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.49e-06 5.49e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.38e-08 3.38e-08 6.77e-05 + Ca[13C]O[18O]2(s) 6.95e-11 6.95e-11 1.39e-07 + Ca[13C][18O]3(s) 4.75e-14 4.75e-14 9.50e-11 + Ca[14C]O3(s) 5.61e-17 5.61e-17 1.12e-13 + Ca[14C]O2[18O](s) 3.45e-19 3.45e-19 6.90e-16 + Ca[14C]O[18O]2(s) 7.09e-22 7.09e-22 1.42e-18 + Ca[14C][18O]3(s) 4.85e-25 4.84e-25 9.70e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9925 permil + R(13C) 1.11420e-02 -3.4166 permil + R(14C) 1.13290e-13 9.6344 pmc + R(18O) H2O(l) 1.99519e-03 -4.994 permil + R(18O) OH- 1.92122e-03 -41.881 permil + R(18O) H3O+ 2.04132e-03 18.014 permil + R(18O) O2(aq) 1.99519e-03 -4.994 permil + R(13C) CO2(aq) 1.10623e-02 -10.549 permil + R(14C) CO2(aq) 1.11673e-13 9.4969 pmc + R(18O) CO2(aq) 2.07915e-03 36.88 permil + R(18O) HCO3- 1.99519e-03 -4.994 permil + R(13C) HCO3- 1.11585e-02 -1.9406 permil + R(14C) HCO3- 1.13625e-13 9.6629 pmc + R(18O) CO3-2 1.99519e-03 -4.994 permil + R(13C) CO3-2 1.11425e-02 -3.3729 permil + R(14C) CO3-2 1.13299e-13 9.6352 pmc + R(18O) Calcite 2.05263e-03 23.652 permil + R(13C) Calcite 1.11806e-02 0.036198 permil + R(14C) Calcite 1.14075e-13 9.7012 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2486e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -6.7724e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5983e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.507e-05 6.488e-05 + [14C] 6.616e-16 6.597e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 10.972 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.554e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 43 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -122.288 -122.287 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 1.701e-39 + H2 8.505e-40 8.519e-40 -39.070 -39.070 0.001 (0) +O(0) 1.147e-14 + O2 5.711e-15 5.721e-15 -14.243 -14.243 0.001 (0) + O[18O] 2.279e-17 2.283e-17 -16.642 -16.642 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -124.244 -124.244 0.001 (0) +[13C](4) 6.507e-05 + H[13C]O3- 5.248e-05 4.802e-05 -4.280 -4.319 -0.039 (0) + [13C]O2 1.102e-05 1.103e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + H[13C]O[18O]O- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.581e-08 4.588e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.121e-08 2.187e-08 -7.506 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -135.240 -135.240 0.001 (0) +[14C](4) 6.616e-16 + H[14C]O3- 5.344e-16 4.889e-16 -15.272 -15.311 -0.039 (0) + [14C]O2 1.112e-16 1.114e-16 -15.954 -15.953 0.001 (0) + CaH[14C]O3+ 1.129e-17 1.035e-17 -16.947 -16.985 -0.037 (0) + H[14C][18O]O2- 1.066e-18 9.755e-19 -17.972 -18.011 -0.039 (0) + H[14C]O[18O]O- 1.066e-18 9.755e-19 -17.972 -18.011 -0.039 (0) + H[14C]O2[18O]- 1.066e-18 9.755e-19 -17.972 -18.011 -0.039 (0) + Ca[14C]O3 6.187e-19 6.197e-19 -18.209 -18.208 0.001 (0) + [14C]O[18O] 4.624e-19 4.632e-19 -18.335 -18.334 0.001 (0) + [14C]O3-2 3.174e-19 2.223e-19 -18.498 -18.653 -0.155 (0) + CaH[14C]O2[18O]+ 2.252e-20 2.066e-20 -19.647 -19.685 -0.037 (0) + CaH[14C][18O]O2+ 2.252e-20 2.066e-20 -19.647 -19.685 -0.037 (0) + CaH[14C]O[18O]O+ 2.252e-20 2.066e-20 -19.647 -19.685 -0.037 (0) + Ca[14C]O2[18O] 3.703e-21 3.709e-21 -20.431 -20.431 0.001 (0) + H[14C][18O]2O- 2.127e-21 1.946e-21 -20.672 -20.711 -0.039 (0) + H[14C][18O]O[18O]- 2.127e-21 1.946e-21 -20.672 -20.711 -0.039 (0) + H[14C]O[18O]2- 2.127e-21 1.946e-21 -20.672 -20.711 -0.039 (0) + [14C]O2[18O]-2 1.900e-21 1.331e-21 -20.721 -20.876 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.284e-17 + O[18O] 2.279e-17 2.283e-17 -16.642 -16.642 0.001 (0) + [18O]2 2.273e-20 2.277e-20 -19.643 -19.643 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -121.38 -124.24 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.85 -21.35 -1.50 [14C][18O]2 + [14C]H4(g) -132.38 -135.24 -2.86 [14C]H4 + [14C]O2(g) -14.48 -15.95 -1.47 [14C]O2 + [14C]O[18O](g) -16.87 -18.65 -1.79 [14C]O[18O] + [18O]2(g) -17.35 -19.64 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.01 -12.86 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.16 -7.46 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.95 -4.76 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.85 -10.16 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -119.43 -122.29 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -35.92 -39.07 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.35 -14.24 -2.89 O2 + O[18O](g) -14.05 -16.94 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 35. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 34. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.38e-08 3.38e-08 6.77e-05 + Ca[13C]O[18O]2(s) 6.95e-11 6.95e-11 1.39e-07 + Ca[13C][18O]3(s) 4.75e-14 4.75e-14 9.51e-11 + Ca[14C]O3(s) 5.16e-17 5.16e-17 1.03e-13 + Ca[14C]O2[18O](s) 3.18e-19 3.18e-19 6.36e-16 + Ca[14C]O[18O]2(s) 6.53e-22 6.53e-22 1.31e-18 + Ca[14C][18O]3(s) 4.47e-25 4.46e-25 8.93e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9923 permil + R(13C) 1.11438e-02 -3.2573 permil + R(14C) 1.04366e-13 8.8755 pmc + R(18O) H2O(l) 1.99519e-03 -4.9939 permil + R(18O) OH- 1.92122e-03 -41.881 permil + R(18O) H3O+ 2.04132e-03 18.014 permil + R(18O) O2(aq) 1.99519e-03 -4.9939 permil + R(13C) CO2(aq) 1.10640e-02 -10.391 permil + R(14C) CO2(aq) 1.02877e-13 8.7488 pmc + R(18O) CO2(aq) 2.07915e-03 36.88 permil + R(18O) HCO3- 1.99519e-03 -4.9939 permil + R(13C) HCO3- 1.11603e-02 -1.7811 permil + R(14C) HCO3- 1.04674e-13 8.9017 pmc + R(18O) CO3-2 1.99519e-03 -4.9939 permil + R(13C) CO3-2 1.11443e-02 -3.2136 permil + R(14C) CO3-2 1.04374e-13 8.8762 pmc + R(18O) Calcite 2.05263e-03 23.652 permil + R(13C) Calcite 1.11824e-02 0.19604 permil + R(14C) Calcite 1.05089e-13 8.937 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2505e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6839e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.508e-05 6.489e-05 + [14C] 6.095e-16 6.077e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.072 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.554e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 32 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.090 -123.089 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 1.072e-39 + H2 5.361e-40 5.369e-40 -39.271 -39.270 0.001 (0) +O(0) 2.887e-14 + O2 1.438e-14 1.440e-14 -13.842 -13.842 0.001 (0) + O[18O] 5.737e-17 5.747e-17 -16.241 -16.241 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -125.046 -125.045 0.001 (0) +[13C](4) 6.508e-05 + H[13C]O3- 5.249e-05 4.802e-05 -4.280 -4.319 -0.039 (0) + [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + H[13C]O2[18O]- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.581e-08 4.589e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0) + CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.729 -9.883 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -136.078 -136.077 0.001 (0) +[14C](4) 6.095e-16 + H[14C]O3- 4.923e-16 4.504e-16 -15.308 -15.346 -0.039 (0) + [14C]O2 1.024e-16 1.026e-16 -15.990 -15.989 0.001 (0) + CaH[14C]O3+ 1.040e-17 9.537e-18 -16.983 -17.021 -0.037 (0) + H[14C][18O]O2- 9.823e-19 8.987e-19 -18.008 -18.046 -0.039 (0) + H[14C]O[18O]O- 9.823e-19 8.987e-19 -18.008 -18.046 -0.039 (0) + H[14C]O2[18O]- 9.823e-19 8.987e-19 -18.008 -18.046 -0.039 (0) + Ca[14C]O3 5.699e-19 5.709e-19 -18.244 -18.243 0.001 (0) + [14C]O[18O] 4.260e-19 4.267e-19 -18.371 -18.370 0.001 (0) + [14C]O3-2 2.924e-19 2.048e-19 -18.534 -18.689 -0.155 (0) + CaH[14C]O2[18O]+ 2.074e-20 1.903e-20 -19.683 -19.721 -0.037 (0) + CaH[14C][18O]O2+ 2.074e-20 1.903e-20 -19.683 -19.721 -0.037 (0) + CaH[14C]O[18O]O+ 2.074e-20 1.903e-20 -19.683 -19.721 -0.037 (0) + Ca[14C]O2[18O] 3.411e-21 3.417e-21 -20.467 -20.466 0.001 (0) + H[14C][18O]O[18O]- 1.960e-21 1.793e-21 -20.708 -20.746 -0.039 (0) + H[14C]O[18O]2- 1.960e-21 1.793e-21 -20.708 -20.746 -0.039 (0) + H[14C][18O]2O- 1.960e-21 1.793e-21 -20.708 -20.746 -0.039 (0) + [14C]O2[18O]-2 1.750e-21 1.226e-21 -20.757 -20.912 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 5.749e-17 + O[18O] 5.737e-17 5.747e-17 -16.241 -16.241 0.001 (0) + [18O]2 5.723e-20 5.733e-20 -19.242 -19.242 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.19 -125.05 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.89 -21.39 -1.50 [14C][18O]2 + [14C]H4(g) -133.22 -136.08 -2.86 [14C]H4 + [14C]O2(g) -14.52 -15.99 -1.47 [14C]O2 + [14C]O[18O](g) -16.90 -18.69 -1.79 [14C]O[18O] + [18O]2(g) -16.95 -19.24 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.05 -12.89 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.20 -7.49 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.99 -4.79 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.88 -10.19 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.23 -123.09 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.12 -39.27 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.95 -13.84 -2.89 O2 + O[18O](g) -13.65 -16.54 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 36. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 35. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.38e-08 3.38e-08 6.77e-05 + Ca[13C]O[18O]2(s) 6.95e-11 6.95e-11 1.39e-07 + Ca[13C][18O]3(s) 4.75e-14 4.75e-14 9.51e-11 + Ca[14C]O3(s) 4.76e-17 4.76e-17 9.52e-14 + Ca[14C]O2[18O](s) 2.93e-19 2.93e-19 5.86e-16 + Ca[14C]O[18O]2(s) 6.01e-22 6.01e-22 1.20e-18 + Ca[14C][18O]3(s) 4.11e-25 4.10e-25 8.23e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9922 permil + R(13C) 1.11454e-02 -3.1105 permil + R(14C) 9.61451e-14 8.1764 pmc + R(18O) H2O(l) 1.99519e-03 -4.9937 permil + R(18O) OH- 1.92122e-03 -41.881 permil + R(18O) H3O+ 2.04132e-03 18.014 permil + R(18O) O2(aq) 1.99519e-03 -4.9937 permil + R(13C) CO2(aq) 1.10657e-02 -10.245 permil + R(14C) CO2(aq) 9.47729e-14 8.0597 pmc + R(18O) CO2(aq) 2.07915e-03 36.88 permil + R(18O) HCO3- 1.99519e-03 -4.9937 permil + R(13C) HCO3- 1.11619e-02 -1.6341 permil + R(14C) HCO3- 9.64291e-14 8.2005 pmc + R(18O) CO3-2 1.99519e-03 -4.9937 permil + R(13C) CO3-2 1.11459e-02 -3.0668 permil + R(14C) CO3-2 9.61525e-14 8.177 pmc + R(18O) Calcite 2.05263e-03 23.653 permil + R(13C) Calcite 1.11840e-02 0.34333 permil + R(14C) Calcite 9.68115e-14 8.2331 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2532e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.695e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.509e-05 6.490e-05 + [14C] 5.615e-16 5.598e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.054 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.554e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 33 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -122.940 -122.940 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 1.169e-39 + H2 5.843e-40 5.853e-40 -39.233 -39.233 0.001 (0) +O(0) 2.430e-14 + O2 1.210e-14 1.212e-14 -13.917 -13.917 0.001 (0) + O[18O] 4.828e-17 4.836e-17 -16.316 -16.316 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -124.896 -124.896 0.001 (0) +[13C](4) 6.509e-05 + H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.318 -0.039 (0) + [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + H[13C][18O]O2- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.582e-08 4.590e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -135.964 -135.963 0.001 (0) +[14C](4) 5.615e-16 + H[14C]O3- 4.536e-16 4.149e-16 -15.343 -15.382 -0.039 (0) + [14C]O2 9.438e-17 9.453e-17 -16.025 -16.024 0.001 (0) + CaH[14C]O3+ 9.578e-18 8.786e-18 -17.019 -17.056 -0.037 (0) + H[14C][18O]O2- 9.049e-19 8.279e-19 -18.043 -18.082 -0.039 (0) + H[14C]O[18O]O- 9.049e-19 8.279e-19 -18.043 -18.082 -0.039 (0) + H[14C]O2[18O]- 9.049e-19 8.279e-19 -18.043 -18.082 -0.039 (0) + Ca[14C]O3 5.250e-19 5.259e-19 -18.280 -18.279 0.001 (0) + [14C]O[18O] 3.924e-19 3.931e-19 -18.406 -18.406 0.001 (0) + [14C]O3-2 2.693e-19 1.887e-19 -18.570 -18.724 -0.155 (0) + CaH[14C]O2[18O]+ 1.911e-20 1.753e-20 -19.719 -19.756 -0.037 (0) + CaH[14C][18O]O2+ 1.911e-20 1.753e-20 -19.719 -19.756 -0.037 (0) + CaH[14C]O[18O]O+ 1.911e-20 1.753e-20 -19.719 -19.756 -0.037 (0) + Ca[14C]O2[18O] 3.143e-21 3.148e-21 -20.503 -20.502 0.001 (0) + H[14C]O[18O]2- 1.805e-21 1.652e-21 -20.743 -20.782 -0.039 (0) + H[14C][18O]2O- 1.805e-21 1.652e-21 -20.743 -20.782 -0.039 (0) + H[14C][18O]O[18O]- 1.805e-21 1.652e-21 -20.743 -20.782 -0.039 (0) + [14C]O2[18O]-2 1.612e-21 1.129e-21 -20.793 -20.947 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 4.838e-17 + O[18O] 4.828e-17 4.836e-17 -16.316 -16.316 0.001 (0) + [18O]2 4.817e-20 4.824e-20 -19.317 -19.317 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.04 -124.90 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.92 -21.42 -1.50 [14C][18O]2 + [14C]H4(g) -133.10 -135.96 -2.86 [14C]H4 + [14C]O2(g) -14.56 -16.02 -1.47 [14C]O2 + [14C]O[18O](g) -16.94 -18.72 -1.79 [14C]O[18O] + [18O]2(g) -17.03 -19.32 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.08 -12.93 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.23 -7.53 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.02 -4.83 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.92 -10.23 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.08 -122.94 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.08 -39.23 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.02 -13.92 -2.89 O2 + O[18O](g) -13.72 -16.62 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 37. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 36. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.38e-08 3.38e-08 6.77e-05 + Ca[13C]O[18O]2(s) 6.95e-11 6.95e-11 1.39e-07 + Ca[13C][18O]3(s) 4.75e-14 4.75e-14 9.51e-11 + Ca[14C]O3(s) 4.38e-17 4.38e-17 8.77e-14 + Ca[14C]O2[18O](s) 2.70e-19 2.70e-19 5.40e-16 + Ca[14C]O[18O]2(s) 5.54e-22 5.54e-22 1.11e-18 + Ca[14C][18O]3(s) 3.79e-25 3.78e-25 7.58e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9921 permil + R(13C) 1.11469e-02 -2.9753 permil + R(14C) 8.85717e-14 7.5323 pmc + R(18O) H2O(l) 1.99519e-03 -4.9936 permil + R(18O) OH- 1.92122e-03 -41.881 permil + R(18O) H3O+ 2.04132e-03 18.014 permil + R(18O) O2(aq) 1.99519e-03 -4.9936 permil + R(13C) CO2(aq) 1.10672e-02 -10.111 permil + R(14C) CO2(aq) 8.73076e-14 7.4248 pmc + R(18O) CO2(aq) 2.07915e-03 36.88 permil + R(18O) HCO3- 1.99519e-03 -4.9936 permil + R(13C) HCO3- 1.11634e-02 -1.4986 permil + R(14C) HCO3- 8.88333e-14 7.5546 pmc + R(18O) CO3-2 1.99519e-03 -4.9936 permil + R(13C) CO3-2 1.11474e-02 -2.9316 permil + R(14C) CO3-2 8.85785e-14 7.5329 pmc + R(18O) Calcite 2.05263e-03 23.653 permil + R(13C) Calcite 1.11856e-02 0.47905 permil + R(14C) Calcite 8.91855e-14 7.5845 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2555e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7367e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.510e-05 6.491e-05 + [14C] 5.172e-16 5.157e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.136 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.554e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 36 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.596 -123.595 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 8.012e-40 + H2 4.006e-40 4.012e-40 -39.397 -39.397 0.001 (0) +O(0) 5.170e-14 + O2 2.575e-14 2.579e-14 -13.589 -13.589 0.001 (0) + O[18O] 1.027e-16 1.029e-16 -15.988 -15.988 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -125.552 -125.551 0.001 (0) +[13C](4) 6.510e-05 + H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) + [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + H[13C]O[18O]O- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.583e-08 4.590e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.438 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -136.655 -136.654 0.001 (0) +[14C](4) 5.172e-16 + H[14C]O3- 4.178e-16 3.823e-16 -15.379 -15.418 -0.039 (0) + [14C]O2 8.694e-17 8.708e-17 -16.061 -16.060 0.001 (0) + CaH[14C]O3+ 8.823e-18 8.094e-18 -17.054 -17.092 -0.037 (0) + H[14C][18O]O2- 8.336e-19 7.627e-19 -18.079 -18.118 -0.039 (0) + H[14C]O[18O]O- 8.336e-19 7.627e-19 -18.079 -18.118 -0.039 (0) + H[14C]O2[18O]- 8.336e-19 7.627e-19 -18.079 -18.118 -0.039 (0) + Ca[14C]O3 4.837e-19 4.845e-19 -18.315 -18.315 0.001 (0) + [14C]O[18O] 3.615e-19 3.621e-19 -18.442 -18.441 0.001 (0) + [14C]O3-2 2.481e-19 1.738e-19 -18.605 -18.760 -0.155 (0) + CaH[14C]O2[18O]+ 1.760e-20 1.615e-20 -19.754 -19.792 -0.037 (0) + CaH[14C][18O]O2+ 1.760e-20 1.615e-20 -19.754 -19.792 -0.037 (0) + CaH[14C]O[18O]O+ 1.760e-20 1.615e-20 -19.754 -19.792 -0.037 (0) + Ca[14C]O2[18O] 2.895e-21 2.900e-21 -20.538 -20.538 0.001 (0) + H[14C][18O]2O- 1.663e-21 1.522e-21 -20.779 -20.818 -0.039 (0) + H[14C][18O]O[18O]- 1.663e-21 1.522e-21 -20.779 -20.818 -0.039 (0) + H[14C]O[18O]2- 1.663e-21 1.522e-21 -20.779 -20.818 -0.039 (0) + [14C]O2[18O]-2 1.485e-21 1.040e-21 -20.828 -20.983 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.029e-16 + O[18O] 1.027e-16 1.029e-16 -15.988 -15.988 0.001 (0) + [18O]2 1.025e-19 1.027e-19 -18.989 -18.989 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.69 -125.55 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.96 -21.46 -1.50 [14C][18O]2 + [14C]H4(g) -133.79 -136.65 -2.86 [14C]H4 + [14C]O2(g) -14.59 -16.06 -1.47 [14C]O2 + [14C]O[18O](g) -16.97 -18.76 -1.79 [14C]O[18O] + [18O]2(g) -16.70 -18.99 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.12 -12.97 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.27 -7.57 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.06 -4.87 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.96 -10.27 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.74 -123.60 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.25 -39.40 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.70 -13.59 -2.89 O2 + O[18O](g) -13.40 -16.29 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 38. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 37. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.77e-05 + Ca[13C]O[18O]2(s) 6.95e-11 6.95e-11 1.39e-07 + Ca[13C][18O]3(s) 4.75e-14 4.75e-14 9.51e-11 + Ca[14C]O3(s) 4.04e-17 4.04e-17 8.08e-14 + Ca[14C]O2[18O](s) 2.49e-19 2.49e-19 4.97e-16 + Ca[14C]O[18O]2(s) 5.10e-22 5.10e-22 1.02e-18 + Ca[14C][18O]3(s) 3.49e-25 3.48e-25 6.98e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9919 permil + R(13C) 1.11483e-02 -2.8506 permil + R(14C) 8.15948e-14 6.939 pmc + R(18O) H2O(l) 1.99519e-03 -4.9934 permil + R(18O) OH- 1.92122e-03 -41.881 permil + R(18O) H3O+ 2.04132e-03 18.014 permil + R(18O) O2(aq) 1.99519e-03 -4.9934 permil + R(13C) CO2(aq) 1.10685e-02 -9.9868 permil + R(14C) CO2(aq) 8.04302e-14 6.84 pmc + R(18O) CO2(aq) 2.07915e-03 36.88 permil + R(18O) HCO3- 1.99519e-03 -4.9934 permil + R(13C) HCO3- 1.11648e-02 -1.3738 permil + R(14C) HCO3- 8.18358e-14 6.9595 pmc + R(18O) CO3-2 1.99519e-03 -4.9934 permil + R(13C) CO3-2 1.11488e-02 -2.8069 permil + R(14C) CO3-2 8.16011e-14 6.9395 pmc + R(18O) Calcite 2.05263e-03 23.653 permil + R(13C) Calcite 1.11870e-02 0.60412 permil + R(14C) Calcite 8.21603e-14 6.9871 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2249e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -7.6605e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7852e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.510e-05 6.491e-05 + [14C] 4.765e-16 4.751e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.175 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.554e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 24 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.909 -123.908 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 6.692e-40 + H2 3.346e-40 3.351e-40 -39.475 -39.475 0.001 (0) +O(0) 7.411e-14 + O2 3.691e-14 3.697e-14 -13.433 -13.432 0.001 (0) + O[18O] 1.473e-16 1.475e-16 -15.832 -15.831 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -125.865 -125.864 0.001 (0) +[13C](4) 6.510e-05 + H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) + [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.583e-08 4.591e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) + CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.004 -137.003 0.001 (0) +[14C](4) 4.765e-16 + H[14C]O3- 3.849e-16 3.521e-16 -15.415 -15.453 -0.039 (0) + [14C]O2 8.009e-17 8.022e-17 -16.096 -16.096 0.001 (0) + CaH[14C]O3+ 8.128e-18 7.456e-18 -17.090 -17.127 -0.037 (0) + H[14C][18O]O2- 7.680e-19 7.026e-19 -18.115 -18.153 -0.039 (0) + H[14C]O[18O]O- 7.680e-19 7.026e-19 -18.115 -18.153 -0.039 (0) + H[14C]O2[18O]- 7.680e-19 7.026e-19 -18.115 -18.153 -0.039 (0) + Ca[14C]O3 4.456e-19 4.463e-19 -18.351 -18.350 0.001 (0) + [14C]O[18O] 3.330e-19 3.336e-19 -18.477 -18.477 0.001 (0) + [14C]O3-2 2.286e-19 1.601e-19 -18.641 -18.796 -0.155 (0) + CaH[14C]O2[18O]+ 1.622e-20 1.488e-20 -19.790 -19.827 -0.037 (0) + CaH[14C][18O]O2+ 1.622e-20 1.488e-20 -19.790 -19.827 -0.037 (0) + CaH[14C]O[18O]O+ 1.622e-20 1.488e-20 -19.790 -19.827 -0.037 (0) + Ca[14C]O2[18O] 2.667e-21 2.671e-21 -20.574 -20.573 0.001 (0) + H[14C][18O]O[18O]- 1.532e-21 1.402e-21 -20.815 -20.853 -0.039 (0) + H[14C]O[18O]2- 1.532e-21 1.402e-21 -20.815 -20.853 -0.039 (0) + H[14C][18O]2O- 1.532e-21 1.402e-21 -20.815 -20.853 -0.039 (0) + [14C]O2[18O]-2 1.368e-21 9.585e-22 -20.864 -21.018 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.476e-16 + O[18O] 1.473e-16 1.475e-16 -15.832 -15.831 0.001 (0) + [18O]2 1.469e-19 1.472e-19 -18.833 -18.832 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.00 -125.86 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.99 -21.50 -1.50 [14C][18O]2 + [14C]H4(g) -134.14 -137.00 -2.86 [14C]H4 + [14C]O2(g) -14.63 -16.10 -1.47 [14C]O2 + [14C]O[18O](g) -17.01 -18.80 -1.79 [14C]O[18O] + [18O]2(g) -16.54 -18.83 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.16 -13.00 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.30 -7.60 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.09 -4.90 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.99 -10.30 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.05 -123.91 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.32 -39.47 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.54 -13.43 -2.89 O2 + O[18O](g) -13.24 -16.13 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 39. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 38. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.77e-05 + Ca[13C]O[18O]2(s) 6.95e-11 6.95e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.51e-11 + Ca[14C]O3(s) 3.72e-17 3.72e-17 7.44e-14 + Ca[14C]O2[18O](s) 2.29e-19 2.29e-19 4.58e-16 + Ca[14C]O[18O]2(s) 4.70e-22 4.70e-22 9.40e-19 + Ca[14C][18O]3(s) 3.22e-25 3.21e-25 6.43e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9918 permil + R(13C) 1.11496e-02 -2.7358 permil + R(14C) 7.51675e-14 6.3924 pmc + R(18O) H2O(l) 1.99519e-03 -4.9933 permil + R(18O) OH- 1.92122e-03 -41.881 permil + R(18O) H3O+ 2.04132e-03 18.015 permil + R(18O) O2(aq) 1.99519e-03 -4.9933 permil + R(13C) CO2(aq) 1.10698e-02 -9.8728 permil + R(14C) CO2(aq) 7.40947e-14 6.3012 pmc + R(18O) CO2(aq) 2.07915e-03 36.881 permil + R(18O) HCO3- 1.99519e-03 -4.9933 permil + R(13C) HCO3- 1.11661e-02 -1.2588 permil + R(14C) HCO3- 7.53895e-14 6.4113 pmc + R(18O) CO3-2 1.99519e-03 -4.9933 permil + R(13C) CO3-2 1.11501e-02 -2.6921 permil + R(14C) CO3-2 7.51733e-14 6.3929 pmc + R(18O) Calcite 2.05263e-03 23.653 permil + R(13C) Calcite 1.11882e-02 0.71937 permil + R(14C) Calcite 7.56884e-14 6.4367 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2607e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6643e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.511e-05 6.492e-05 + [14C] 4.390e-16 4.377e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.197 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.554e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 30 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.091 -124.090 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.089e-08 6.099e-08 -7.215 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 6.026e-40 + H2 3.013e-40 3.018e-40 -39.521 -39.520 0.001 (0) +O(0) 9.137e-14 + O2 4.550e-14 4.558e-14 -13.342 -13.341 0.001 (0) + O[18O] 1.816e-16 1.819e-16 -15.741 -15.740 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.047 -126.046 0.001 (0) +[13C](4) 6.511e-05 + H[13C]O3- 5.252e-05 4.805e-05 -4.280 -4.318 -0.039 (0) + [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + H[13C][18O]O2- 1.048e-07 9.587e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.587e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.587e-08 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.089e-08 6.099e-08 -7.215 -7.215 0.001 (0) + [13C]O[18O] 4.584e-08 4.591e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.221 -137.220 0.001 (0) +[14C](4) 4.390e-16 + H[14C]O3- 3.546e-16 3.244e-16 -15.450 -15.489 -0.039 (0) + [14C]O2 7.378e-17 7.390e-17 -16.132 -16.131 0.001 (0) + CaH[14C]O3+ 7.488e-18 6.869e-18 -17.126 -17.163 -0.037 (0) + H[14C][18O]O2- 7.075e-19 6.473e-19 -18.150 -18.189 -0.039 (0) + H[14C]O[18O]O- 7.075e-19 6.473e-19 -18.150 -18.189 -0.039 (0) + H[14C]O2[18O]- 7.075e-19 6.473e-19 -18.150 -18.189 -0.039 (0) + Ca[14C]O3 4.105e-19 4.112e-19 -18.387 -18.386 0.001 (0) + [14C]O[18O] 3.068e-19 3.073e-19 -18.513 -18.512 0.001 (0) + [14C]O3-2 2.106e-19 1.475e-19 -18.677 -18.831 -0.155 (0) + CaH[14C]O2[18O]+ 1.494e-20 1.370e-20 -19.826 -19.863 -0.037 (0) + CaH[14C][18O]O2+ 1.494e-20 1.370e-20 -19.826 -19.863 -0.037 (0) + CaH[14C]O[18O]O+ 1.494e-20 1.370e-20 -19.826 -19.863 -0.037 (0) + Ca[14C]O2[18O] 2.457e-21 2.461e-21 -20.610 -20.609 0.001 (0) + H[14C]O[18O]2- 1.412e-21 1.291e-21 -20.850 -20.889 -0.039 (0) + H[14C][18O]2O- 1.412e-21 1.291e-21 -20.850 -20.889 -0.039 (0) + H[14C][18O]O[18O]- 1.412e-21 1.291e-21 -20.850 -20.889 -0.039 (0) + [14C]O2[18O]-2 1.260e-21 8.830e-22 -20.899 -21.054 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.819e-16 + O[18O] 1.816e-16 1.819e-16 -15.741 -15.740 0.001 (0) + [18O]2 1.811e-19 1.814e-19 -18.742 -18.741 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.19 -126.05 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.03 -21.53 -1.50 [14C][18O]2 + [14C]H4(g) -134.36 -137.22 -2.86 [14C]H4 + [14C]O2(g) -14.66 -16.13 -1.47 [14C]O2 + [14C]O[18O](g) -17.04 -18.83 -1.79 [14C]O[18O] + [18O]2(g) -16.45 -18.74 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.19 -13.04 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.34 -7.64 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.13 -4.94 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.03 -10.34 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.23 -124.09 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.37 -39.52 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.45 -13.34 -2.89 O2 + O[18O](g) -13.15 -16.04 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 40. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 39. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.77e-05 + Ca[13C]O[18O]2(s) 6.95e-11 6.95e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.51e-11 + Ca[14C]O3(s) 3.43e-17 3.43e-17 6.85e-14 + Ca[14C]O2[18O](s) 2.11e-19 2.11e-19 4.22e-16 + Ca[14C]O[18O]2(s) 4.33e-22 4.33e-22 8.66e-19 + Ca[14C][18O]3(s) 2.96e-25 2.95e-25 5.93e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9916 permil + R(13C) 1.11508e-02 -2.6299 permil + R(14C) 6.92465e-14 5.8889 pmc + R(18O) H2O(l) 1.99519e-03 -4.9932 permil + R(18O) OH- 1.92122e-03 -41.88 permil + R(18O) H3O+ 2.04132e-03 18.015 permil + R(18O) O2(aq) 1.99519e-03 -4.9932 permil + R(13C) CO2(aq) 1.10710e-02 -9.7677 permil + R(14C) CO2(aq) 6.82581e-14 5.8048 pmc + R(18O) CO2(aq) 2.07915e-03 36.881 permil + R(18O) HCO3- 1.99519e-03 -4.9932 permil + R(13C) HCO3- 1.11673e-02 -1.1528 permil + R(14C) HCO3- 6.94510e-14 5.9063 pmc + R(18O) CO3-2 1.99519e-03 -4.9932 permil + R(13C) CO3-2 1.11513e-02 -2.5862 permil + R(14C) CO3-2 6.92518e-14 5.8893 pmc + R(18O) Calcite 2.05263e-03 23.653 permil + R(13C) Calcite 1.11894e-02 0.82557 permil + R(14C) Calcite 6.97264e-14 5.9297 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2647e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -6.5503e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7333e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.512e-05 6.493e-05 + [14C] 4.044e-16 4.032e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.194 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.554e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 30 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.064 -124.063 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.089e-08 6.099e-08 -7.215 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 6.122e-40 + H2 3.061e-40 3.066e-40 -39.514 -39.513 0.001 (0) +O(0) 8.855e-14 + O2 4.410e-14 4.417e-14 -13.356 -13.355 0.001 (0) + O[18O] 1.760e-16 1.763e-16 -15.755 -15.754 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.019 -126.019 0.001 (0) +[13C](4) 6.512e-05 + H[13C]O3- 5.253e-05 4.805e-05 -4.280 -4.318 -0.039 (0) + [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.992 -0.037 (0) + H[13C]O[18O]O- 1.048e-07 9.588e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.588e-08 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-07 9.588e-08 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.089e-08 6.099e-08 -7.215 -7.215 0.001 (0) + [13C]O[18O] 4.584e-08 4.592e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.124e-08 2.188e-08 -7.505 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.645e-10 3.651e-10 -9.438 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.870e-10 1.310e-10 -9.728 -9.883 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.229 -137.229 0.001 (0) +[14C](4) 4.044e-16 + H[14C]O3- 3.267e-16 2.989e-16 -15.486 -15.525 -0.039 (0) + [14C]O2 6.797e-17 6.808e-17 -16.168 -16.167 0.001 (0) + CaH[14C]O3+ 6.898e-18 6.328e-18 -17.161 -17.199 -0.037 (0) + H[14C][18O]O2- 6.518e-19 5.963e-19 -18.186 -18.225 -0.039 (0) + H[14C]O[18O]O- 6.518e-19 5.963e-19 -18.186 -18.225 -0.039 (0) + H[14C]O2[18O]- 6.518e-19 5.963e-19 -18.186 -18.225 -0.039 (0) + Ca[14C]O3 3.782e-19 3.788e-19 -18.422 -18.422 0.001 (0) + [14C]O[18O] 2.826e-19 2.831e-19 -18.549 -18.548 0.001 (0) + [14C]O3-2 1.940e-19 1.359e-19 -18.712 -18.867 -0.155 (0) + CaH[14C]O2[18O]+ 1.376e-20 1.263e-20 -19.861 -19.899 -0.037 (0) + CaH[14C][18O]O2+ 1.376e-20 1.263e-20 -19.861 -19.899 -0.037 (0) + CaH[14C]O[18O]O+ 1.376e-20 1.263e-20 -19.861 -19.899 -0.037 (0) + Ca[14C]O2[18O] 2.263e-21 2.267e-21 -20.645 -20.645 0.001 (0) + H[14C][18O]2O- 1.300e-21 1.190e-21 -20.886 -20.925 -0.039 (0) + H[14C][18O]O[18O]- 1.300e-21 1.190e-21 -20.886 -20.925 -0.039 (0) + H[14C]O[18O]2- 1.300e-21 1.190e-21 -20.886 -20.925 -0.039 (0) + [14C]O2[18O]-2 1.161e-21 8.134e-22 -20.935 -21.090 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.763e-16 + O[18O] 1.760e-16 1.763e-16 -15.755 -15.754 0.001 (0) + [18O]2 1.756e-19 1.758e-19 -18.756 -18.755 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.16 -126.02 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.06 -21.57 -1.50 [14C][18O]2 + [14C]H4(g) -134.37 -137.23 -2.86 [14C]H4 + [14C]O2(g) -14.70 -16.17 -1.47 [14C]O2 + [14C]O[18O](g) -17.08 -18.87 -1.79 [14C]O[18O] + [18O]2(g) -16.46 -18.75 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.23 -13.07 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.37 -7.67 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.16 -4.97 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.06 -10.37 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.20 -124.06 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.36 -39.51 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.46 -13.35 -2.89 O2 + O[18O](g) -13.16 -16.05 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 41. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 40. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.77e-05 + Ca[13C]O[18O]2(s) 6.95e-11 6.95e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.51e-11 + Ca[14C]O3(s) 3.16e-17 3.16e-17 6.31e-14 + Ca[14C]O2[18O](s) 1.94e-19 1.94e-19 3.89e-16 + Ca[14C]O[18O]2(s) 3.99e-22 3.99e-22 7.98e-19 + Ca[14C][18O]3(s) 2.73e-25 2.72e-25 5.46e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9915 permil + R(13C) 1.11519e-02 -2.5324 permil + R(14C) 6.37918e-14 5.425 pmc + R(18O) H2O(l) 1.99519e-03 -4.993 permil + R(18O) OH- 1.92122e-03 -41.88 permil + R(18O) H3O+ 2.04132e-03 18.015 permil + R(18O) O2(aq) 1.99519e-03 -4.993 permil + R(13C) CO2(aq) 1.10721e-02 -9.6709 permil + R(14C) CO2(aq) 6.28814e-14 5.3476 pmc + R(18O) CO2(aq) 2.07915e-03 36.881 permil + R(18O) HCO3- 1.99519e-03 -4.993 permil + R(13C) HCO3- 1.11684e-02 -1.0551 permil + R(14C) HCO3- 6.39802e-14 5.441 pmc + R(18O) CO3-2 1.99519e-03 -4.993 permil + R(13C) CO3-2 1.11524e-02 -2.4887 permil + R(14C) CO3-2 6.37967e-14 5.4254 pmc + R(18O) Calcite 2.05263e-03 23.653 permil + R(13C) Calcite 1.11905e-02 0.92343 permil + R(14C) Calcite 6.42339e-14 5.4626 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2384e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5901e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.513e-05 6.494e-05 + [14C] 3.725e-16 3.714e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.118 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.554e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 61 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.456 -123.455 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.090e-08 6.100e-08 -7.215 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 8.685e-40 + H2 4.343e-40 4.350e-40 -39.362 -39.362 0.001 (0) +O(0) 4.399e-14 + O2 2.191e-14 2.194e-14 -13.659 -13.659 0.001 (0) + O[18O] 8.742e-17 8.756e-17 -16.058 -16.058 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -125.412 -125.411 0.001 (0) +[13C](4) 6.513e-05 + H[13C]O3- 5.253e-05 4.806e-05 -4.280 -4.318 -0.039 (0) + [13C]O2 1.103e-05 1.104e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.048e-07 9.589e-08 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-07 9.589e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.589e-08 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.090e-08 6.100e-08 -7.215 -7.215 0.001 (0) + [13C]O[18O] 4.585e-08 4.592e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.124e-08 2.188e-08 -7.505 -7.660 -0.155 (0) + CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.645e-10 3.651e-10 -9.438 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.870e-10 1.310e-10 -9.728 -9.883 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -136.657 -136.657 0.001 (0) +[14C](4) 3.725e-16 + H[14C]O3- 3.009e-16 2.753e-16 -15.522 -15.560 -0.039 (0) + [14C]O2 6.262e-17 6.272e-17 -16.203 -16.203 0.001 (0) + CaH[14C]O3+ 6.355e-18 5.829e-18 -17.197 -17.234 -0.037 (0) + H[14C][18O]O2- 6.004e-19 5.493e-19 -18.222 -18.260 -0.039 (0) + H[14C]O[18O]O- 6.004e-19 5.493e-19 -18.222 -18.260 -0.039 (0) + H[14C]O2[18O]- 6.004e-19 5.493e-19 -18.222 -18.260 -0.039 (0) + Ca[14C]O3 3.484e-19 3.489e-19 -18.458 -18.457 0.001 (0) + [14C]O[18O] 2.604e-19 2.608e-19 -18.584 -18.584 0.001 (0) + [14C]O3-2 1.787e-19 1.252e-19 -18.748 -18.902 -0.155 (0) + CaH[14C]O2[18O]+ 1.268e-20 1.163e-20 -19.897 -19.934 -0.037 (0) + CaH[14C][18O]O2+ 1.268e-20 1.163e-20 -19.897 -19.934 -0.037 (0) + CaH[14C]O[18O]O+ 1.268e-20 1.163e-20 -19.897 -19.934 -0.037 (0) + Ca[14C]O2[18O] 2.085e-21 2.089e-21 -20.681 -20.680 0.001 (0) + H[14C][18O]O[18O]- 1.198e-21 1.096e-21 -20.922 -20.960 -0.039 (0) + H[14C]O[18O]2- 1.198e-21 1.096e-21 -20.922 -20.960 -0.039 (0) + H[14C][18O]2O- 1.198e-21 1.096e-21 -20.922 -20.960 -0.039 (0) + [14C]O2[18O]-2 1.070e-21 7.493e-22 -20.971 -21.125 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 8.760e-17 + O[18O] 8.742e-17 8.756e-17 -16.058 -16.058 0.001 (0) + [18O]2 8.721e-20 8.735e-20 -19.059 -19.059 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.55 -125.41 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.10 -21.60 -1.50 [14C][18O]2 + [14C]H4(g) -133.80 -136.66 -2.86 [14C]H4 + [14C]O2(g) -14.73 -16.20 -1.47 [14C]O2 + [14C]O[18O](g) -17.12 -18.90 -1.79 [14C]O[18O] + [18O]2(g) -16.77 -19.06 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.26 -13.11 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.41 -7.71 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.20 -5.01 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.10 -10.41 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.60 -123.46 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.21 -39.36 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.77 -13.66 -2.89 O2 + O[18O](g) -13.47 -16.36 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 42. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 41. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.77e-05 + Ca[13C]O[18O]2(s) 6.95e-11 6.95e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.51e-11 + Ca[14C]O3(s) 2.91e-17 2.91e-17 5.82e-14 + Ca[14C]O2[18O](s) 1.79e-19 1.79e-19 3.58e-16 + Ca[14C]O[18O]2(s) 3.68e-22 3.68e-22 7.35e-19 + Ca[14C][18O]3(s) 2.51e-25 2.50e-25 5.03e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9914 permil + R(13C) 1.11529e-02 -2.4426 permil + R(14C) 5.87668e-14 4.9977 pmc + R(18O) H2O(l) 1.99519e-03 -4.9929 permil + R(18O) OH- 1.92122e-03 -41.88 permil + R(18O) H3O+ 2.04132e-03 18.015 permil + R(18O) O2(aq) 1.99519e-03 -4.9929 permil + R(13C) CO2(aq) 1.10731e-02 -9.5817 permil + R(14C) CO2(aq) 5.79281e-14 4.9263 pmc + R(18O) CO2(aq) 2.07915e-03 36.881 permil + R(18O) HCO3- 1.99519e-03 -4.9929 permil + R(13C) HCO3- 1.11694e-02 -0.96514 permil + R(14C) HCO3- 5.89404e-14 5.0124 pmc + R(18O) CO3-2 1.99519e-03 -4.9929 permil + R(13C) CO3-2 1.11534e-02 -2.3988 permil + R(14C) CO3-2 5.87714e-14 4.998 pmc + R(18O) Calcite 2.05263e-03 23.653 permil + R(13C) Calcite 1.11915e-02 1.0136 permil + R(14C) Calcite 5.91741e-14 5.0323 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2443e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -6.3283e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6913e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.513e-05 6.494e-05 + [14C] 3.432e-16 3.422e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 10.892 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.554e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 46 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -121.649 -121.649 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.090e-08 6.100e-08 -7.215 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 2.457e-39 + H2 1.229e-39 1.231e-39 -38.911 -38.910 0.001 (0) +O(0) 5.496e-15 + O2 2.737e-15 2.742e-15 -14.563 -14.562 0.001 (0) + O[18O] 1.092e-17 1.094e-17 -16.962 -16.961 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -123.605 -123.604 0.001 (0) +[13C](4) 6.513e-05 + H[13C]O3- 5.253e-05 4.806e-05 -4.280 -4.318 -0.039 (0) + [13C]O2 1.103e-05 1.104e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + H[13C][18O]O2- 1.048e-07 9.589e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.589e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.589e-08 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.090e-08 6.100e-08 -7.215 -7.215 0.001 (0) + [13C]O[18O] 4.585e-08 4.593e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.124e-08 2.189e-08 -7.505 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.645e-10 3.651e-10 -9.438 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.870e-10 1.310e-10 -9.728 -9.883 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -134.886 -134.886 0.001 (0) +[14C](4) 3.432e-16 + H[14C]O3- 2.772e-16 2.536e-16 -15.557 -15.596 -0.039 (0) + [14C]O2 5.768e-17 5.778e-17 -16.239 -16.238 0.001 (0) + CaH[14C]O3+ 5.854e-18 5.370e-18 -17.233 -17.270 -0.037 (0) + H[14C][18O]O2- 5.531e-19 5.060e-19 -18.257 -18.296 -0.039 (0) + H[14C]O[18O]O- 5.531e-19 5.060e-19 -18.257 -18.296 -0.039 (0) + H[14C]O2[18O]- 5.531e-19 5.060e-19 -18.257 -18.296 -0.039 (0) + Ca[14C]O3 3.209e-19 3.215e-19 -18.494 -18.493 0.001 (0) + [14C]O[18O] 2.399e-19 2.403e-19 -18.620 -18.619 0.001 (0) + [14C]O3-2 1.646e-19 1.153e-19 -18.783 -18.938 -0.155 (0) + CaH[14C]O2[18O]+ 1.168e-20 1.071e-20 -19.933 -19.970 -0.037 (0) + CaH[14C][18O]O2+ 1.168e-20 1.071e-20 -19.933 -19.970 -0.037 (0) + CaH[14C]O[18O]O+ 1.168e-20 1.071e-20 -19.933 -19.970 -0.037 (0) + Ca[14C]O2[18O] 1.921e-21 1.924e-21 -20.716 -20.716 0.001 (0) + H[14C]O[18O]2- 1.104e-21 1.010e-21 -20.957 -20.996 -0.039 (0) + H[14C][18O]2O- 1.104e-21 1.010e-21 -20.957 -20.996 -0.039 (0) + H[14C][18O]O[18O]- 1.104e-21 1.010e-21 -20.957 -20.996 -0.039 (0) + [14C]O2[18O]-2 9.854e-22 6.903e-22 -21.006 -21.161 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.094e-17 + O[18O] 1.092e-17 1.094e-17 -16.962 -16.961 0.001 (0) + [18O]2 1.090e-20 1.091e-20 -19.963 -19.962 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -120.74 -123.60 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.13 -21.64 -1.50 [14C][18O]2 + [14C]H4(g) -132.03 -134.89 -2.86 [14C]H4 + [14C]O2(g) -14.77 -16.24 -1.47 [14C]O2 + [14C]O[18O](g) -17.15 -18.94 -1.79 [14C]O[18O] + [18O]2(g) -17.67 -19.96 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.30 -13.14 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.45 -7.74 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.24 -5.04 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.13 -10.44 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -118.79 -121.65 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -35.76 -38.91 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.67 -14.56 -2.89 O2 + O[18O](g) -14.37 -17.26 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 43. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 42. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.77e-05 + Ca[13C]O[18O]2(s) 6.95e-11 6.95e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.51e-11 + Ca[14C]O3(s) 2.68e-17 2.68e-17 5.36e-14 + Ca[14C]O2[18O](s) 1.65e-19 1.65e-19 3.30e-16 + Ca[14C]O[18O]2(s) 3.39e-22 3.39e-22 6.77e-19 + Ca[14C][18O]3(s) 2.32e-25 2.31e-25 4.63e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9912 permil + R(13C) 1.11538e-02 -2.3598 permil + R(14C) 5.41377e-14 4.604 pmc + R(18O) H2O(l) 1.99519e-03 -4.9927 permil + R(18O) OH- 1.92122e-03 -41.88 permil + R(18O) H3O+ 2.04132e-03 18.015 permil + R(13C) CO2(aq) 1.10740e-02 -9.4994 permil + R(14C) CO2(aq) 5.33650e-14 4.5383 pmc + R(18O) CO2(aq) 2.07915e-03 36.881 permil + R(18O) HCO3- 1.99519e-03 -4.9927 permil + R(13C) HCO3- 1.11703e-02 -0.88221 permil + R(14C) HCO3- 5.42976e-14 4.6176 pmc + R(18O) CO3-2 1.99519e-03 -4.9927 permil + R(13C) CO3-2 1.11543e-02 -2.316 permil + R(14C) CO3-2 5.41419e-14 4.6043 pmc + R(13C) CH4(aq) 1.10740e-02 -9.4994 permil + R(14C) CH4(aq) 5.33650e-14 4.5383 pmc + R(18O) Calcite 2.05263e-03 23.654 permil + R(13C) Calcite 1.11925e-02 1.0967 permil + R(14C) Calcite 5.45129e-14 4.6359 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -6.5503e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6557e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 2.4425e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -7.3275e-12 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.514e-05 6.495e-05 + [14C] 3.162e-16 3.152e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.091 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.554e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 39 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 1.644e-26 + CH4 1.644e-26 1.646e-26 -25.784 -25.783 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.091e-08 6.101e-08 -7.215 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 2.274e-15 + H2 1.137e-15 1.139e-15 -14.944 -14.944 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -62.495 -62.495 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -64.894 -64.894 0.001 (0) +[13C](-4) 1.820e-28 + [13C]H4 1.820e-28 1.823e-28 -27.740 -27.739 0.001 (0) +[13C](4) 6.514e-05 + H[13C]O3- 5.254e-05 4.807e-05 -4.280 -4.318 -0.039 (0) + [13C]O2 1.103e-05 1.105e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + H[13C]O[18O]O- 1.048e-07 9.590e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.590e-08 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-07 9.590e-08 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.091e-08 6.101e-08 -7.215 -7.215 0.001 (0) + [13C]O[18O] 4.586e-08 4.593e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.124e-08 2.189e-08 -7.505 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.646e-10 3.652e-10 -9.438 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.870e-10 1.310e-10 -9.728 -9.883 -0.155 (0) +[14C](-4) 8.772e-40 + [14C]H4 8.772e-40 8.786e-40 -39.057 -39.056 0.001 (0) +[14C](4) 3.162e-16 + H[14C]O3- 2.554e-16 2.336e-16 -15.593 -15.631 -0.039 (0) + [14C]O2 5.314e-17 5.323e-17 -16.275 -16.274 0.001 (0) + CaH[14C]O3+ 5.393e-18 4.947e-18 -17.268 -17.306 -0.037 (0) + H[14C][18O]O2- 5.095e-19 4.662e-19 -18.293 -18.331 -0.039 (0) + H[14C]O[18O]O- 5.095e-19 4.662e-19 -18.293 -18.331 -0.039 (0) + H[14C]O2[18O]- 5.095e-19 4.662e-19 -18.293 -18.331 -0.039 (0) + Ca[14C]O3 2.956e-19 2.961e-19 -18.529 -18.529 0.001 (0) + [14C]O[18O] 2.210e-19 2.213e-19 -18.656 -18.655 0.001 (0) + [14C]O3-2 1.517e-19 1.062e-19 -18.819 -18.974 -0.155 (0) + CaH[14C]O2[18O]+ 1.076e-20 9.870e-21 -19.968 -20.006 -0.037 (0) + CaH[14C][18O]O2+ 1.076e-20 9.870e-21 -19.968 -20.006 -0.037 (0) + CaH[14C]O[18O]O+ 1.076e-20 9.870e-21 -19.968 -20.006 -0.037 (0) + Ca[14C]O2[18O] 1.770e-21 1.773e-21 -20.752 -20.751 0.001 (0) + H[14C][18O]2O- 1.017e-21 9.301e-22 -20.993 -21.031 -0.039 (0) + H[14C][18O]O[18O]- 1.017e-21 9.301e-22 -20.993 -21.031 -0.039 (0) + H[14C]O[18O]2- 1.017e-21 9.301e-22 -20.993 -21.031 -0.039 (0) + [14C]O2[18O]-2 9.078e-22 6.359e-22 -21.042 -21.197 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -64.894 -64.894 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -67.895 -67.895 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -24.88 -27.74 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.17 -21.67 -1.50 [14C][18O]2 + [14C]H4(g) -36.20 -39.06 -2.86 [14C]H4 + [14C]O2(g) -14.81 -16.27 -1.47 [14C]O2 + [14C]O[18O](g) -17.19 -18.97 -1.79 [14C]O[18O] + [18O]2(g) -65.60 -67.89 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.33 -13.18 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.48 -7.78 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.27 -5.08 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.17 -10.48 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -22.92 -25.78 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -11.79 -14.94 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -59.60 -62.49 -2.89 O2 + O[18O](g) -62.30 -65.19 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 44. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 43. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.77e-05 + Ca[13C]O[18O]2(s) 6.95e-11 6.95e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.51e-11 + Ca[14C]O3(s) 2.47e-17 2.47e-17 4.94e-14 + Ca[14C]O2[18O](s) 1.52e-19 1.52e-19 3.04e-16 + Ca[14C]O[18O]2(s) 3.12e-22 3.12e-22 6.24e-19 + Ca[14C][18O]3(s) 2.13e-25 2.12e-25 4.27e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9911 permil + R(13C) 1.11547e-02 -2.2834 permil + R(14C) 4.98732e-14 4.2413 pmc + R(18O) H2O(l) 1.99519e-03 -4.9926 permil + R(18O) OH- 1.92122e-03 -41.88 permil + R(18O) H3O+ 2.04132e-03 18.015 permil + R(18O) O2(aq) 1.99519e-03 -4.9926 permil + R(13C) CO2(aq) 1.10748e-02 -9.4237 permil + R(14C) CO2(aq) 4.91614e-14 4.1808 pmc + R(18O) CO2(aq) 2.07915e-03 36.881 permil + R(18O) HCO3- 1.99519e-03 -4.9926 permil + R(13C) HCO3- 1.11712e-02 -0.80578 permil + R(14C) HCO3- 5.00205e-14 4.2539 pmc + R(18O) CO3-2 1.99519e-03 -4.9926 permil + R(13C) CO3-2 1.11552e-02 -2.2397 permil + R(14C) CO3-2 4.98770e-14 4.2416 pmc + R(18O) Calcite 2.05263e-03 23.654 permil + R(13C) Calcite 1.11933e-02 1.1733 permil + R(14C) Calcite 5.02188e-14 4.2707 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2305e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.8278e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.514e-05 6.495e-05 + [14C] 2.913e-16 2.904e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 10.882 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.554e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 54 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -121.564 -121.564 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.091e-08 6.101e-08 -7.215 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 2.580e-39 + H2 1.290e-39 1.292e-39 -38.889 -38.889 0.001 (0) +O(0) 4.984e-15 + O2 2.482e-15 2.486e-15 -14.605 -14.604 0.001 (0) + O[18O] 9.904e-18 9.920e-18 -17.004 -17.003 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -123.520 -123.519 0.001 (0) +[13C](4) 6.514e-05 + H[13C]O3- 5.254e-05 4.807e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.048e-07 9.591e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-07 9.591e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.591e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.091e-08 6.101e-08 -7.215 -7.215 0.001 (0) + [13C]O[18O] 4.586e-08 4.593e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.125e-08 2.189e-08 -7.505 -7.660 -0.155 (0) + CaH[13C]O[18O]O+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.646e-10 3.652e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.092e-10 1.914e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.870e-10 1.310e-10 -9.728 -9.883 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -134.873 -134.872 0.001 (0) +[14C](4) 2.913e-16 + H[14C]O3- 2.353e-16 2.152e-16 -15.628 -15.667 -0.039 (0) + [14C]O2 4.895e-17 4.904e-17 -16.310 -16.309 0.001 (0) + CaH[14C]O3+ 4.968e-18 4.557e-18 -17.304 -17.341 -0.037 (0) + H[14C][18O]O2- 4.694e-19 4.294e-19 -18.328 -18.367 -0.039 (0) + H[14C]O[18O]O- 4.694e-19 4.294e-19 -18.328 -18.367 -0.039 (0) + H[14C]O2[18O]- 4.694e-19 4.294e-19 -18.328 -18.367 -0.039 (0) + Ca[14C]O3 2.724e-19 2.728e-19 -18.565 -18.564 0.001 (0) + [14C]O[18O] 2.036e-19 2.039e-19 -18.691 -18.691 0.001 (0) + [14C]O3-2 1.397e-19 9.788e-20 -18.855 -19.009 -0.155 (0) + CaH[14C]O2[18O]+ 9.912e-21 9.093e-21 -20.004 -20.041 -0.037 (0) + CaH[14C][18O]O2+ 9.912e-21 9.093e-21 -20.004 -20.041 -0.037 (0) + CaH[14C]O[18O]O+ 9.912e-21 9.093e-21 -20.004 -20.041 -0.037 (0) + Ca[14C]O2[18O] 1.630e-21 1.633e-21 -20.788 -20.787 0.001 (0) + H[14C][18O]O[18O]- 9.366e-22 8.568e-22 -21.028 -21.067 -0.039 (0) + H[14C]O[18O]2- 9.366e-22 8.568e-22 -21.028 -21.067 -0.039 (0) + H[14C][18O]2O- 9.366e-22 8.568e-22 -21.028 -21.067 -0.039 (0) + [14C]O2[18O]-2 8.363e-22 5.858e-22 -21.078 -21.232 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 9.924e-18 + O[18O] 9.904e-18 9.920e-18 -17.004 -17.003 0.001 (0) + [18O]2 9.880e-21 9.896e-21 -20.005 -20.005 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -120.66 -123.52 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.21 -21.71 -1.50 [14C][18O]2 + [14C]H4(g) -132.01 -134.87 -2.86 [14C]H4 + [14C]O2(g) -14.84 -16.31 -1.47 [14C]O2 + [14C]O[18O](g) -17.22 -19.01 -1.79 [14C]O[18O] + [18O]2(g) -17.71 -20.00 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.37 -13.22 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.52 -7.82 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.31 -5.11 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.20 -10.52 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -118.70 -121.56 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -35.74 -38.89 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.71 -14.60 -2.89 O2 + O[18O](g) -14.41 -17.30 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 45. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 44. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.95e-11 6.95e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 2.27e-17 2.27e-17 4.55e-14 + Ca[14C]O2[18O](s) 1.40e-19 1.40e-19 2.80e-16 + Ca[14C]O[18O]2(s) 2.87e-22 2.87e-22 5.75e-19 + Ca[14C][18O]3(s) 1.97e-25 1.96e-25 3.93e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9909 permil + R(13C) 1.11555e-02 -2.2131 permil + R(14C) 4.59446e-14 3.9072 pmc + R(18O) H2O(l) 1.99519e-03 -4.9925 permil + R(18O) OH- 1.92122e-03 -41.88 permil + R(18O) H3O+ 2.04132e-03 18.015 permil + R(18O) O2(aq) 1.99519e-03 -4.9925 permil + R(13C) CO2(aq) 1.10756e-02 -9.3539 permil + R(14C) CO2(aq) 4.52889e-14 3.8515 pmc + R(18O) CO2(aq) 2.07915e-03 36.881 permil + R(18O) HCO3- 1.99519e-03 -4.9925 permil + R(13C) HCO3- 1.11720e-02 -0.73536 permil + R(14C) HCO3- 4.60803e-14 3.9188 pmc + R(18O) CO3-2 1.99519e-03 -4.9925 permil + R(13C) CO3-2 1.11559e-02 -2.1694 permil + R(14C) CO3-2 4.59481e-14 3.9075 pmc + R(18O) Calcite 2.05263e-03 23.654 permil + R(13C) Calcite 1.11941e-02 1.2438 permil + R(14C) Calcite 4.62630e-14 3.9343 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2736e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7608e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.515e-05 6.496e-05 + [14C] 2.683e-16 2.675e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.013 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.554e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 34 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -122.612 -122.612 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.092e-08 6.102e-08 -7.215 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 1.412e-39 + H2 7.058e-40 7.069e-40 -39.151 -39.151 0.001 (0) +O(0) 1.665e-14 + O2 8.294e-15 8.308e-15 -14.081 -14.081 0.001 (0) + O[18O] 3.310e-17 3.315e-17 -16.480 -16.479 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -124.568 -124.567 0.001 (0) +[13C](4) 6.515e-05 + H[13C]O3- 5.255e-05 4.807e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + H[13C][18O]O2- 1.048e-07 9.592e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.592e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.592e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.092e-08 6.102e-08 -7.215 -7.215 0.001 (0) + [13C]O[18O] 4.586e-08 4.594e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.125e-08 2.189e-08 -7.505 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.646e-10 3.652e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.870e-10 1.310e-10 -9.728 -9.883 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -135.956 -135.956 0.001 (0) +[14C](4) 2.683e-16 + H[14C]O3- 2.167e-16 1.983e-16 -15.664 -15.703 -0.039 (0) + [14C]O2 4.510e-17 4.517e-17 -16.346 -16.345 0.001 (0) + CaH[14C]O3+ 4.577e-18 4.198e-18 -17.339 -17.377 -0.037 (0) + H[14C][18O]O2- 4.324e-19 3.956e-19 -18.364 -18.403 -0.039 (0) + H[14C]O[18O]O- 4.324e-19 3.956e-19 -18.364 -18.403 -0.039 (0) + H[14C]O2[18O]- 4.324e-19 3.956e-19 -18.364 -18.403 -0.039 (0) + Ca[14C]O3 2.509e-19 2.513e-19 -18.600 -18.600 0.001 (0) + [14C]O[18O] 1.875e-19 1.878e-19 -18.727 -18.726 0.001 (0) + [14C]O3-2 1.287e-19 9.017e-20 -18.890 -19.045 -0.155 (0) + CaH[14C]O2[18O]+ 9.132e-21 8.377e-21 -20.039 -20.077 -0.037 (0) + CaH[14C][18O]O2+ 9.132e-21 8.377e-21 -20.039 -20.077 -0.037 (0) + CaH[14C]O[18O]O+ 9.132e-21 8.377e-21 -20.039 -20.077 -0.037 (0) + Ca[14C]O2[18O] 1.502e-21 1.504e-21 -20.823 -20.823 0.001 (0) + H[14C]O[18O]2- 8.628e-22 7.893e-22 -21.064 -21.103 -0.039 (0) + H[14C][18O]2O- 8.628e-22 7.893e-22 -21.064 -21.103 -0.039 (0) + H[14C][18O]O[18O]- 8.628e-22 7.893e-22 -21.064 -21.103 -0.039 (0) + [14C]O2[18O]-2 7.704e-22 5.397e-22 -21.113 -21.268 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 3.316e-17 + O[18O] 3.310e-17 3.315e-17 -16.480 -16.479 0.001 (0) + [18O]2 3.302e-20 3.307e-20 -19.481 -19.481 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -121.71 -124.57 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.24 -21.75 -1.50 [14C][18O]2 + [14C]H4(g) -133.10 -135.96 -2.86 [14C]H4 + [14C]O2(g) -14.88 -16.35 -1.47 [14C]O2 + [14C]O[18O](g) -17.26 -19.05 -1.79 [14C]O[18O] + [18O]2(g) -17.19 -19.48 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.41 -13.25 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.55 -7.85 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.34 -5.15 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.24 -10.55 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -119.75 -122.61 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.00 -39.15 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.19 -14.08 -2.89 O2 + O[18O](g) -13.89 -16.78 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 46. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 45. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.95e-11 6.95e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 2.09e-17 2.09e-17 4.19e-14 + Ca[14C]O2[18O](s) 1.29e-19 1.29e-19 2.58e-16 + Ca[14C]O[18O]2(s) 2.65e-22 2.65e-22 5.29e-19 + Ca[14C][18O]3(s) 1.81e-25 1.80e-25 3.62e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9908 permil + R(13C) 1.11562e-02 -2.1483 permil + R(14C) 4.23255e-14 3.5994 pmc + R(18O) H2O(l) 1.99519e-03 -4.9923 permil + R(18O) OH- 1.92122e-03 -41.88 permil + R(18O) H3O+ 2.04132e-03 18.016 permil + R(13C) CO2(aq) 1.10763e-02 -9.2895 permil + R(14C) CO2(aq) 4.17214e-14 3.5481 pmc + R(18O) CO2(aq) 2.07916e-03 36.882 permil + R(18O) HCO3- 1.99519e-03 -4.9923 permil + R(13C) HCO3- 1.11727e-02 -0.67047 permil + R(14C) HCO3- 4.24505e-14 3.6101 pmc + R(18O) CO3-2 1.99519e-03 -4.9923 permil + R(13C) CO3-2 1.11567e-02 -2.1046 permil + R(14C) CO3-2 4.23287e-14 3.5997 pmc + R(13C) CH4(aq) 1.10763e-02 -9.2895 permil + R(14C) CH4(aq) 4.17214e-14 3.5481 pmc + R(18O) Calcite 2.05263e-03 23.654 permil + R(13C) Calcite 1.11948e-02 1.3089 permil + R(14C) Calcite 4.26188e-14 3.6244 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6711e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -6.4393e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 9.77e-12 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.515e-05 6.496e-05 + [14C] 2.472e-16 2.465e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.377 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.554e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 29 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 3.220e-24 + CH4 3.220e-24 3.226e-24 -23.492 -23.491 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.092e-08 6.102e-08 -7.215 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 8.506e-15 + H2 4.253e-15 4.260e-15 -14.371 -14.371 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -63.641 -63.641 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -66.040 -66.040 0.001 (0) +[13C](-4) 3.567e-26 + [13C]H4 3.567e-26 3.573e-26 -25.448 -25.447 0.001 (0) +[13C](4) 6.515e-05 + H[13C]O3- 5.255e-05 4.808e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + H[13C]O[18O]O- 1.048e-07 9.592e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.592e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-07 9.592e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.092e-08 6.102e-08 -7.215 -7.215 0.001 (0) + [13C]O[18O] 4.587e-08 4.594e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.125e-08 2.189e-08 -7.505 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.646e-10 3.652e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.871e-10 1.310e-10 -9.728 -9.883 -0.155 (0) +[14C](-4) 1.344e-37 + [14C]H4 1.344e-37 1.346e-37 -36.872 -36.871 0.001 (0) +[14C](4) 2.472e-16 + H[14C]O3- 1.997e-16 1.827e-16 -15.700 -15.738 -0.039 (0) + [14C]O2 4.155e-17 4.161e-17 -16.381 -16.381 0.001 (0) + CaH[14C]O3+ 4.216e-18 3.868e-18 -17.375 -17.413 -0.037 (0) + H[14C][18O]O2- 3.984e-19 3.645e-19 -18.400 -18.438 -0.039 (0) + H[14C]O[18O]O- 3.984e-19 3.645e-19 -18.400 -18.438 -0.039 (0) + H[14C]O2[18O]- 3.984e-19 3.645e-19 -18.400 -18.438 -0.039 (0) + Ca[14C]O3 2.311e-19 2.315e-19 -18.636 -18.635 0.001 (0) + [14C]O[18O] 1.728e-19 1.730e-19 -18.763 -18.762 0.001 (0) + [14C]O3-2 1.186e-19 8.306e-20 -18.926 -19.081 -0.155 (0) + CaH[14C]O2[18O]+ 8.412e-21 7.717e-21 -20.075 -20.113 -0.037 (0) + CaH[14C][18O]O2+ 8.412e-21 7.717e-21 -20.075 -20.113 -0.037 (0) + CaH[14C]O[18O]O+ 8.412e-21 7.717e-21 -20.075 -20.113 -0.037 (0) + Ca[14C]O2[18O] 1.383e-21 1.386e-21 -20.859 -20.858 0.001 (0) + H[14C][18O]2O- 7.948e-22 7.272e-22 -21.100 -21.138 -0.039 (0) + H[14C][18O]O[18O]- 7.948e-22 7.272e-22 -21.100 -21.138 -0.039 (0) + H[14C]O[18O]2- 7.948e-22 7.272e-22 -21.100 -21.138 -0.039 (0) + [14C]O2[18O]-2 7.097e-22 4.972e-22 -21.149 -21.303 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -66.040 -66.040 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -69.041 -69.041 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -22.59 -25.45 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.28 -21.78 -1.50 [14C][18O]2 + [14C]H4(g) -34.01 -36.87 -2.86 [14C]H4 + [14C]O2(g) -14.91 -16.38 -1.47 [14C]O2 + [14C]O[18O](g) -17.29 -19.08 -1.79 [14C]O[18O] + [18O]2(g) -66.75 -69.04 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.44 -13.29 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.59 -7.89 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.38 -5.19 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.28 -10.59 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -20.63 -23.49 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -11.22 -14.37 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -60.75 -63.64 -2.89 O2 + O[18O](g) -63.45 -66.34 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 47. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 46. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.95e-11 6.95e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 1.93e-17 1.93e-17 3.86e-14 + Ca[14C]O2[18O](s) 1.19e-19 1.19e-19 2.38e-16 + Ca[14C]O[18O]2(s) 2.44e-22 2.44e-22 4.88e-19 + Ca[14C][18O]3(s) 1.67e-25 1.66e-25 3.34e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9907 permil + R(13C) 1.11568e-02 -2.0886 permil + R(14C) 3.89914e-14 3.3159 pmc + R(18O) H2O(l) 1.99519e-03 -4.9922 permil + R(18O) OH- 1.92122e-03 -41.879 permil + R(18O) H3O+ 2.04133e-03 18.016 permil + R(18O) O2(aq) 1.99519e-03 -4.9922 permil + R(13C) CO2(aq) 1.10770e-02 -9.2303 permil + R(14C) CO2(aq) 3.84349e-14 3.2686 pmc + R(18O) CO2(aq) 2.07916e-03 36.882 permil + R(18O) HCO3- 1.99519e-03 -4.9922 permil + R(13C) HCO3- 1.11734e-02 -0.61068 permil + R(14C) HCO3- 3.91066e-14 3.3257 pmc + R(18O) CO3-2 1.99519e-03 -4.9922 permil + R(13C) CO3-2 1.11573e-02 -2.0449 permil + R(14C) CO3-2 3.89944e-14 3.3162 pmc + R(18O) Calcite 2.05263e-03 23.654 permil + R(13C) Calcite 1.11955e-02 1.3688 permil + R(14C) Calcite 3.92617e-14 3.3389 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2362e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -6.3283e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6552e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.515e-05 6.496e-05 + [14C] 2.277e-16 2.270e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 10.924 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.554e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 55 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -121.908 -121.907 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.092e-08 6.102e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 2.118e-39 + H2 1.059e-39 1.061e-39 -38.975 -38.974 0.001 (0) +O(0) 7.399e-15 + O2 3.685e-15 3.691e-15 -14.434 -14.433 0.001 (0) + O[18O] 1.470e-17 1.473e-17 -16.833 -16.832 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -123.863 -123.862 0.001 (0) +[13C](4) 6.515e-05 + H[13C]O3- 5.255e-05 4.808e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.593e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.593e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.593e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.092e-08 6.102e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.587e-08 4.594e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.125e-08 2.189e-08 -7.505 -7.660 -0.155 (0) + CaH[13C]O[18O]O+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.647e-10 3.653e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.883 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -135.323 -135.322 0.001 (0) +[14C](4) 2.277e-16 + H[14C]O3- 1.839e-16 1.683e-16 -15.735 -15.774 -0.039 (0) + [14C]O2 3.827e-17 3.834e-17 -16.417 -16.416 0.001 (0) + CaH[14C]O3+ 3.884e-18 3.563e-18 -17.411 -17.448 -0.037 (0) + H[14C][18O]O2- 3.670e-19 3.357e-19 -18.435 -18.474 -0.039 (0) + H[14C]O[18O]O- 3.670e-19 3.357e-19 -18.435 -18.474 -0.039 (0) + H[14C]O2[18O]- 3.670e-19 3.357e-19 -18.435 -18.474 -0.039 (0) + Ca[14C]O3 2.129e-19 2.133e-19 -18.672 -18.671 0.001 (0) + [14C]O[18O] 1.592e-19 1.594e-19 -18.798 -18.797 0.001 (0) + [14C]O3-2 1.092e-19 7.652e-20 -18.962 -19.116 -0.155 (0) + CaH[14C]O2[18O]+ 7.750e-21 7.109e-21 -20.111 -20.148 -0.037 (0) + CaH[14C][18O]O2+ 7.750e-21 7.109e-21 -20.111 -20.148 -0.037 (0) + CaH[14C]O[18O]O+ 7.750e-21 7.109e-21 -20.111 -20.148 -0.037 (0) + Ca[14C]O2[18O] 1.275e-21 1.277e-21 -20.895 -20.894 0.001 (0) + H[14C][18O]O[18O]- 7.322e-22 6.699e-22 -21.135 -21.174 -0.039 (0) + H[14C]O[18O]2- 7.322e-22 6.699e-22 -21.135 -21.174 -0.039 (0) + H[14C][18O]2O- 7.322e-22 6.699e-22 -21.135 -21.174 -0.039 (0) + [14C]O2[18O]-2 6.538e-22 4.580e-22 -21.185 -21.339 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.473e-17 + O[18O] 1.470e-17 1.473e-17 -16.833 -16.832 0.001 (0) + [18O]2 1.467e-20 1.469e-20 -19.834 -19.833 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -121.00 -123.86 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.31 -21.82 -1.50 [14C][18O]2 + [14C]H4(g) -132.46 -135.32 -2.86 [14C]H4 + [14C]O2(g) -14.95 -16.42 -1.47 [14C]O2 + [14C]O[18O](g) -17.33 -19.12 -1.79 [14C]O[18O] + [18O]2(g) -17.54 -19.83 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.48 -13.32 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.62 -7.92 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.41 -5.22 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.31 -10.62 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -119.05 -121.91 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -35.82 -38.97 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.54 -14.43 -2.89 O2 + O[18O](g) -14.24 -17.13 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 48. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 47. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.95e-11 6.95e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 1.78e-17 1.78e-17 3.55e-14 + Ca[14C]O2[18O](s) 1.09e-19 1.09e-19 2.19e-16 + Ca[14C]O[18O]2(s) 2.25e-22 2.25e-22 4.49e-19 + Ca[14C][18O]3(s) 1.54e-25 1.53e-25 3.07e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9905 permil + R(13C) 1.11575e-02 -2.0336 permil + R(14C) 3.59200e-14 3.0547 pmc + R(18O) H2O(l) 1.99519e-03 -4.9921 permil + R(18O) OH- 1.92122e-03 -41.879 permil + R(18O) H3O+ 2.04133e-03 18.016 permil + R(18O) O2(aq) 1.99519e-03 -4.9921 permil + R(13C) CO2(aq) 1.10776e-02 -9.1756 permil + R(14C) CO2(aq) 3.54073e-14 3.0111 pmc + R(18O) CO2(aq) 2.07916e-03 36.882 permil + R(18O) HCO3- 1.99519e-03 -4.9921 permil + R(13C) HCO3- 1.11740e-02 -0.55558 permil + R(14C) HCO3- 3.60261e-14 3.0637 pmc + R(18O) CO3-2 1.99519e-03 -4.9921 permil + R(13C) CO3-2 1.11580e-02 -1.9899 permil + R(14C) CO3-2 3.59228e-14 3.0549 pmc + R(18O) Calcite 2.05263e-03 23.654 permil + R(13C) Calcite 1.11961e-02 1.424 permil + R(14C) Calcite 3.61689e-14 3.0759 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.246e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7243e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.516e-05 6.497e-05 + [14C] 2.098e-16 2.092e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.043 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.554e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 23 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -122.853 -122.853 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.093e-08 6.103e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 1.229e-39 + H2 6.143e-40 6.153e-40 -39.212 -39.211 0.001 (0) +O(0) 2.199e-14 + O2 1.095e-14 1.097e-14 -13.961 -13.960 0.001 (0) + O[18O] 4.369e-17 4.376e-17 -16.360 -16.359 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -124.809 -124.808 0.001 (0) +[13C](4) 6.516e-05 + H[13C]O3- 5.256e-05 4.808e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + H[13C][18O]O2- 1.049e-07 9.593e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.593e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.593e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.093e-08 6.103e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.587e-08 4.595e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.126e-08 2.190e-08 -7.505 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.647e-10 3.653e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.883 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -136.304 -136.304 0.001 (0) +[14C](4) 2.098e-16 + H[14C]O3- 1.694e-16 1.550e-16 -15.771 -15.810 -0.039 (0) + [14C]O2 3.526e-17 3.532e-17 -16.453 -16.452 0.001 (0) + CaH[14C]O3+ 3.578e-18 3.282e-18 -17.446 -17.484 -0.037 (0) + H[14C][18O]O2- 3.381e-19 3.093e-19 -18.471 -18.510 -0.039 (0) + H[14C]O[18O]O- 3.381e-19 3.093e-19 -18.471 -18.510 -0.039 (0) + H[14C]O2[18O]- 3.381e-19 3.093e-19 -18.471 -18.510 -0.039 (0) + Ca[14C]O3 1.962e-19 1.965e-19 -18.707 -18.707 0.001 (0) + [14C]O[18O] 1.466e-19 1.469e-19 -18.834 -18.833 0.001 (0) + [14C]O3-2 1.006e-19 7.049e-20 -18.997 -19.152 -0.155 (0) + CaH[14C]O2[18O]+ 7.139e-21 6.549e-21 -20.146 -20.184 -0.037 (0) + CaH[14C][18O]O2+ 7.139e-21 6.549e-21 -20.146 -20.184 -0.037 (0) + CaH[14C]O[18O]O+ 7.139e-21 6.549e-21 -20.146 -20.184 -0.037 (0) + Ca[14C]O2[18O] 1.174e-21 1.176e-21 -20.930 -20.930 0.001 (0) + H[14C]O[18O]2- 6.745e-22 6.171e-22 -21.171 -21.210 -0.039 (0) + H[14C][18O]2O- 6.745e-22 6.171e-22 -21.171 -21.210 -0.039 (0) + H[14C][18O]O[18O]- 6.745e-22 6.171e-22 -21.171 -21.210 -0.039 (0) + [14C]O2[18O]-2 6.023e-22 4.219e-22 -21.220 -21.375 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 4.378e-17 + O[18O] 4.369e-17 4.376e-17 -16.360 -16.359 0.001 (0) + [18O]2 4.359e-20 4.366e-20 -19.361 -19.360 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -121.95 -124.81 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.35 -21.85 -1.50 [14C][18O]2 + [14C]H4(g) -133.44 -136.30 -2.86 [14C]H4 + [14C]O2(g) -14.98 -16.45 -1.47 [14C]O2 + [14C]O[18O](g) -17.36 -19.15 -1.79 [14C]O[18O] + [18O]2(g) -17.07 -19.36 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.51 -13.36 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.66 -7.96 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.45 -5.26 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.35 -10.66 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -119.99 -122.85 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.06 -39.21 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.07 -13.96 -2.89 O2 + O[18O](g) -13.77 -16.66 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 49. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 48. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 1.64e-17 1.64e-17 3.27e-14 + Ca[14C]O2[18O](s) 1.01e-19 1.01e-19 2.02e-16 + Ca[14C]O[18O]2(s) 2.07e-22 2.07e-22 4.14e-19 + Ca[14C][18O]3(s) 1.42e-25 1.41e-25 2.83e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9904 permil + R(13C) 1.11580e-02 -1.9829 permil + R(14C) 3.30905e-14 2.8141 pmc + R(18O) H2O(l) 1.99519e-03 -4.9919 permil + R(18O) OH- 1.92122e-03 -41.879 permil + R(18O) H3O+ 2.04133e-03 18.016 permil + R(18O) O2(aq) 1.99519e-03 -4.9919 permil + R(13C) CO2(aq) 1.10782e-02 -9.1253 permil + R(14C) CO2(aq) 3.26182e-14 2.7739 pmc + R(18O) CO2(aq) 2.07916e-03 36.882 permil + R(18O) HCO3- 1.99519e-03 -4.9919 permil + R(13C) HCO3- 1.11746e-02 -0.5048 permil + R(14C) HCO3- 3.31883e-14 2.8224 pmc + R(18O) CO3-2 1.99519e-03 -4.9919 permil + R(13C) CO3-2 1.11585e-02 -1.9392 permil + R(14C) CO3-2 3.30931e-14 2.8143 pmc + R(18O) Calcite 2.05263e-03 23.654 permil + R(13C) Calcite 1.11967e-02 1.4749 permil + R(14C) Calcite 3.33199e-14 2.8336 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2332e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5963e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.516e-05 6.497e-05 + [14C] 1.932e-16 1.927e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.015 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.554e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 31 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -122.629 -122.628 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.093e-08 6.103e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 1.398e-39 + H2 6.990e-40 7.001e-40 -39.156 -39.155 0.001 (0) +O(0) 1.698e-14 + O2 8.457e-15 8.471e-15 -14.073 -14.072 0.001 (0) + O[18O] 3.375e-17 3.380e-17 -16.472 -16.471 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -124.585 -124.584 0.001 (0) +[13C](4) 6.516e-05 + H[13C]O3- 5.256e-05 4.808e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + H[13C]O[18O]O- 1.049e-07 9.594e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.594e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.594e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.093e-08 6.103e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.587e-08 4.595e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.126e-08 2.190e-08 -7.505 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.214e-09 2.031e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.647e-10 3.653e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.883 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -136.116 -136.115 0.001 (0) +[14C](4) 1.932e-16 + H[14C]O3- 1.561e-16 1.428e-16 -15.807 -15.845 -0.039 (0) + [14C]O2 3.248e-17 3.253e-17 -16.488 -16.488 0.001 (0) + CaH[14C]O3+ 3.296e-18 3.024e-18 -17.482 -17.519 -0.037 (0) + H[14C][18O]O2- 3.114e-19 2.849e-19 -18.507 -18.545 -0.039 (0) + H[14C]O[18O]O- 3.114e-19 2.849e-19 -18.507 -18.545 -0.039 (0) + H[14C]O2[18O]- 3.114e-19 2.849e-19 -18.507 -18.545 -0.039 (0) + Ca[14C]O3 1.807e-19 1.810e-19 -18.743 -18.742 0.001 (0) + [14C]O[18O] 1.351e-19 1.353e-19 -18.869 -18.869 0.001 (0) + [14C]O3-2 9.270e-20 6.494e-20 -19.033 -19.187 -0.155 (0) + CaH[14C]O2[18O]+ 6.577e-21 6.033e-21 -20.182 -20.219 -0.037 (0) + CaH[14C][18O]O2+ 6.577e-21 6.033e-21 -20.182 -20.219 -0.037 (0) + CaH[14C]O[18O]O+ 6.577e-21 6.033e-21 -20.182 -20.219 -0.037 (0) + Ca[14C]O2[18O] 1.082e-21 1.083e-21 -20.966 -20.965 0.001 (0) + H[14C][18O]2O- 6.214e-22 5.685e-22 -21.207 -21.245 -0.039 (0) + H[14C][18O]O[18O]- 6.214e-22 5.685e-22 -21.207 -21.245 -0.039 (0) + H[14C]O[18O]2- 6.214e-22 5.685e-22 -21.207 -21.245 -0.039 (0) + [14C]O2[18O]-2 5.549e-22 3.887e-22 -21.256 -21.410 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 3.381e-17 + O[18O] 3.375e-17 3.380e-17 -16.472 -16.471 0.001 (0) + [18O]2 3.366e-20 3.372e-20 -19.473 -19.472 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -121.72 -124.58 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.38 -21.89 -1.50 [14C][18O]2 + [14C]H4(g) -133.25 -136.11 -2.86 [14C]H4 + [14C]O2(g) -15.02 -16.49 -1.47 [14C]O2 + [14C]O[18O](g) -17.40 -19.19 -1.79 [14C]O[18O] + [18O]2(g) -17.18 -19.47 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.55 -13.39 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.70 -7.99 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.48 -5.29 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.38 -10.69 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -119.77 -122.63 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.00 -39.15 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.18 -14.07 -2.89 O2 + O[18O](g) -13.88 -16.77 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 50. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 49. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 1.51e-17 1.51e-17 3.02e-14 + Ca[14C]O2[18O](s) 9.29e-20 9.29e-20 1.86e-16 + Ca[14C]O[18O]2(s) 1.91e-22 1.91e-22 3.81e-19 + Ca[14C][18O]3(s) 1.30e-25 1.29e-25 2.61e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9903 permil + R(13C) 1.11586e-02 -1.9362 permil + R(14C) 3.04839e-14 2.5924 pmc + R(18O) H2O(l) 1.99519e-03 -4.9918 permil + R(18O) OH- 1.92122e-03 -41.879 permil + R(18O) H3O+ 2.04133e-03 18.016 permil + R(18O) O2(aq) 1.99519e-03 -4.9918 permil + R(13C) CO2(aq) 1.10787e-02 -9.0789 permil + R(14C) CO2(aq) 3.00488e-14 2.5554 pmc + R(18O) CO2(aq) 2.07916e-03 36.882 permil + R(18O) HCO3- 1.99519e-03 -4.9918 permil + R(13C) HCO3- 1.11751e-02 -0.45802 permil + R(14C) HCO3- 3.05740e-14 2.6001 pmc + R(18O) CO3-2 1.99519e-03 -4.9918 permil + R(13C) CO3-2 1.11590e-02 -1.8924 permil + R(14C) CO3-2 3.04863e-14 2.5926 pmc + R(18O) Calcite 2.05263e-03 23.655 permil + R(13C) Calcite 1.11972e-02 1.5217 permil + R(14C) Calcite 3.06952e-14 2.6104 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2532e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 4.4409e-13 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.8274e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.516e-05 6.497e-05 + [14C] 1.780e-16 1.775e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.080 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.554e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 26 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.154 -123.153 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.093e-08 6.103e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 1.033e-39 + H2 5.167e-40 5.175e-40 -39.287 -39.286 0.001 (0) +O(0) 3.107e-14 + O2 1.547e-14 1.550e-14 -13.810 -13.810 0.001 (0) + O[18O] 6.175e-17 6.185e-17 -16.209 -16.209 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -125.109 -125.109 0.001 (0) +[13C](4) 6.516e-05 + H[13C]O3- 5.256e-05 4.809e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.594e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.594e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.594e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.093e-08 6.103e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.587e-08 4.595e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.126e-08 2.190e-08 -7.505 -7.660 -0.155 (0) + CaH[13C]O[18O]O+ 2.215e-09 2.031e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.215e-09 2.031e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.215e-09 2.031e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.647e-10 3.653e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -136.676 -136.675 0.001 (0) +[14C](4) 1.780e-16 + H[14C]O3- 1.438e-16 1.316e-16 -15.842 -15.881 -0.039 (0) + [14C]O2 2.992e-17 2.997e-17 -16.524 -16.523 0.001 (0) + CaH[14C]O3+ 3.037e-18 2.786e-18 -17.518 -17.555 -0.037 (0) + H[14C][18O]O2- 2.869e-19 2.625e-19 -18.542 -18.581 -0.039 (0) + H[14C]O[18O]O- 2.869e-19 2.625e-19 -18.542 -18.581 -0.039 (0) + H[14C]O2[18O]- 2.869e-19 2.625e-19 -18.542 -18.581 -0.039 (0) + Ca[14C]O3 1.665e-19 1.667e-19 -18.779 -18.778 0.001 (0) + [14C]O[18O] 1.244e-19 1.246e-19 -18.905 -18.904 0.001 (0) + [14C]O3-2 8.540e-20 5.982e-20 -19.069 -19.223 -0.155 (0) + CaH[14C]O2[18O]+ 6.059e-21 5.558e-21 -20.218 -20.255 -0.037 (0) + CaH[14C][18O]O2+ 6.059e-21 5.558e-21 -20.218 -20.255 -0.037 (0) + CaH[14C]O[18O]O+ 6.059e-21 5.558e-21 -20.218 -20.255 -0.037 (0) + Ca[14C]O2[18O] 9.964e-22 9.981e-22 -21.002 -21.001 0.001 (0) + H[14C][18O]O[18O]- 5.724e-22 5.237e-22 -21.242 -21.281 -0.039 (0) + H[14C]O[18O]2- 5.724e-22 5.237e-22 -21.242 -21.281 -0.039 (0) + H[14C][18O]2O- 5.724e-22 5.237e-22 -21.242 -21.281 -0.039 (0) + [14C]O2[18O]-2 5.111e-22 3.581e-22 -21.291 -21.446 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 6.187e-17 + O[18O] 6.175e-17 6.185e-17 -16.209 -16.209 0.001 (0) + [18O]2 6.160e-20 6.170e-20 -19.210 -19.210 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.25 -125.11 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.42 -21.92 -1.50 [14C][18O]2 + [14C]H4(g) -133.82 -136.68 -2.86 [14C]H4 + [14C]O2(g) -15.05 -16.52 -1.47 [14C]O2 + [14C]O[18O](g) -17.44 -19.22 -1.79 [14C]O[18O] + [18O]2(g) -16.92 -19.21 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.58 -13.43 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.73 -8.03 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.52 -5.33 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.42 -10.73 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.29 -123.15 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.14 -39.29 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.92 -13.81 -2.89 O2 + O[18O](g) -13.62 -16.51 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 51. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 50. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 1.39e-17 1.39e-17 2.78e-14 + Ca[14C]O2[18O](s) 8.56e-20 8.56e-20 1.71e-16 + Ca[14C]O[18O]2(s) 1.76e-22 1.76e-22 3.51e-19 + Ca[14C][18O]3(s) 1.20e-25 1.19e-25 2.40e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9901 permil + R(13C) 1.11590e-02 -1.8931 permil + R(14C) 2.80826e-14 2.3882 pmc + R(18O) H2O(l) 1.99519e-03 -4.9916 permil + R(18O) OH- 1.92122e-03 -41.879 permil + R(18O) H3O+ 2.04133e-03 18.016 permil + R(18O) O2(aq) 1.99519e-03 -4.9916 permil + R(13C) CO2(aq) 1.10792e-02 -9.0362 permil + R(14C) CO2(aq) 2.76818e-14 2.3541 pmc + R(18O) CO2(aq) 2.07916e-03 36.882 permil + R(18O) HCO3- 1.99519e-03 -4.9916 permil + R(13C) HCO3- 1.11756e-02 -0.4149 permil + R(14C) HCO3- 2.81656e-14 2.3953 pmc + R(18O) CO3-2 1.99519e-03 -4.9916 permil + R(13C) CO3-2 1.11595e-02 -1.8494 permil + R(14C) CO3-2 2.80848e-14 2.3884 pmc + R(18O) Calcite 2.05263e-03 23.655 permil + R(13C) Calcite 1.11977e-02 1.5649 permil + R(14C) Calcite 2.82773e-14 2.4048 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2449e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7987e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.517e-05 6.498e-05 + [14C] 1.640e-16 1.635e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.060 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.554e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 35 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -122.988 -122.988 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 1.137e-39 + H2 5.684e-40 5.693e-40 -39.245 -39.245 0.001 (0) +O(0) 2.568e-14 + O2 1.279e-14 1.281e-14 -13.893 -13.892 0.001 (0) + O[18O] 5.103e-17 5.112e-17 -16.292 -16.291 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -124.944 -124.943 0.001 (0) +[13C](4) 6.517e-05 + H[13C]O3- 5.256e-05 4.809e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + H[13C][18O]O2- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.588e-08 4.595e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.126e-08 2.190e-08 -7.505 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.647e-10 3.653e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -136.546 -136.546 0.001 (0) +[14C](4) 1.640e-16 + H[14C]O3- 1.325e-16 1.212e-16 -15.878 -15.917 -0.039 (0) + [14C]O2 2.757e-17 2.761e-17 -16.560 -16.559 0.001 (0) + CaH[14C]O3+ 2.797e-18 2.566e-18 -17.553 -17.591 -0.037 (0) + H[14C][18O]O2- 2.643e-19 2.418e-19 -18.578 -18.617 -0.039 (0) + H[14C]O[18O]O- 2.643e-19 2.418e-19 -18.578 -18.617 -0.039 (0) + H[14C]O2[18O]- 2.643e-19 2.418e-19 -18.578 -18.617 -0.039 (0) + Ca[14C]O3 1.534e-19 1.536e-19 -18.814 -18.814 0.001 (0) + [14C]O[18O] 1.146e-19 1.148e-19 -18.941 -18.940 0.001 (0) + [14C]O3-2 7.867e-20 5.511e-20 -19.104 -19.259 -0.155 (0) + CaH[14C]O2[18O]+ 5.581e-21 5.120e-21 -20.253 -20.291 -0.037 (0) + CaH[14C][18O]O2+ 5.581e-21 5.120e-21 -20.253 -20.291 -0.037 (0) + CaH[14C]O[18O]O+ 5.581e-21 5.120e-21 -20.253 -20.291 -0.037 (0) + Ca[14C]O2[18O] 9.179e-22 9.194e-22 -21.037 -21.036 0.001 (0) + H[14C]O[18O]2- 5.274e-22 4.825e-22 -21.278 -21.317 -0.039 (0) + H[14C][18O]2O- 5.274e-22 4.825e-22 -21.278 -21.317 -0.039 (0) + H[14C][18O]O[18O]- 5.274e-22 4.825e-22 -21.278 -21.317 -0.039 (0) + [14C]O2[18O]-2 4.709e-22 3.299e-22 -21.327 -21.482 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 5.114e-17 + O[18O] 5.103e-17 5.112e-17 -16.292 -16.291 0.001 (0) + [18O]2 5.091e-20 5.100e-20 -19.293 -19.292 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.08 -124.94 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.46 -21.96 -1.50 [14C][18O]2 + [14C]H4(g) -133.69 -136.55 -2.86 [14C]H4 + [14C]O2(g) -15.09 -16.56 -1.47 [14C]O2 + [14C]O[18O](g) -17.47 -19.26 -1.79 [14C]O[18O] + [18O]2(g) -17.00 -19.29 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.62 -13.46 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.77 -8.06 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.56 -5.36 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.45 -10.76 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.13 -122.99 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.09 -39.24 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.00 -13.89 -2.89 O2 + O[18O](g) -13.70 -16.59 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 52. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 51. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 1.28e-17 1.28e-17 2.56e-14 + Ca[14C]O2[18O](s) 7.88e-20 7.88e-20 1.58e-16 + Ca[14C]O[18O]2(s) 1.62e-22 1.62e-22 3.24e-19 + Ca[14C][18O]3(s) 1.11e-25 1.10e-25 2.21e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.99 permil + R(13C) 1.11595e-02 -1.8535 permil + R(14C) 2.58705e-14 2.2001 pmc + R(18O) H2O(l) 1.99519e-03 -4.9915 permil + R(18O) OH- 1.92122e-03 -41.879 permil + R(18O) H3O+ 2.04133e-03 18.016 permil + R(18O) O2(aq) 1.99519e-03 -4.9915 permil + R(13C) CO2(aq) 1.10796e-02 -8.9968 permil + R(14C) CO2(aq) 2.55013e-14 2.1687 pmc + R(18O) CO2(aq) 2.07916e-03 36.882 permil + R(18O) HCO3- 1.99519e-03 -4.9915 permil + R(13C) HCO3- 1.11760e-02 -0.37517 permil + R(14C) HCO3- 2.59469e-14 2.2066 pmc + R(18O) CO3-2 1.99519e-03 -4.9915 permil + R(13C) CO3-2 1.11600e-02 -1.8097 permil + R(14C) CO3-2 2.58725e-14 2.2003 pmc + R(18O) Calcite 2.05263e-03 23.655 permil + R(13C) Calcite 1.11981e-02 1.6047 permil + R(14C) Calcite 2.60498e-14 2.2153 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2714e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6044e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.517e-05 6.498e-05 + [14C] 1.511e-16 1.506e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.088 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.554e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 23 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.216 -123.215 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 9.972e-40 + H2 4.986e-40 4.994e-40 -39.302 -39.302 0.001 (0) +O(0) 3.337e-14 + O2 1.662e-14 1.665e-14 -13.779 -13.779 0.001 (0) + O[18O] 6.631e-17 6.642e-17 -16.178 -16.178 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -125.171 -125.171 0.001 (0) +[13C](4) 6.517e-05 + H[13C]O3- 5.257e-05 4.809e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + H[13C]O[18O]O- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.588e-08 4.595e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.126e-08 2.190e-08 -7.505 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -136.809 -136.809 0.001 (0) +[14C](4) 1.511e-16 + H[14C]O3- 1.220e-16 1.117e-16 -15.913 -15.952 -0.039 (0) + [14C]O2 2.539e-17 2.544e-17 -16.595 -16.595 0.001 (0) + CaH[14C]O3+ 2.577e-18 2.364e-18 -17.589 -17.626 -0.037 (0) + H[14C][18O]O2- 2.435e-19 2.228e-19 -18.614 -18.652 -0.039 (0) + H[14C]O[18O]O- 2.435e-19 2.228e-19 -18.614 -18.652 -0.039 (0) + H[14C]O2[18O]- 2.435e-19 2.228e-19 -18.614 -18.652 -0.039 (0) + Ca[14C]O3 1.413e-19 1.415e-19 -18.850 -18.849 0.001 (0) + [14C]O[18O] 1.056e-19 1.058e-19 -18.976 -18.976 0.001 (0) + [14C]O3-2 7.247e-20 5.077e-20 -19.140 -19.294 -0.155 (0) + CaH[14C]O2[18O]+ 5.142e-21 4.717e-21 -20.289 -20.326 -0.037 (0) + CaH[14C][18O]O2+ 5.142e-21 4.717e-21 -20.289 -20.326 -0.037 (0) + CaH[14C]O[18O]O+ 5.142e-21 4.717e-21 -20.289 -20.326 -0.037 (0) + Ca[14C]O2[18O] 8.456e-22 8.470e-22 -21.073 -21.072 0.001 (0) + H[14C][18O]2O- 4.858e-22 4.445e-22 -21.314 -21.352 -0.039 (0) + H[14C][18O]O[18O]- 4.858e-22 4.445e-22 -21.314 -21.352 -0.039 (0) + H[14C]O[18O]2- 4.858e-22 4.445e-22 -21.314 -21.352 -0.039 (0) + [14C]O2[18O]-2 4.338e-22 3.039e-22 -21.363 -21.517 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 6.645e-17 + O[18O] 6.631e-17 6.642e-17 -16.178 -16.178 0.001 (0) + [18O]2 6.615e-20 6.626e-20 -19.179 -19.179 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.31 -125.17 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.49 -21.99 -1.50 [14C][18O]2 + [14C]H4(g) -133.95 -136.81 -2.86 [14C]H4 + [14C]O2(g) -15.13 -16.59 -1.47 [14C]O2 + [14C]O[18O](g) -17.51 -19.29 -1.79 [14C]O[18O] + [18O]2(g) -16.89 -19.18 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.65 -13.50 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.80 -8.10 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.59 -5.40 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.49 -10.80 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.36 -123.22 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.15 -39.30 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.89 -13.78 -2.89 O2 + O[18O](g) -13.59 -16.48 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 53. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 52. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 1.18e-17 1.18e-17 2.36e-14 + Ca[14C]O2[18O](s) 7.26e-20 7.26e-20 1.45e-16 + Ca[14C]O[18O]2(s) 1.49e-22 1.49e-22 2.98e-19 + Ca[14C][18O]3(s) 1.02e-25 1.01e-25 2.04e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9898 permil + R(13C) 1.11599e-02 -1.8169 permil + R(14C) 2.38327e-14 2.0268 pmc + R(18O) H2O(l) 1.99519e-03 -4.9914 permil + R(18O) OH- 1.92122e-03 -41.879 permil + R(18O) H3O+ 2.04133e-03 18.017 permil + R(18O) O2(aq) 1.99519e-03 -4.9914 permil + R(13C) CO2(aq) 1.10800e-02 -8.9605 permil + R(14C) CO2(aq) 2.34925e-14 1.9979 pmc + R(18O) CO2(aq) 2.07916e-03 36.883 permil + R(18O) HCO3- 1.99519e-03 -4.9914 permil + R(13C) HCO3- 1.11764e-02 -0.33856 permil + R(14C) HCO3- 2.39030e-14 2.0328 pmc + R(18O) CO3-2 1.99519e-03 -4.9914 permil + R(13C) CO3-2 1.11604e-02 -1.7732 permil + R(14C) CO3-2 2.38345e-14 2.0269 pmc + R(18O) Calcite 2.05263e-03 23.655 permil + R(13C) Calcite 1.11986e-02 1.6414 permil + R(14C) Calcite 2.39978e-14 2.0408 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2353e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -6.5503e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.4209e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.517e-05 6.498e-05 + [14C] 1.392e-16 1.388e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.123 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.554e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 31 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.496 -123.496 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 8.485e-40 + H2 4.243e-40 4.250e-40 -39.372 -39.372 0.001 (0) +O(0) 4.609e-14 + O2 2.295e-14 2.299e-14 -13.639 -13.638 0.001 (0) + O[18O] 9.159e-17 9.174e-17 -16.038 -16.037 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -125.452 -125.451 0.001 (0) +[13C](4) 6.517e-05 + H[13C]O3- 5.257e-05 4.809e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.595e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.588e-08 4.596e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.126e-08 2.190e-08 -7.505 -7.660 -0.155 (0) + CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.914e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.125 -137.125 0.001 (0) +[14C](4) 1.392e-16 + H[14C]O3- 1.124e-16 1.029e-16 -15.949 -15.988 -0.039 (0) + [14C]O2 2.339e-17 2.343e-17 -16.631 -16.630 0.001 (0) + CaH[14C]O3+ 2.374e-18 2.178e-18 -17.625 -17.662 -0.037 (0) + H[14C][18O]O2- 2.243e-19 2.052e-19 -18.649 -18.688 -0.039 (0) + H[14C]O[18O]O- 2.243e-19 2.052e-19 -18.649 -18.688 -0.039 (0) + H[14C]O2[18O]- 2.243e-19 2.052e-19 -18.649 -18.688 -0.039 (0) + Ca[14C]O3 1.301e-19 1.304e-19 -18.886 -18.885 0.001 (0) + [14C]O[18O] 9.728e-20 9.744e-20 -19.012 -19.011 0.001 (0) + [14C]O3-2 6.676e-20 4.677e-20 -19.175 -19.330 -0.155 (0) + CaH[14C]O2[18O]+ 4.737e-21 4.345e-21 -20.325 -20.362 -0.037 (0) + CaH[14C][18O]O2+ 4.737e-21 4.345e-21 -20.325 -20.362 -0.037 (0) + CaH[14C]O[18O]O+ 4.737e-21 4.345e-21 -20.325 -20.362 -0.037 (0) + Ca[14C]O2[18O] 7.790e-22 7.803e-22 -21.108 -21.108 0.001 (0) + H[14C][18O]O[18O]- 4.475e-22 4.094e-22 -21.349 -21.388 -0.039 (0) + H[14C]O[18O]2- 4.475e-22 4.094e-22 -21.349 -21.388 -0.039 (0) + H[14C][18O]2O- 4.475e-22 4.094e-22 -21.349 -21.388 -0.039 (0) + [14C]O2[18O]-2 3.996e-22 2.800e-22 -21.398 -21.553 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 9.177e-17 + O[18O] 9.159e-17 9.174e-17 -16.038 -16.037 0.001 (0) + [18O]2 9.137e-20 9.152e-20 -19.039 -19.039 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.59 -125.45 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.53 -22.03 -1.50 [14C][18O]2 + [14C]H4(g) -134.26 -137.12 -2.86 [14C]H4 + [14C]O2(g) -15.16 -16.63 -1.47 [14C]O2 + [14C]O[18O](g) -17.54 -19.33 -1.79 [14C]O[18O] + [18O]2(g) -16.75 -19.04 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.69 -13.54 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.84 -8.14 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.63 -5.44 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.53 -10.84 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.64 -123.50 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.22 -39.37 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.75 -13.64 -2.89 O2 + O[18O](g) -13.45 -16.34 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 54. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 53. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 1.09e-17 1.09e-17 2.17e-14 + Ca[14C]O2[18O](s) 6.69e-20 6.69e-20 1.34e-16 + Ca[14C]O[18O]2(s) 1.37e-22 1.37e-22 2.75e-19 + Ca[14C][18O]3(s) 9.40e-26 9.30e-26 1.88e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9897 permil + R(13C) 1.11603e-02 -1.7832 permil + R(14C) 2.19553e-14 1.8671 pmc + R(18O) H2O(l) 1.99519e-03 -4.9912 permil + R(18O) OH- 1.92123e-03 -41.879 permil + R(18O) H3O+ 2.04133e-03 18.017 permil + R(18O) O2(aq) 1.99519e-03 -4.9912 permil + R(13C) CO2(aq) 1.10804e-02 -8.927 permil + R(14C) CO2(aq) 2.16420e-14 1.8405 pmc + R(18O) CO2(aq) 2.07916e-03 36.883 permil + R(18O) HCO3- 1.99519e-03 -4.9912 permil + R(13C) HCO3- 1.11768e-02 -0.30483 permil + R(14C) HCO3- 2.20202e-14 1.8726 pmc + R(18O) CO3-2 1.99519e-03 -4.9912 permil + R(13C) CO3-2 1.11608e-02 -1.7395 permil + R(14C) CO3-2 2.19570e-14 1.8673 pmc + R(18O) Calcite 2.05263e-03 23.655 permil + R(13C) Calcite 1.11989e-02 1.6752 permil + R(14C) Calcite 2.21075e-14 1.8801 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2362e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.658e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.517e-05 6.498e-05 + [14C] 1.282e-16 1.278e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.118 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.554e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 25 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.453 -123.453 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 8.698e-40 + H2 4.349e-40 4.356e-40 -39.362 -39.361 0.001 (0) +O(0) 4.386e-14 + O2 2.184e-14 2.188e-14 -13.661 -13.660 0.001 (0) + O[18O] 8.715e-17 8.730e-17 -16.060 -16.059 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -125.409 -125.408 0.001 (0) +[13C](4) 6.517e-05 + H[13C]O3- 5.257e-05 4.809e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + H[13C][18O]O2- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.588e-08 4.596e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.126e-08 2.190e-08 -7.505 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.118 -137.117 0.001 (0) +[14C](4) 1.282e-16 + H[14C]O3- 1.036e-16 9.475e-17 -15.985 -16.023 -0.039 (0) + [14C]O2 2.155e-17 2.159e-17 -16.667 -16.666 0.001 (0) + CaH[14C]O3+ 2.187e-18 2.006e-18 -17.660 -17.698 -0.037 (0) + H[14C][18O]O2- 2.066e-19 1.891e-19 -18.685 -18.723 -0.039 (0) + H[14C]O[18O]O- 2.066e-19 1.891e-19 -18.685 -18.723 -0.039 (0) + H[14C]O2[18O]- 2.066e-19 1.891e-19 -18.685 -18.723 -0.039 (0) + Ca[14C]O3 1.199e-19 1.201e-19 -18.921 -18.920 0.001 (0) + [14C]O[18O] 8.962e-20 8.976e-20 -19.048 -19.047 0.001 (0) + [14C]O3-2 6.150e-20 4.309e-20 -19.211 -19.366 -0.155 (0) + CaH[14C]O2[18O]+ 4.364e-21 4.003e-21 -20.360 -20.398 -0.037 (0) + CaH[14C][18O]O2+ 4.364e-21 4.003e-21 -20.360 -20.398 -0.037 (0) + CaH[14C]O[18O]O+ 4.364e-21 4.003e-21 -20.360 -20.398 -0.037 (0) + Ca[14C]O2[18O] 7.176e-22 7.188e-22 -21.144 -21.143 0.001 (0) + H[14C]O[18O]2- 4.123e-22 3.772e-22 -21.385 -21.423 -0.039 (0) + H[14C][18O]2O- 4.123e-22 3.772e-22 -21.385 -21.423 -0.039 (0) + H[14C][18O]O[18O]- 4.123e-22 3.772e-22 -21.385 -21.423 -0.039 (0) + [14C]O2[18O]-2 3.681e-22 2.579e-22 -21.434 -21.589 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 8.733e-17 + O[18O] 8.715e-17 8.730e-17 -16.060 -16.059 0.001 (0) + [18O]2 8.694e-20 8.709e-20 -19.061 -19.060 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.55 -125.41 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.56 -22.07 -1.50 [14C][18O]2 + [14C]H4(g) -134.26 -137.12 -2.86 [14C]H4 + [14C]O2(g) -15.20 -16.67 -1.47 [14C]O2 + [14C]O[18O](g) -17.58 -19.37 -1.79 [14C]O[18O] + [18O]2(g) -16.77 -19.06 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.73 -13.57 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.87 -8.17 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.66 -5.47 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.56 -10.87 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.59 -123.45 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.21 -39.36 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.77 -13.66 -2.89 O2 + O[18O](g) -13.47 -16.36 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 55. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 54. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 1.00e-17 1.00e-17 2.00e-14 + Ca[14C]O2[18O](s) 6.16e-20 6.16e-20 1.23e-16 + Ca[14C]O[18O]2(s) 1.27e-22 1.27e-22 2.53e-19 + Ca[14C][18O]3(s) 8.66e-26 8.56e-26 1.73e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9896 permil + R(13C) 1.11606e-02 -1.7522 permil + R(14C) 2.02258e-14 1.72 pmc + R(18O) H2O(l) 1.99519e-03 -4.9911 permil + R(18O) OH- 1.92123e-03 -41.878 permil + R(18O) H3O+ 2.04133e-03 18.017 permil + R(18O) O2(aq) 1.99519e-03 -4.9911 permil + R(13C) CO2(aq) 1.10807e-02 -8.8962 permil + R(14C) CO2(aq) 1.99372e-14 1.6955 pmc + R(18O) CO2(aq) 2.07916e-03 36.883 permil + R(18O) HCO3- 1.99519e-03 -4.9911 permil + R(13C) HCO3- 1.11771e-02 -0.27374 permil + R(14C) HCO3- 2.02856e-14 1.7251 pmc + R(18O) CO3-2 1.99519e-03 -4.9911 permil + R(13C) CO3-2 1.11611e-02 -1.7084 permil + R(14C) CO3-2 2.02274e-14 1.7202 pmc + R(18O) Calcite 2.05263e-03 23.655 permil + R(13C) Calcite 1.11993e-02 1.7064 permil + R(14C) Calcite 2.03660e-14 1.732 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.273e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6369e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.518e-05 6.499e-05 + [14C] 1.181e-16 1.178e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.099 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.553e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 23 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.304 -123.303 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 9.480e-40 + H2 4.740e-40 4.748e-40 -39.324 -39.324 0.001 (0) +O(0) 3.693e-14 + O2 1.839e-14 1.842e-14 -13.735 -13.735 0.001 (0) + O[18O] 7.338e-17 7.350e-17 -16.134 -16.134 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -125.259 -125.259 0.001 (0) +[13C](4) 6.518e-05 + H[13C]O3- 5.257e-05 4.810e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + H[13C]O[18O]O- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.588e-08 4.596e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.126e-08 2.190e-08 -7.505 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.004 -137.004 0.001 (0) +[14C](4) 1.181e-16 + H[14C]O3- 9.541e-17 8.729e-17 -16.020 -16.059 -0.039 (0) + [14C]O2 1.985e-17 1.989e-17 -16.702 -16.701 0.001 (0) + CaH[14C]O3+ 2.015e-18 1.848e-18 -17.696 -17.733 -0.037 (0) + H[14C][18O]O2- 1.904e-19 1.742e-19 -18.720 -18.759 -0.039 (0) + H[14C]O[18O]O- 1.904e-19 1.742e-19 -18.720 -18.759 -0.039 (0) + H[14C]O2[18O]- 1.904e-19 1.742e-19 -18.720 -18.759 -0.039 (0) + Ca[14C]O3 1.105e-19 1.106e-19 -18.957 -18.956 0.001 (0) + [14C]O[18O] 8.256e-20 8.269e-20 -19.083 -19.083 0.001 (0) + [14C]O3-2 5.666e-20 3.969e-20 -19.247 -19.401 -0.155 (0) + CaH[14C]O2[18O]+ 4.020e-21 3.688e-21 -20.396 -20.433 -0.037 (0) + CaH[14C][18O]O2+ 4.020e-21 3.688e-21 -20.396 -20.433 -0.037 (0) + CaH[14C]O[18O]O+ 4.020e-21 3.688e-21 -20.396 -20.433 -0.037 (0) + Ca[14C]O2[18O] 6.611e-22 6.622e-22 -21.180 -21.179 0.001 (0) + H[14C][18O]2O- 3.798e-22 3.475e-22 -21.420 -21.459 -0.039 (0) + H[14C][18O]O[18O]- 3.798e-22 3.475e-22 -21.420 -21.459 -0.039 (0) + H[14C]O[18O]2- 3.798e-22 3.475e-22 -21.420 -21.459 -0.039 (0) + [14C]O2[18O]-2 3.391e-22 2.376e-22 -21.470 -21.624 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 7.353e-17 + O[18O] 7.338e-17 7.350e-17 -16.134 -16.134 0.001 (0) + [18O]2 7.321e-20 7.333e-20 -19.135 -19.135 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.40 -125.26 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.60 -22.10 -1.50 [14C][18O]2 + [14C]H4(g) -134.14 -137.00 -2.86 [14C]H4 + [14C]O2(g) -15.23 -16.70 -1.47 [14C]O2 + [14C]O[18O](g) -17.61 -19.40 -1.79 [14C]O[18O] + [18O]2(g) -16.84 -19.13 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.76 -13.61 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.91 -8.21 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.70 -5.51 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.60 -10.91 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.44 -123.30 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.17 -39.32 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.84 -13.73 -2.89 O2 + O[18O](g) -13.54 -16.43 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 56. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 55. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 9.22e-18 9.22e-18 1.84e-14 + Ca[14C]O2[18O](s) 5.68e-20 5.68e-20 1.14e-16 + Ca[14C]O[18O]2(s) 1.17e-22 1.17e-22 2.33e-19 + Ca[14C][18O]3(s) 7.97e-26 7.87e-26 1.59e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9894 permil + R(13C) 1.11609e-02 -1.7236 permil + R(14C) 1.86326e-14 1.5846 pmc + R(18O) H2O(l) 1.99519e-03 -4.9909 permil + R(18O) OH- 1.92123e-03 -41.878 permil + R(18O) H3O+ 2.04133e-03 18.017 permil + R(18O) O2(aq) 1.99519e-03 -4.9909 permil + R(13C) CO2(aq) 1.10811e-02 -8.8678 permil + R(14C) CO2(aq) 1.83667e-14 1.5619 pmc + R(18O) CO2(aq) 2.07916e-03 36.883 permil + R(18O) HCO3- 1.99519e-03 -4.9909 permil + R(13C) HCO3- 1.11775e-02 -0.2451 permil + R(14C) HCO3- 1.86876e-14 1.5892 pmc + R(18O) CO3-2 1.99519e-03 -4.9909 permil + R(13C) CO3-2 1.11614e-02 -1.6798 permil + R(14C) CO3-2 1.86341e-14 1.5847 pmc + R(18O) Calcite 2.05263e-03 23.655 permil + R(13C) Calcite 1.11996e-02 1.7351 permil + R(14C) Calcite 1.87617e-14 1.5955 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2462e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5913e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.518e-05 6.499e-05 + [14C] 1.088e-16 1.085e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.010 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.554e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 41 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -122.590 -122.589 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 1.430e-39 + H2 7.150e-40 7.162e-40 -39.146 -39.145 0.001 (0) +O(0) 1.623e-14 + O2 8.082e-15 8.095e-15 -14.092 -14.092 0.001 (0) + O[18O] 3.225e-17 3.230e-17 -16.491 -16.491 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -124.545 -124.544 0.001 (0) +[13C](4) 6.518e-05 + H[13C]O3- 5.257e-05 4.810e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.596e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.588e-08 4.596e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.126e-08 2.190e-08 -7.505 -7.660 -0.155 (0) + CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -136.326 -136.325 0.001 (0) +[14C](4) 1.088e-16 + H[14C]O3- 8.790e-17 8.041e-17 -16.056 -16.095 -0.039 (0) + [14C]O2 1.829e-17 1.832e-17 -16.738 -16.737 0.001 (0) + CaH[14C]O3+ 1.856e-18 1.703e-18 -17.731 -17.769 -0.037 (0) + H[14C][18O]O2- 1.754e-19 1.604e-19 -18.756 -18.795 -0.039 (0) + H[14C]O[18O]O- 1.754e-19 1.604e-19 -18.756 -18.795 -0.039 (0) + H[14C]O2[18O]- 1.754e-19 1.604e-19 -18.756 -18.795 -0.039 (0) + Ca[14C]O3 1.018e-19 1.019e-19 -18.992 -18.992 0.001 (0) + [14C]O[18O] 7.605e-20 7.618e-20 -19.119 -19.118 0.001 (0) + [14C]O3-2 5.220e-20 3.657e-20 -19.282 -19.437 -0.155 (0) + CaH[14C]O2[18O]+ 3.703e-21 3.397e-21 -20.431 -20.469 -0.037 (0) + CaH[14C][18O]O2+ 3.703e-21 3.397e-21 -20.431 -20.469 -0.037 (0) + CaH[14C]O[18O]O+ 3.703e-21 3.397e-21 -20.431 -20.469 -0.037 (0) + Ca[14C]O2[18O] 6.090e-22 6.100e-22 -21.215 -21.215 0.001 (0) + H[14C][18O]O[18O]- 3.499e-22 3.201e-22 -21.456 -21.495 -0.039 (0) + H[14C]O[18O]2- 3.499e-22 3.201e-22 -21.456 -21.495 -0.039 (0) + H[14C][18O]2O- 3.499e-22 3.201e-22 -21.456 -21.495 -0.039 (0) + [14C]O2[18O]-2 3.124e-22 2.189e-22 -21.505 -21.660 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 3.231e-17 + O[18O] 3.225e-17 3.230e-17 -16.491 -16.491 0.001 (0) + [18O]2 3.217e-20 3.222e-20 -19.493 -19.492 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -121.68 -124.54 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.63 -22.14 -1.50 [14C][18O]2 + [14C]H4(g) -133.47 -136.33 -2.86 [14C]H4 + [14C]O2(g) -15.27 -16.74 -1.47 [14C]O2 + [14C]O[18O](g) -17.65 -19.44 -1.79 [14C]O[18O] + [18O]2(g) -17.20 -19.49 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.80 -13.64 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.94 -8.24 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.73 -5.54 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.63 -10.94 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -119.73 -122.59 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -35.99 -39.14 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.20 -14.09 -2.89 O2 + O[18O](g) -13.90 -16.79 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 57. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 56. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 8.49e-18 8.49e-18 1.70e-14 + Ca[14C]O2[18O](s) 5.23e-20 5.23e-20 1.05e-16 + Ca[14C]O[18O]2(s) 1.07e-22 1.07e-22 2.15e-19 + Ca[14C][18O]3(s) 7.35e-26 7.25e-26 1.47e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9893 permil + R(13C) 1.11612e-02 -1.6972 permil + R(14C) 1.71649e-14 1.4597 pmc + R(18O) H2O(l) 1.99519e-03 -4.9908 permil + R(18O) OH- 1.92123e-03 -41.878 permil + R(18O) H3O+ 2.04133e-03 18.017 permil + R(13C) CO2(aq) 1.10813e-02 -8.8417 permil + R(14C) CO2(aq) 1.69199e-14 1.4389 pmc + R(18O) CO2(aq) 2.07916e-03 36.883 permil + R(18O) HCO3- 1.99519e-03 -4.9908 permil + R(13C) HCO3- 1.11778e-02 -0.2187 permil + R(14C) HCO3- 1.72156e-14 1.4641 pmc + R(18O) CO3-2 1.99519e-03 -4.9908 permil + R(13C) CO3-2 1.11617e-02 -1.6535 permil + R(14C) CO3-2 1.71662e-14 1.4599 pmc + R(13C) CH4(aq) 1.10813e-02 -8.8417 permil + R(14C) CH4(aq) 1.69199e-14 1.4389 pmc + R(18O) Calcite 2.05263e-03 23.656 permil + R(13C) Calcite 1.11999e-02 1.7615 permil + R(14C) Calcite 1.72838e-14 1.4699 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -6.1062e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6274e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 1.7319e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 2.1538e-11 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.518e-05 6.499e-05 + [14C] 1.002e-16 9.995e-17 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.695 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.554e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 41 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 1.115e-21 + CH4 1.115e-21 1.117e-21 -20.953 -20.952 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 3.669e-14 + H2 1.835e-14 1.838e-14 -13.736 -13.736 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -64.911 -64.910 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.310 -67.309 0.001 (0) +[13C](-4) 1.236e-23 + [13C]H4 1.236e-23 1.238e-23 -22.908 -22.907 0.001 (0) +[13C](4) 6.518e-05 + H[13C]O3- 5.257e-05 4.810e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + H[13C][18O]O2- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.589e-08 4.596e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-08 2.190e-08 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 1.887e-35 + [14C]H4 1.887e-35 1.890e-35 -34.724 -34.724 0.001 (0) +[14C](4) 1.002e-16 + H[14C]O3- 8.097e-17 7.408e-17 -16.092 -16.130 -0.039 (0) + [14C]O2 1.685e-17 1.688e-17 -16.773 -16.773 0.001 (0) + CaH[14C]O3+ 1.710e-18 1.569e-18 -17.767 -17.805 -0.037 (0) + H[14C][18O]O2- 1.616e-19 1.478e-19 -18.792 -18.830 -0.039 (0) + H[14C]O[18O]O- 1.616e-19 1.478e-19 -18.792 -18.830 -0.039 (0) + H[14C]O2[18O]- 1.616e-19 1.478e-19 -18.792 -18.830 -0.039 (0) + Ca[14C]O3 9.374e-20 9.389e-20 -19.028 -19.027 0.001 (0) + [14C]O[18O] 7.006e-20 7.018e-20 -19.155 -19.154 0.001 (0) + [14C]O3-2 4.808e-20 3.369e-20 -19.318 -19.473 -0.155 (0) + CaH[14C]O2[18O]+ 3.412e-21 3.129e-21 -20.467 -20.505 -0.037 (0) + CaH[14C][18O]O2+ 3.412e-21 3.129e-21 -20.467 -20.505 -0.037 (0) + CaH[14C]O[18O]O+ 3.412e-21 3.129e-21 -20.467 -20.505 -0.037 (0) + Ca[14C]O2[18O] 5.611e-22 5.620e-22 -21.251 -21.250 0.001 (0) + H[14C]O[18O]2- 3.223e-22 2.949e-22 -21.492 -21.530 -0.039 (0) + H[14C][18O]2O- 3.223e-22 2.949e-22 -21.492 -21.530 -0.039 (0) + H[14C][18O]O[18O]- 3.223e-22 2.949e-22 -21.492 -21.530 -0.039 (0) + [14C]O2[18O]-2 2.878e-22 2.016e-22 -21.541 -21.695 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -67.310 -67.309 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.311 -70.310 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -20.05 -22.91 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.67 -22.17 -1.50 [14C][18O]2 + [14C]H4(g) -31.86 -34.72 -2.86 [14C]H4 + [14C]O2(g) -15.30 -16.77 -1.47 [14C]O2 + [14C]O[18O](g) -17.69 -19.47 -1.79 [14C]O[18O] + [18O]2(g) -68.02 -70.31 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.83 -13.68 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.98 -8.28 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.77 -5.58 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.67 -10.98 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -18.09 -20.95 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.59 -13.74 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -62.02 -64.91 -2.89 O2 + O[18O](g) -64.72 -67.61 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 58. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 57. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 7.82e-18 7.82e-18 1.56e-14 + Ca[14C]O2[18O](s) 4.82e-20 4.82e-20 9.64e-17 + Ca[14C]O[18O]2(s) 9.89e-23 9.89e-23 1.98e-19 + Ca[14C][18O]3(s) 6.77e-26 6.67e-26 1.35e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9891 permil + R(13C) 1.11615e-02 -1.6729 permil + R(14C) 1.58128e-14 1.3448 pmc + R(18O) H2O(l) 1.99519e-03 -4.9907 permil + R(18O) OH- 1.92123e-03 -41.878 permil + R(18O) H3O+ 2.04133e-03 18.017 permil + R(13C) CO2(aq) 1.10816e-02 -8.8175 permil + R(14C) CO2(aq) 1.55871e-14 1.3256 pmc + R(18O) CO2(aq) 2.07916e-03 36.883 permil + R(18O) HCO3- 1.99519e-03 -4.9907 permil + R(13C) HCO3- 1.11780e-02 -0.19438 permil + R(14C) HCO3- 1.58595e-14 1.3487 pmc + R(18O) CO3-2 1.99519e-03 -4.9907 permil + R(13C) CO3-2 1.11620e-02 -1.6292 permil + R(14C) CO3-2 1.58140e-14 1.3449 pmc + R(13C) CH4(aq) 1.10816e-02 -8.8175 permil + R(14C) CH4(aq) 1.55871e-14 1.3256 pmc + R(18O) Calcite 2.05263e-03 23.656 permil + R(13C) Calcite 1.12002e-02 1.7859 permil + R(14C) Calcite 1.59224e-14 1.3541 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -6.5503e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5953e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -4.3299e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -2.4425e-12 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.518e-05 6.499e-05 + [14C] 9.234e-17 9.207e-17 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.840 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.553e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 61 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 1.613e-20 + CH4 1.613e-20 1.615e-20 -19.792 -19.792 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 7.156e-14 + H2 3.578e-14 3.584e-14 -13.446 -13.446 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.491 -65.490 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.890 -67.889 0.001 (0) +[13C](-4) 1.787e-22 + [13C]H4 1.787e-22 1.790e-22 -21.748 -21.747 0.001 (0) +[13C](4) 6.518e-05 + H[13C]O3- 5.258e-05 4.810e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + H[13C]O[18O]O- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.589e-08 4.596e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-08 2.190e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 2.514e-34 + [14C]H4 2.514e-34 2.518e-34 -33.600 -33.599 0.001 (0) +[14C](4) 9.234e-17 + H[14C]O3- 7.459e-17 6.824e-17 -16.127 -16.166 -0.039 (0) + [14C]O2 1.552e-17 1.555e-17 -16.809 -16.808 0.001 (0) + CaH[14C]O3+ 1.575e-18 1.445e-18 -17.803 -17.840 -0.037 (0) + H[14C][18O]O2- 1.488e-19 1.362e-19 -18.827 -18.866 -0.039 (0) + H[14C]O[18O]O- 1.488e-19 1.362e-19 -18.827 -18.866 -0.039 (0) + H[14C]O2[18O]- 1.488e-19 1.362e-19 -18.827 -18.866 -0.039 (0) + Ca[14C]O3 8.635e-20 8.649e-20 -19.064 -19.063 0.001 (0) + [14C]O[18O] 6.454e-20 6.465e-20 -19.190 -19.189 0.001 (0) + [14C]O3-2 4.430e-20 3.103e-20 -19.354 -19.508 -0.155 (0) + CaH[14C]O2[18O]+ 3.143e-21 2.883e-21 -20.503 -20.540 -0.037 (0) + CaH[14C][18O]O2+ 3.143e-21 2.883e-21 -20.503 -20.540 -0.037 (0) + CaH[14C]O[18O]O+ 3.143e-21 2.883e-21 -20.503 -20.540 -0.037 (0) + Ca[14C]O2[18O] 5.169e-22 5.177e-22 -21.287 -21.286 0.001 (0) + H[14C][18O]2O- 2.969e-22 2.717e-22 -21.527 -21.566 -0.039 (0) + H[14C][18O]O[18O]- 2.969e-22 2.717e-22 -21.527 -21.566 -0.039 (0) + H[14C]O[18O]2- 2.969e-22 2.717e-22 -21.527 -21.566 -0.039 (0) + [14C]O2[18O]-2 2.651e-22 1.857e-22 -21.577 -21.731 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -67.890 -67.889 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.891 -70.890 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -18.89 -21.75 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.70 -22.21 -1.50 [14C][18O]2 + [14C]H4(g) -30.74 -33.60 -2.86 [14C]H4 + [14C]O2(g) -15.34 -16.81 -1.47 [14C]O2 + [14C]O[18O](g) -17.72 -19.51 -1.79 [14C]O[18O] + [18O]2(g) -68.60 -70.89 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.87 -13.71 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.02 -8.31 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.81 -5.61 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.70 -11.01 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -16.93 -19.79 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.30 -13.45 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -62.60 -65.49 -2.89 O2 + O[18O](g) -65.30 -68.19 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 59. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 58. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 7.21e-18 7.21e-18 1.44e-14 + Ca[14C]O2[18O](s) 4.44e-20 4.44e-20 8.88e-17 + Ca[14C]O[18O]2(s) 9.11e-23 9.11e-23 1.82e-19 + Ca[14C][18O]3(s) 6.23e-26 6.13e-26 1.25e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.989 permil + R(13C) 1.11617e-02 -1.6506 permil + R(14C) 1.45672e-14 1.2388 pmc + R(18O) H2O(l) 1.99519e-03 -4.9905 permil + R(18O) OH- 1.92123e-03 -41.878 permil + R(18O) H3O+ 2.04133e-03 18.017 permil + R(13C) CO2(aq) 1.10819e-02 -8.7953 permil + R(14C) CO2(aq) 1.43593e-14 1.2211 pmc + R(18O) CO2(aq) 2.07916e-03 36.883 permil + R(18O) HCO3- 1.99519e-03 -4.9905 permil + R(13C) HCO3- 1.11783e-02 -0.17197 permil + R(14C) HCO3- 1.46102e-14 1.2425 pmc + R(18O) CO3-2 1.99519e-03 -4.9905 permil + R(13C) CO3-2 1.11622e-02 -1.6068 permil + R(14C) CO3-2 1.45683e-14 1.2389 pmc + R(13C) CH4(aq) 1.10819e-02 -8.7953 permil + R(14C) CH4(aq) 1.43593e-14 1.2211 pmc + R(18O) Calcite 2.05263e-03 23.656 permil + R(13C) Calcite 1.12004e-02 1.8083 permil + R(14C) Calcite 1.46681e-14 1.2474 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -6.1062e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6795e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 3.1086e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -3.1086e-12 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.518e-05 6.499e-05 + [14C] 8.507e-17 8.482e-17 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.025 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.560e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 25 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 4.837e-19 + CH4 4.837e-19 4.845e-19 -18.315 -18.315 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 1.675e-13 + H2 8.373e-14 8.387e-14 -13.077 -13.076 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.230 -66.229 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.629 -68.628 0.001 (0) +[13C](-4) 5.361e-21 + [13C]H4 5.361e-21 5.369e-21 -20.271 -20.270 0.001 (0) +[13C](4) 6.518e-05 + H[13C]O3- 5.258e-05 4.810e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.105e-05 -4.957 -4.957 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.589e-08 4.596e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-08 2.190e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 6.946e-33 + [14C]H4 6.946e-33 6.957e-33 -32.158 -32.158 0.001 (0) +[14C](4) 8.507e-17 + H[14C]O3- 6.872e-17 6.287e-17 -16.163 -16.202 -0.039 (0) + [14C]O2 1.430e-17 1.432e-17 -16.845 -16.844 0.001 (0) + CaH[14C]O3+ 1.451e-18 1.331e-18 -17.838 -17.876 -0.037 (0) + H[14C][18O]O2- 1.371e-19 1.254e-19 -18.863 -18.902 -0.039 (0) + H[14C]O[18O]O- 1.371e-19 1.254e-19 -18.863 -18.902 -0.039 (0) + H[14C]O2[18O]- 1.371e-19 1.254e-19 -18.863 -18.902 -0.039 (0) + Ca[14C]O3 7.955e-20 7.968e-20 -19.099 -19.099 0.001 (0) + [14C]O[18O] 5.946e-20 5.956e-20 -19.226 -19.225 0.001 (0) + [14C]O3-2 4.081e-20 2.859e-20 -19.389 -19.544 -0.155 (0) + CaH[14C]O2[18O]+ 2.895e-21 2.656e-21 -20.538 -20.576 -0.037 (0) + CaH[14C][18O]O2+ 2.895e-21 2.656e-21 -20.538 -20.576 -0.037 (0) + CaH[14C]O[18O]O+ 2.895e-21 2.656e-21 -20.538 -20.576 -0.037 (0) + Ca[14C]O2[18O] 4.762e-22 4.769e-22 -21.322 -21.322 0.001 (0) + H[14C][18O]O[18O]- 2.736e-22 2.503e-22 -21.563 -21.602 -0.039 (0) + H[14C]O[18O]2- 2.736e-22 2.503e-22 -21.563 -21.602 -0.039 (0) + H[14C][18O]2O- 2.736e-22 2.503e-22 -21.563 -21.602 -0.039 (0) + [14C]O2[18O]-2 2.443e-22 1.711e-22 -21.612 -21.767 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.629 -68.628 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.630 -71.629 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -17.41 -20.27 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.74 -22.24 -1.50 [14C][18O]2 + [14C]H4(g) -29.30 -32.16 -2.86 [14C]H4 + [14C]O2(g) -15.38 -16.84 -1.47 [14C]O2 + [14C]O[18O](g) -17.76 -19.54 -1.79 [14C]O[18O] + [18O]2(g) -69.34 -71.63 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.90 -13.75 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.05 -8.35 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.84 -5.65 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.74 -11.05 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -15.45 -18.31 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.93 -13.08 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.34 -66.23 -2.89 O2 + O[18O](g) -66.04 -68.93 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 60. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 59. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 6.64e-18 6.64e-18 1.33e-14 + Ca[14C]O2[18O](s) 4.09e-20 4.09e-20 8.18e-17 + Ca[14C]O[18O]2(s) 8.39e-23 8.39e-23 1.68e-19 + Ca[14C][18O]3(s) 5.74e-26 5.64e-26 1.15e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9889 permil + R(13C) 1.11620e-02 -1.6299 permil + R(14C) 1.34197e-14 1.1412 pmc + R(18O) H2O(l) 1.99519e-03 -4.9904 permil + R(18O) OH- 1.92123e-03 -41.878 permil + R(18O) H3O+ 2.04133e-03 18.018 permil + R(13C) CO2(aq) 1.10821e-02 -8.7748 permil + R(14C) CO2(aq) 1.32282e-14 1.125 pmc + R(18O) CO2(aq) 2.07916e-03 36.884 permil + R(18O) HCO3- 1.99519e-03 -4.9904 permil + R(13C) HCO3- 1.11785e-02 -0.15131 permil + R(14C) HCO3- 1.34593e-14 1.1446 pmc + R(18O) CO3-2 1.99519e-03 -4.9904 permil + R(13C) CO3-2 1.11625e-02 -1.5862 permil + R(14C) CO3-2 1.34207e-14 1.1413 pmc + R(13C) CH4(aq) 1.10821e-02 -8.7748 permil + R(14C) CH4(aq) 1.32282e-14 1.125 pmc + R(18O) Calcite 2.05263e-03 23.656 permil + R(13C) Calcite 1.12006e-02 1.829 permil + R(14C) Calcite 1.35127e-14 1.1491 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.8134e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 1.4433e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 8.2157e-12 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.518e-05 6.499e-05 + [14C] 7.837e-17 7.814e-17 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.068 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.561e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 38 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 1.069e-18 + CH4 1.069e-18 1.071e-18 -17.971 -17.970 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 2.042e-13 + H2 1.021e-13 1.023e-13 -12.991 -12.990 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.402 -66.401 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.801 -68.800 0.001 (0) +[13C](-4) 1.185e-20 + [13C]H4 1.185e-20 1.187e-20 -19.926 -19.926 0.001 (0) +[13C](4) 6.518e-05 + H[13C]O3- 5.258e-05 4.810e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + H[13C][18O]O2- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.589e-08 4.596e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-08 2.190e-08 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 1.414e-32 + [14C]H4 1.414e-32 1.416e-32 -31.850 -31.849 0.001 (0) +[14C](4) 7.837e-17 + H[14C]O3- 6.330e-17 5.792e-17 -16.199 -16.237 -0.039 (0) + [14C]O2 1.317e-17 1.319e-17 -16.880 -16.880 0.001 (0) + CaH[14C]O3+ 1.337e-18 1.226e-18 -17.874 -17.911 -0.037 (0) + H[14C][18O]O2- 1.263e-19 1.156e-19 -18.899 -18.937 -0.039 (0) + H[14C]O[18O]O- 1.263e-19 1.156e-19 -18.899 -18.937 -0.039 (0) + H[14C]O2[18O]- 1.263e-19 1.156e-19 -18.899 -18.937 -0.039 (0) + Ca[14C]O3 7.328e-20 7.340e-20 -19.135 -19.134 0.001 (0) + [14C]O[18O] 5.478e-20 5.487e-20 -19.261 -19.261 0.001 (0) + [14C]O3-2 3.759e-20 2.634e-20 -19.425 -19.579 -0.155 (0) + CaH[14C]O2[18O]+ 2.667e-21 2.447e-21 -20.574 -20.611 -0.037 (0) + CaH[14C][18O]O2+ 2.667e-21 2.447e-21 -20.574 -20.611 -0.037 (0) + CaH[14C]O[18O]O+ 2.667e-21 2.447e-21 -20.574 -20.611 -0.037 (0) + Ca[14C]O2[18O] 4.386e-22 4.394e-22 -21.358 -21.357 0.001 (0) + H[14C]O[18O]2- 2.520e-22 2.306e-22 -21.599 -21.637 -0.039 (0) + H[14C][18O]2O- 2.520e-22 2.306e-22 -21.599 -21.637 -0.039 (0) + H[14C][18O]O[18O]- 2.520e-22 2.306e-22 -21.599 -21.637 -0.039 (0) + [14C]O2[18O]-2 2.250e-22 1.576e-22 -21.648 -21.802 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.801 -68.800 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.802 -71.801 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -17.07 -19.93 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.78 -22.28 -1.50 [14C][18O]2 + [14C]H4(g) -28.99 -31.85 -2.86 [14C]H4 + [14C]O2(g) -15.41 -16.88 -1.47 [14C]O2 + [14C]O[18O](g) -17.79 -19.58 -1.79 [14C]O[18O] + [18O]2(g) -69.51 -71.80 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.94 -13.79 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.09 -8.39 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.88 -5.69 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.78 -11.09 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -15.11 -17.97 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.84 -12.99 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.51 -66.40 -2.89 O2 + O[18O](g) -66.21 -69.10 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 61. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 60. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 6.12e-18 6.12e-18 1.22e-14 + Ca[14C]O2[18O](s) 3.77e-20 3.77e-20 7.53e-17 + Ca[14C]O[18O]2(s) 7.73e-23 7.73e-23 1.55e-19 + Ca[14C][18O]3(s) 5.29e-26 5.19e-26 1.06e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9887 permil + R(13C) 1.11622e-02 -1.6109 permil + R(14C) 1.23626e-14 1.0513 pmc + R(18O) H2O(l) 1.99519e-03 -4.9902 permil + R(18O) OH- 1.92123e-03 -41.878 permil + R(18O) H3O+ 2.04133e-03 18.018 permil + R(13C) CO2(aq) 1.10823e-02 -8.756 permil + R(14C) CO2(aq) 1.21861e-14 1.0363 pmc + R(18O) CO2(aq) 2.07916e-03 36.884 permil + R(18O) HCO3- 1.99519e-03 -4.9902 permil + R(13C) HCO3- 1.11787e-02 -0.13228 permil + R(14C) HCO3- 1.23991e-14 1.0544 pmc + R(18O) CO3-2 1.99519e-03 -4.9902 permil + R(13C) CO3-2 1.11627e-02 -1.5672 permil + R(14C) CO3-2 1.23635e-14 1.0514 pmc + R(13C) CH4(aq) 1.10823e-02 -8.756 permil + R(14C) CH4(aq) 1.21861e-14 1.0363 pmc + R(18O) Calcite 2.05264e-03 23.656 permil + R(13C) Calcite 1.12009e-02 1.8481 permil + R(14C) Calcite 1.24483e-14 1.0586 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5754e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 1.1102e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 3.1086e-12 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.518e-05 6.499e-05 + [14C] 7.219e-17 7.198e-17 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.090 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.561e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 28 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 1.620e-18 + CH4 1.620e-18 1.623e-18 -17.790 -17.790 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 2.266e-13 + H2 1.133e-13 1.135e-13 -12.946 -12.945 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.492 -66.491 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.891 -68.890 0.001 (0) +[13C](-4) 1.796e-20 + [13C]H4 1.796e-20 1.799e-20 -19.746 -19.745 0.001 (0) +[13C](4) 6.518e-05 + H[13C]O3- 5.258e-05 4.810e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.018e-06 -5.955 -5.992 -0.037 (0) + H[13C]O[18O]O- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.597e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-08 2.190e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 1.975e-32 + [14C]H4 1.975e-32 1.978e-32 -31.704 -31.704 0.001 (0) +[14C](4) 7.219e-17 + H[14C]O3- 5.832e-17 5.335e-17 -16.234 -16.273 -0.039 (0) + [14C]O2 1.213e-17 1.215e-17 -16.916 -16.915 0.001 (0) + CaH[14C]O3+ 1.231e-18 1.130e-18 -17.910 -17.947 -0.037 (0) + H[14C][18O]O2- 1.164e-19 1.065e-19 -18.934 -18.973 -0.039 (0) + H[14C]O[18O]O- 1.164e-19 1.065e-19 -18.934 -18.973 -0.039 (0) + H[14C]O2[18O]- 1.164e-19 1.065e-19 -18.934 -18.973 -0.039 (0) + Ca[14C]O3 6.751e-20 6.762e-20 -19.171 -19.170 0.001 (0) + [14C]O[18O] 5.046e-20 5.054e-20 -19.297 -19.296 0.001 (0) + [14C]O3-2 3.463e-20 2.426e-20 -19.461 -19.615 -0.155 (0) + CaH[14C]O2[18O]+ 2.457e-21 2.254e-21 -20.610 -20.647 -0.037 (0) + CaH[14C][18O]O2+ 2.457e-21 2.254e-21 -20.610 -20.647 -0.037 (0) + CaH[14C]O[18O]O+ 2.457e-21 2.254e-21 -20.610 -20.647 -0.037 (0) + Ca[14C]O2[18O] 4.041e-22 4.048e-22 -21.394 -21.393 0.001 (0) + H[14C][18O]2O- 2.322e-22 2.124e-22 -21.634 -21.673 -0.039 (0) + H[14C][18O]O[18O]- 2.322e-22 2.124e-22 -21.634 -21.673 -0.039 (0) + H[14C]O[18O]2- 2.322e-22 2.124e-22 -21.634 -21.673 -0.039 (0) + [14C]O2[18O]-2 2.073e-22 1.452e-22 -21.683 -21.838 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.891 -68.890 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.892 -71.892 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.89 -19.75 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.81 -22.32 -1.50 [14C][18O]2 + [14C]H4(g) -28.84 -31.70 -2.86 [14C]H4 + [14C]O2(g) -15.45 -16.92 -1.47 [14C]O2 + [14C]O[18O](g) -17.83 -19.62 -1.79 [14C]O[18O] + [18O]2(g) -69.60 -71.89 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.98 -13.82 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.12 -8.42 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.91 -5.72 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.81 -11.12 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.93 -17.79 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.80 -12.95 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.60 -66.49 -2.89 O2 + O[18O](g) -66.30 -69.19 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 62. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 61. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 5.64e-18 5.64e-18 1.13e-14 + Ca[14C]O2[18O](s) 3.47e-20 3.47e-20 6.94e-17 + Ca[14C]O[18O]2(s) 7.12e-23 7.12e-23 1.42e-19 + Ca[14C][18O]3(s) 4.87e-26 4.77e-26 9.75e-23 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9886 permil + R(13C) 1.11624e-02 -1.5934 permil + R(14C) 1.13888e-14 0.96852 pmc + R(18O) H2O(l) 1.99519e-03 -4.9901 permil + R(18O) OH- 1.92123e-03 -41.877 permil + R(18O) H3O+ 2.04133e-03 18.018 permil + R(13C) CO2(aq) 1.10825e-02 -8.7386 permil + R(14C) CO2(aq) 1.12262e-14 0.9547 pmc + R(18O) CO2(aq) 2.07916e-03 36.884 permil + R(18O) HCO3- 1.99519e-03 -4.9901 permil + R(13C) HCO3- 1.11789e-02 -0.11474 permil + R(14C) HCO3- 1.14224e-14 0.97139 pmc + R(18O) CO3-2 1.99519e-03 -4.9901 permil + R(13C) CO3-2 1.11629e-02 -1.5497 permil + R(14C) CO3-2 1.13896e-14 0.9686 pmc + R(13C) CH4(aq) 1.10825e-02 -8.7386 permil + R(14C) CH4(aq) 1.12262e-14 0.9547 pmc + R(18O) Calcite 2.05264e-03 23.656 permil + R(13C) Calcite 1.12011e-02 1.8657 permil + R(14C) Calcite 1.14677e-14 0.97524 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5663e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 3.9968e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -6.2172e-12 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.519e-05 6.500e-05 + [14C] 6.651e-17 6.631e-17 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.076 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.561e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 30 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 1.249e-18 + CH4 1.249e-18 1.251e-18 -17.903 -17.903 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 2.123e-13 + H2 1.061e-13 1.063e-13 -12.974 -12.973 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.436 -66.435 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.835 -68.834 0.001 (0) +[13C](-4) 1.384e-20 + [13C]H4 1.384e-20 1.387e-20 -19.859 -19.858 0.001 (0) +[13C](4) 6.519e-05 + H[13C]O3- 5.258e-05 4.810e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.648e-10 3.654e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 1.402e-32 + [14C]H4 1.402e-32 1.405e-32 -31.853 -31.852 0.001 (0) +[14C](4) 6.651e-17 + H[14C]O3- 5.372e-17 4.915e-17 -16.270 -16.308 -0.039 (0) + [14C]O2 1.118e-17 1.120e-17 -16.952 -16.951 0.001 (0) + CaH[14C]O3+ 1.134e-18 1.041e-18 -17.945 -17.983 -0.037 (0) + H[14C][18O]O2- 1.072e-19 9.807e-20 -18.970 -19.008 -0.039 (0) + H[14C]O[18O]O- 1.072e-19 9.807e-20 -18.970 -19.008 -0.039 (0) + H[14C]O2[18O]- 1.072e-19 9.807e-20 -18.970 -19.008 -0.039 (0) + Ca[14C]O3 6.219e-20 6.230e-20 -19.206 -19.206 0.001 (0) + [14C]O[18O] 4.649e-20 4.656e-20 -19.333 -19.332 0.001 (0) + [14C]O3-2 3.190e-20 2.235e-20 -19.496 -19.651 -0.155 (0) + CaH[14C]O2[18O]+ 2.264e-21 2.076e-21 -20.645 -20.683 -0.037 (0) + CaH[14C][18O]O2+ 2.264e-21 2.076e-21 -20.645 -20.683 -0.037 (0) + CaH[14C]O[18O]O+ 2.264e-21 2.076e-21 -20.645 -20.683 -0.037 (0) + Ca[14C]O2[18O] 3.723e-22 3.729e-22 -21.429 -21.428 0.001 (0) + H[14C][18O]O[18O]- 2.139e-22 1.957e-22 -21.670 -21.708 -0.039 (0) + H[14C]O[18O]2- 2.139e-22 1.957e-22 -21.670 -21.708 -0.039 (0) + H[14C][18O]2O- 2.139e-22 1.957e-22 -21.670 -21.708 -0.039 (0) + [14C]O2[18O]-2 1.910e-22 1.338e-22 -21.719 -21.874 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.835 -68.834 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.836 -71.835 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -17.00 -19.86 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.85 -22.35 -1.50 [14C][18O]2 + [14C]H4(g) -28.99 -31.85 -2.86 [14C]H4 + [14C]O2(g) -15.48 -16.95 -1.47 [14C]O2 + [14C]O[18O](g) -17.86 -19.65 -1.79 [14C]O[18O] + [18O]2(g) -69.54 -71.83 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.01 -13.86 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.16 -8.46 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.95 -5.76 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.85 -11.16 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -15.04 -17.90 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.82 -12.97 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.54 -66.43 -2.89 O2 + O[18O](g) -66.24 -69.13 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 63. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 62. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 5.19e-18 5.19e-18 1.04e-14 + Ca[14C]O2[18O](s) 3.20e-20 3.20e-20 6.39e-17 + Ca[14C]O[18O]2(s) 6.56e-23 6.56e-23 1.31e-19 + Ca[14C][18O]3(s) 4.49e-26 4.39e-26 8.98e-23 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9885 permil + R(13C) 1.11626e-02 -1.5773 permil + R(14C) 1.04916e-14 0.89223 pmc + R(18O) H2O(l) 1.99519e-03 -4.99 permil + R(18O) OH- 1.92123e-03 -41.877 permil + R(18O) H3O+ 2.04133e-03 18.018 permil + R(13C) CO2(aq) 1.10827e-02 -8.7226 permil + R(14C) CO2(aq) 1.03419e-14 0.8795 pmc + R(18O) CO2(aq) 2.07916e-03 36.884 permil + R(18O) HCO3- 1.99519e-03 -4.99 permil + R(13C) HCO3- 1.11791e-02 -0.098584 permil + R(14C) HCO3- 1.05226e-14 0.89487 pmc + R(18O) CO3-2 1.99519e-03 -4.99 permil + R(13C) CO3-2 1.11631e-02 -1.5335 permil + R(14C) CO3-2 1.04925e-14 0.8923 pmc + R(13C) CH4(aq) 1.10827e-02 -8.7226 permil + R(14C) CH4(aq) 1.03419e-14 0.8795 pmc + R(18O) Calcite 2.05264e-03 23.656 permil + R(13C) Calcite 1.12012e-02 1.8819 permil + R(14C) Calcite 1.05644e-14 0.89842 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6798e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -7.7716e-13 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -6.9944e-12 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.519e-05 6.500e-05 + [14C] 6.127e-17 6.109e-17 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.075 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.561e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 30 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 1.215e-18 + CH4 1.215e-18 1.217e-18 -17.915 -17.915 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 2.108e-13 + H2 1.054e-13 1.056e-13 -12.977 -12.976 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.430 -66.429 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.829 -68.828 0.001 (0) +[13C](-4) 1.347e-20 + [13C]H4 1.347e-20 1.349e-20 -19.871 -19.870 0.001 (0) +[13C](4) 6.519e-05 + H[13C]O3- 5.258e-05 4.810e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) + H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 1.257e-32 + [14C]H4 1.257e-32 1.259e-32 -31.901 -31.900 0.001 (0) +[14C](4) 6.127e-17 + H[14C]O3- 4.949e-17 4.528e-17 -16.305 -16.344 -0.039 (0) + [14C]O2 1.030e-17 1.032e-17 -16.987 -16.987 0.001 (0) + CaH[14C]O3+ 1.045e-18 9.587e-19 -17.981 -18.018 -0.037 (0) + H[14C][18O]O2- 9.875e-20 9.034e-20 -19.005 -19.044 -0.039 (0) + H[14C]O[18O]O- 9.875e-20 9.034e-20 -19.005 -19.044 -0.039 (0) + H[14C]O2[18O]- 9.875e-20 9.034e-20 -19.005 -19.044 -0.039 (0) + Ca[14C]O3 5.729e-20 5.739e-20 -19.242 -19.241 0.001 (0) + [14C]O[18O] 4.282e-20 4.289e-20 -19.368 -19.368 0.001 (0) + [14C]O3-2 2.939e-20 2.059e-20 -19.532 -19.686 -0.155 (0) + CaH[14C]O2[18O]+ 2.085e-21 1.913e-21 -20.681 -20.718 -0.037 (0) + CaH[14C][18O]O2+ 2.085e-21 1.913e-21 -20.681 -20.718 -0.037 (0) + CaH[14C]O[18O]O+ 2.085e-21 1.913e-21 -20.681 -20.718 -0.037 (0) + Ca[14C]O2[18O] 3.429e-22 3.435e-22 -21.465 -21.464 0.001 (0) + H[14C]O[18O]2- 1.970e-22 1.802e-22 -21.705 -21.744 -0.039 (0) + H[14C][18O]2O- 1.970e-22 1.802e-22 -21.705 -21.744 -0.039 (0) + H[14C][18O]O[18O]- 1.970e-22 1.802e-22 -21.705 -21.744 -0.039 (0) + [14C]O2[18O]-2 1.759e-22 1.232e-22 -21.755 -21.909 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.829 -68.828 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.830 -71.829 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -17.01 -19.87 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.88 -22.39 -1.50 [14C][18O]2 + [14C]H4(g) -29.04 -31.90 -2.86 [14C]H4 + [14C]O2(g) -15.52 -16.99 -1.47 [14C]O2 + [14C]O[18O](g) -17.90 -19.69 -1.79 [14C]O[18O] + [18O]2(g) -69.54 -71.83 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.05 -13.89 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.19 -8.49 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.98 -5.79 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.88 -11.19 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -15.05 -17.91 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.83 -12.98 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.54 -66.43 -2.89 O2 + O[18O](g) -66.24 -69.13 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 64. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 63. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 4.78e-18 4.78e-18 9.57e-15 + Ca[14C]O2[18O](s) 2.95e-20 2.95e-20 5.89e-17 + Ca[14C]O[18O]2(s) 6.05e-23 6.05e-23 1.21e-19 + Ca[14C][18O]3(s) 4.14e-26 4.04e-26 8.27e-23 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9883 permil + R(13C) 1.11627e-02 -1.5624 permil + R(14C) 9.66519e-15 0.82195 pmc + R(18O) H2O(l) 1.99519e-03 -4.9898 permil + R(18O) OH- 1.92123e-03 -41.877 permil + R(18O) H3O+ 2.04133e-03 18.018 permil + R(13C) CO2(aq) 1.10828e-02 -8.7078 permil + R(14C) CO2(aq) 9.52725e-15 0.81022 pmc + R(18O) CO2(aq) 2.07916e-03 36.884 permil + R(18O) HCO3- 1.99519e-03 -4.9898 permil + R(13C) HCO3- 1.11793e-02 -0.083693 permil + R(14C) HCO3- 9.69374e-15 0.82438 pmc + R(18O) CO3-2 1.99519e-03 -4.9898 permil + R(13C) CO3-2 1.11632e-02 -1.5187 permil + R(14C) CO3-2 9.66594e-15 0.82201 pmc + R(13C) CH4(aq) 1.10828e-02 -8.7078 permil + R(14C) CH4(aq) 9.52725e-15 0.81022 pmc + R(18O) Calcite 2.05264e-03 23.657 permil + R(13C) Calcite 1.12014e-02 1.8968 permil + R(14C) Calcite 9.73218e-15 0.82765 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5813e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -9.992e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.2212e-11 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.519e-05 6.500e-05 + [14C] 5.644e-17 5.628e-17 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.096 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.561e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 26 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 1.796e-18 + CH4 1.796e-18 1.798e-18 -17.746 -17.745 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 2.324e-13 + H2 1.162e-13 1.164e-13 -12.935 -12.934 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.514 -66.514 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.913 -68.913 0.001 (0) +[13C](-4) 1.990e-20 + [13C]H4 1.990e-20 1.993e-20 -19.701 -19.700 0.001 (0) +[13C](4) 6.519e-05 + H[13C]O3- 5.258e-05 4.810e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) + H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 1.711e-32 + [14C]H4 1.711e-32 1.713e-32 -31.767 -31.766 0.001 (0) +[14C](4) 5.644e-17 + H[14C]O3- 4.559e-17 4.171e-17 -16.341 -16.380 -0.039 (0) + [14C]O2 9.487e-18 9.503e-18 -17.023 -17.022 0.001 (0) + CaH[14C]O3+ 9.628e-19 8.832e-19 -18.016 -18.054 -0.037 (0) + H[14C][18O]O2- 9.097e-20 8.322e-20 -19.041 -19.080 -0.039 (0) + H[14C]O[18O]O- 9.097e-20 8.322e-20 -19.041 -19.080 -0.039 (0) + H[14C]O2[18O]- 9.097e-20 8.322e-20 -19.041 -19.080 -0.039 (0) + Ca[14C]O3 5.278e-20 5.287e-20 -19.278 -19.277 0.001 (0) + [14C]O[18O] 3.945e-20 3.952e-20 -19.404 -19.403 0.001 (0) + [14C]O3-2 2.708e-20 1.897e-20 -19.567 -19.722 -0.155 (0) + CaH[14C]O2[18O]+ 1.921e-21 1.762e-21 -20.716 -20.754 -0.037 (0) + CaH[14C][18O]O2+ 1.921e-21 1.762e-21 -20.716 -20.754 -0.037 (0) + CaH[14C]O[18O]O+ 1.921e-21 1.762e-21 -20.716 -20.754 -0.037 (0) + Ca[14C]O2[18O] 3.159e-22 3.164e-22 -21.500 -21.500 0.001 (0) + H[14C][18O]2O- 1.815e-22 1.660e-22 -21.741 -21.780 -0.039 (0) + H[14C][18O]O[18O]- 1.815e-22 1.660e-22 -21.741 -21.780 -0.039 (0) + H[14C]O[18O]2- 1.815e-22 1.660e-22 -21.741 -21.780 -0.039 (0) + [14C]O2[18O]-2 1.621e-22 1.135e-22 -21.790 -21.945 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.913 -68.913 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.914 -71.914 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.84 -19.70 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.92 -22.42 -1.50 [14C][18O]2 + [14C]H4(g) -28.91 -31.77 -2.86 [14C]H4 + [14C]O2(g) -15.55 -17.02 -1.47 [14C]O2 + [14C]O[18O](g) -17.94 -19.72 -1.79 [14C]O[18O] + [18O]2(g) -69.62 -71.91 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.08 -13.93 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.23 -8.53 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.02 -5.83 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.92 -11.23 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.89 -17.75 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.78 -12.93 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.62 -66.51 -2.89 O2 + O[18O](g) -66.32 -69.21 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 65. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 64. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 4.41e-18 4.41e-18 8.81e-15 + Ca[14C]O2[18O](s) 2.71e-20 2.71e-20 5.43e-17 + Ca[14C]O[18O]2(s) 5.57e-23 5.57e-23 1.11e-19 + Ca[14C][18O]3(s) 3.81e-26 3.71e-26 7.62e-23 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9882 permil + R(13C) 1.11629e-02 -1.5487 permil + R(14C) 8.90384e-15 0.7572 pmc + R(18O) H2O(l) 1.99519e-03 -4.9897 permil + R(18O) OH- 1.92123e-03 -41.877 permil + R(18O) H3O+ 2.04133e-03 18.018 permil + R(13C) CO2(aq) 1.10830e-02 -8.6942 permil + R(14C) CO2(aq) 8.77677e-15 0.74639 pmc + R(18O) CO2(aq) 2.07916e-03 36.884 permil + R(18O) HCO3- 1.99519e-03 -4.9897 permil + R(13C) HCO3- 1.11794e-02 -0.06997 permil + R(14C) HCO3- 8.93014e-15 0.75944 pmc + R(18O) CO3-2 1.99519e-03 -4.9897 permil + R(13C) CO3-2 1.11634e-02 -1.505 permil + R(14C) CO3-2 8.90453e-15 0.75726 pmc + R(13C) CH4(aq) 1.10830e-02 -8.6942 permil + R(14C) CH4(aq) 8.77677e-15 0.74639 pmc + R(18O) Calcite 2.05264e-03 23.657 permil + R(13C) Calcite 1.12016e-02 1.9105 permil + R(14C) Calcite 8.96555e-15 0.76245 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7263e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.2101e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.4433e-11 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.519e-05 6.500e-05 + [14C] 5.200e-17 5.184e-17 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.157 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.561e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 21 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 5.510e-18 + CH4 5.510e-18 5.520e-18 -17.259 -17.258 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 3.077e-13 + H2 1.538e-13 1.541e-13 -12.813 -12.812 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.758 -66.757 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.157 -69.156 0.001 (0) +[13C](-4) 6.107e-20 + [13C]H4 6.107e-20 6.117e-20 -19.214 -19.213 0.001 (0) +[13C](4) 6.519e-05 + H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 4.836e-32 + [14C]H4 4.836e-32 4.844e-32 -31.315 -31.315 0.001 (0) +[14C](4) 5.200e-17 + H[14C]O3- 4.200e-17 3.843e-17 -16.377 -16.415 -0.039 (0) + [14C]O2 8.740e-18 8.754e-18 -17.058 -17.058 0.001 (0) + CaH[14C]O3+ 8.870e-19 8.136e-19 -18.052 -18.090 -0.037 (0) + H[14C][18O]O2- 8.380e-20 7.667e-20 -19.077 -19.115 -0.039 (0) + H[14C]O[18O]O- 8.380e-20 7.667e-20 -19.077 -19.115 -0.039 (0) + H[14C]O2[18O]- 8.380e-20 7.667e-20 -19.077 -19.115 -0.039 (0) + Ca[14C]O3 4.862e-20 4.870e-20 -19.313 -19.312 0.001 (0) + [14C]O[18O] 3.634e-20 3.640e-20 -19.440 -19.439 0.001 (0) + [14C]O3-2 2.494e-20 1.747e-20 -19.603 -19.758 -0.155 (0) + CaH[14C]O2[18O]+ 1.770e-21 1.623e-21 -20.752 -20.790 -0.037 (0) + CaH[14C][18O]O2+ 1.770e-21 1.623e-21 -20.752 -20.790 -0.037 (0) + CaH[14C]O[18O]O+ 1.770e-21 1.623e-21 -20.752 -20.790 -0.037 (0) + Ca[14C]O2[18O] 2.910e-22 2.915e-22 -21.536 -21.535 0.001 (0) + H[14C][18O]O[18O]- 1.672e-22 1.530e-22 -21.777 -21.815 -0.039 (0) + H[14C]O[18O]2- 1.672e-22 1.530e-22 -21.777 -21.815 -0.039 (0) + H[14C][18O]2O- 1.672e-22 1.530e-22 -21.777 -21.815 -0.039 (0) + [14C]O2[18O]-2 1.493e-22 1.046e-22 -21.826 -21.981 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -69.157 -69.156 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.158 -72.157 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.35 -19.21 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.95 -22.46 -1.50 [14C][18O]2 + [14C]H4(g) -28.45 -31.31 -2.86 [14C]H4 + [14C]O2(g) -15.59 -17.06 -1.47 [14C]O2 + [14C]O[18O](g) -17.97 -19.76 -1.79 [14C]O[18O] + [18O]2(g) -69.87 -72.16 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.12 -13.96 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.27 -8.56 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.05 -5.86 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.95 -11.26 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.40 -17.26 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.66 -12.81 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.86 -66.76 -2.89 O2 + O[18O](g) -66.56 -69.46 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 66. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 65. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 4.06e-18 4.06e-18 8.12e-15 + Ca[14C]O2[18O](s) 2.50e-20 2.50e-20 5.00e-17 + Ca[14C]O[18O]2(s) 5.13e-23 5.13e-23 1.03e-19 + Ca[14C][18O]3(s) 3.51e-26 3.41e-26 7.02e-23 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.988 permil + R(13C) 1.11630e-02 -1.5361 permil + R(14C) 8.20247e-15 0.69756 pmc + R(18O) H2O(l) 1.99519e-03 -4.9896 permil + R(18O) OH- 1.92123e-03 -41.877 permil + R(18O) H3O+ 2.04133e-03 18.018 permil + R(13C) CO2(aq) 1.10831e-02 -8.6817 permil + R(14C) CO2(aq) 8.08540e-15 0.6876 pmc + R(18O) CO2(aq) 2.07916e-03 36.884 permil + R(18O) HCO3- 1.99519e-03 -4.9896 permil + R(13C) HCO3- 1.11796e-02 -0.057326 permil + R(14C) HCO3- 8.22670e-15 0.69962 pmc + R(18O) CO3-2 1.99519e-03 -4.9896 permil + R(13C) CO3-2 1.11635e-02 -1.4923 permil + R(14C) CO3-2 8.20310e-15 0.69761 pmc + R(13C) CH4(aq) 1.10831e-02 -8.6817 permil + R(14C) CH4(aq) 8.08540e-15 0.6876 pmc + R(18O) Calcite 2.05264e-03 23.657 permil + R(13C) Calcite 1.12017e-02 1.9232 permil + R(14C) Calcite 8.25932e-15 0.70239 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7117e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.1102e-13 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -8.4377e-12 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.519e-05 6.500e-05 + [14C] 4.790e-17 4.776e-17 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.093 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.561e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 48 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 1.717e-18 + CH4 1.717e-18 1.720e-18 -17.765 -17.765 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 2.299e-13 + H2 1.149e-13 1.151e-13 -12.940 -12.939 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.505 -66.504 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.904 -68.903 0.001 (0) +[13C](-4) 1.903e-20 + [13C]H4 1.903e-20 1.906e-20 -19.721 -19.720 0.001 (0) +[13C](4) 6.519e-05 + H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) + H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 1.388e-32 + [14C]H4 1.388e-32 1.391e-32 -31.858 -31.857 0.001 (0) +[14C](4) 4.790e-17 + H[14C]O3- 3.869e-17 3.540e-17 -16.412 -16.451 -0.039 (0) + [14C]O2 8.051e-18 8.065e-18 -17.094 -17.093 0.001 (0) + CaH[14C]O3+ 8.171e-19 7.495e-19 -18.088 -18.125 -0.037 (0) + H[14C][18O]O2- 7.720e-20 7.063e-20 -19.112 -19.151 -0.039 (0) + H[14C]O[18O]O- 7.720e-20 7.063e-20 -19.112 -19.151 -0.039 (0) + H[14C]O2[18O]- 7.720e-20 7.063e-20 -19.112 -19.151 -0.039 (0) + Ca[14C]O3 4.479e-20 4.487e-20 -19.349 -19.348 0.001 (0) + [14C]O[18O] 3.348e-20 3.354e-20 -19.475 -19.475 0.001 (0) + [14C]O3-2 2.298e-20 1.610e-20 -19.639 -19.793 -0.155 (0) + CaH[14C]O2[18O]+ 1.630e-21 1.495e-21 -20.788 -20.825 -0.037 (0) + CaH[14C][18O]O2+ 1.630e-21 1.495e-21 -20.788 -20.825 -0.037 (0) + CaH[14C]O[18O]O+ 1.630e-21 1.495e-21 -20.788 -20.825 -0.037 (0) + Ca[14C]O2[18O] 2.681e-22 2.686e-22 -21.572 -21.571 0.001 (0) + H[14C]O[18O]2- 1.540e-22 1.409e-22 -21.812 -21.851 -0.039 (0) + H[14C][18O]2O- 1.540e-22 1.409e-22 -21.812 -21.851 -0.039 (0) + H[14C][18O]O[18O]- 1.540e-22 1.409e-22 -21.812 -21.851 -0.039 (0) + [14C]O2[18O]-2 1.375e-22 9.635e-23 -21.862 -22.016 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.904 -68.903 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.905 -71.904 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.86 -19.72 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.99 -22.49 -1.50 [14C][18O]2 + [14C]H4(g) -29.00 -31.86 -2.86 [14C]H4 + [14C]O2(g) -15.62 -17.09 -1.47 [14C]O2 + [14C]O[18O](g) -18.01 -19.79 -1.79 [14C]O[18O] + [18O]2(g) -69.61 -71.90 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.15 -14.00 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.30 -8.60 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.09 -5.90 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.99 -11.30 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.90 -17.76 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.79 -12.94 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.61 -66.50 -2.89 O2 + O[18O](g) -66.31 -69.20 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 67. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 66. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 3.74e-18 3.74e-18 7.48e-15 + Ca[14C]O2[18O](s) 2.30e-20 2.30e-20 4.61e-17 + Ca[14C]O[18O]2(s) 4.73e-23 4.73e-23 9.45e-20 + Ca[14C][18O]3(s) 3.23e-26 3.13e-26 6.47e-23 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9879 permil + R(13C) 1.11632e-02 -1.5245 permil + R(14C) 7.55634e-15 0.64261 pmc + R(18O) H2O(l) 1.99520e-03 -4.9894 permil + R(18O) OH- 1.92123e-03 -41.877 permil + R(18O) H3O+ 2.04133e-03 18.019 permil + R(13C) CO2(aq) 1.10833e-02 -8.6701 permil + R(14C) CO2(aq) 7.44850e-15 0.63344 pmc + R(18O) CO2(aq) 2.07916e-03 36.885 permil + R(18O) HCO3- 1.99520e-03 -4.9894 permil + R(13C) HCO3- 1.11797e-02 -0.045674 permil + R(14C) HCO3- 7.57866e-15 0.64451 pmc + R(18O) CO3-2 1.99520e-03 -4.9894 permil + R(13C) CO3-2 1.11636e-02 -1.4807 permil + R(14C) CO3-2 7.55693e-15 0.64266 pmc + R(13C) CH4(aq) 1.10833e-02 -8.6701 permil + R(14C) CH4(aq) 7.44850e-15 0.63344 pmc + R(18O) Calcite 2.05264e-03 23.657 permil + R(13C) Calcite 1.12018e-02 1.9349 permil + R(14C) Calcite 7.60871e-15 0.64706 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.775e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 8.4377e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 2.2204e-13 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.519e-05 6.500e-05 + [14C] 4.413e-17 4.400e-17 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.094 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.561e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 28 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 1.738e-18 + CH4 1.738e-18 1.741e-18 -17.760 -17.759 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 2.305e-13 + H2 1.153e-13 1.155e-13 -12.938 -12.938 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.507 -66.507 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.906 -68.906 0.001 (0) +[13C](-4) 1.926e-20 + [13C]H4 1.926e-20 1.929e-20 -19.715 -19.715 0.001 (0) +[13C](4) 6.519e-05 + H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) + H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 1.294e-32 + [14C]H4 1.294e-32 1.297e-32 -31.888 -31.887 0.001 (0) +[14C](4) 4.413e-17 + H[14C]O3- 3.565e-17 3.261e-17 -16.448 -16.487 -0.039 (0) + [14C]O2 7.417e-18 7.429e-18 -17.130 -17.129 0.001 (0) + CaH[14C]O3+ 7.527e-19 6.905e-19 -18.123 -18.161 -0.037 (0) + H[14C][18O]O2- 7.112e-20 6.507e-20 -19.148 -19.187 -0.039 (0) + H[14C]O[18O]O- 7.112e-20 6.507e-20 -19.148 -19.187 -0.039 (0) + H[14C]O2[18O]- 7.112e-20 6.507e-20 -19.148 -19.187 -0.039 (0) + Ca[14C]O3 4.126e-20 4.133e-20 -19.384 -19.384 0.001 (0) + [14C]O[18O] 3.084e-20 3.089e-20 -19.511 -19.510 0.001 (0) + [14C]O3-2 2.117e-20 1.483e-20 -19.674 -19.829 -0.155 (0) + CaH[14C]O2[18O]+ 1.502e-21 1.378e-21 -20.823 -20.861 -0.037 (0) + CaH[14C][18O]O2+ 1.502e-21 1.378e-21 -20.823 -20.861 -0.037 (0) + CaH[14C]O[18O]O+ 1.502e-21 1.378e-21 -20.823 -20.861 -0.037 (0) + Ca[14C]O2[18O] 2.470e-22 2.474e-22 -21.607 -21.607 0.001 (0) + H[14C][18O]2O- 1.419e-22 1.298e-22 -21.848 -21.887 -0.039 (0) + H[14C][18O]O[18O]- 1.419e-22 1.298e-22 -21.848 -21.887 -0.039 (0) + H[14C]O[18O]2- 1.419e-22 1.298e-22 -21.848 -21.887 -0.039 (0) + [14C]O2[18O]-2 1.267e-22 8.876e-23 -21.897 -22.052 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.906 -68.906 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.907 -71.907 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.85 -19.71 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.03 -22.53 -1.50 [14C][18O]2 + [14C]H4(g) -29.03 -31.89 -2.86 [14C]H4 + [14C]O2(g) -15.66 -17.13 -1.47 [14C]O2 + [14C]O[18O](g) -18.04 -19.83 -1.79 [14C]O[18O] + [18O]2(g) -69.62 -71.91 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.19 -14.03 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.34 -8.63 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.13 -5.93 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.02 -11.33 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.90 -17.76 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.79 -12.94 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.61 -66.51 -2.89 O2 + O[18O](g) -66.31 -69.21 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 68. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 67. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.50e-06 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 3.44e-18 3.44e-18 6.89e-15 + Ca[14C]O2[18O](s) 2.12e-20 2.12e-20 4.24e-17 + Ca[14C]O[18O]2(s) 4.35e-23 4.35e-23 8.71e-20 + Ca[14C][18O]3(s) 2.98e-26 2.88e-26 5.96e-23 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9878 permil + R(13C) 1.11633e-02 -1.5137 permil + R(14C) 6.96111e-15 0.59199 pmc + R(18O) H2O(l) 1.99520e-03 -4.9893 permil + R(18O) OH- 1.92123e-03 -41.877 permil + R(18O) H3O+ 2.04133e-03 18.019 permil + R(13C) CO2(aq) 1.10834e-02 -8.6595 permil + R(14C) CO2(aq) 6.86176e-15 0.58354 pmc + R(18O) CO2(aq) 2.07916e-03 36.885 permil + R(18O) HCO3- 1.99520e-03 -4.9893 permil + R(13C) HCO3- 1.11798e-02 -0.034937 permil + R(14C) HCO3- 6.98167e-15 0.59374 pmc + R(18O) CO3-2 1.99520e-03 -4.9893 permil + R(13C) CO3-2 1.11638e-02 -1.47 permil + R(14C) CO3-2 6.96165e-15 0.59203 pmc + R(13C) CH4(aq) 1.10834e-02 -8.6595 permil + R(14C) CH4(aq) 6.86176e-15 0.58354 pmc + R(18O) Calcite 2.05264e-03 23.657 permil + R(13C) Calcite 1.12020e-02 1.9456 permil + R(14C) Calcite 7.00936e-15 0.59609 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -6.1062e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6628e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 3.7748e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -2.2204e-13 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.519e-05 6.500e-05 + [14C] 4.065e-17 4.053e-17 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.171 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.561e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 40 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 7.157e-18 + CH4 7.157e-18 7.168e-18 -17.145 -17.145 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 3.284e-13 + H2 1.642e-13 1.645e-13 -12.785 -12.784 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.815 -66.814 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.214 -69.213 0.001 (0) +[13C](-4) 7.932e-20 + [13C]H4 7.932e-20 7.945e-20 -19.101 -19.100 0.001 (0) +[13C](4) 6.519e-05 + H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 4.911e-32 + [14C]H4 4.911e-32 4.919e-32 -31.309 -31.308 0.001 (0) +[14C](4) 4.065e-17 + H[14C]O3- 3.284e-17 3.004e-17 -16.484 -16.522 -0.039 (0) + [14C]O2 6.833e-18 6.844e-18 -17.165 -17.165 0.001 (0) + CaH[14C]O3+ 6.934e-19 6.361e-19 -18.159 -18.196 -0.037 (0) + H[14C][18O]O2- 6.552e-20 5.994e-20 -19.184 -19.222 -0.039 (0) + H[14C]O[18O]O- 6.552e-20 5.994e-20 -19.184 -19.222 -0.039 (0) + H[14C]O2[18O]- 6.552e-20 5.994e-20 -19.184 -19.222 -0.039 (0) + Ca[14C]O3 3.801e-20 3.808e-20 -19.420 -19.419 0.001 (0) + [14C]O[18O] 2.841e-20 2.846e-20 -19.546 -19.546 0.001 (0) + [14C]O3-2 1.950e-20 1.366e-20 -19.710 -19.865 -0.155 (0) + CaH[14C]O2[18O]+ 1.384e-21 1.269e-21 -20.859 -20.896 -0.037 (0) + CaH[14C][18O]O2+ 1.384e-21 1.269e-21 -20.859 -20.896 -0.037 (0) + CaH[14C]O[18O]O+ 1.384e-21 1.269e-21 -20.859 -20.896 -0.037 (0) + Ca[14C]O2[18O] 2.275e-22 2.279e-22 -21.643 -21.642 0.001 (0) + H[14C][18O]O[18O]- 1.307e-22 1.196e-22 -21.884 -21.922 -0.039 (0) + H[14C]O[18O]2- 1.307e-22 1.196e-22 -21.884 -21.922 -0.039 (0) + H[14C][18O]2O- 1.307e-22 1.196e-22 -21.884 -21.922 -0.039 (0) + [14C]O2[18O]-2 1.167e-22 8.177e-23 -21.933 -22.087 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -69.214 -69.213 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.215 -72.214 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.24 -19.10 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.06 -22.56 -1.50 [14C][18O]2 + [14C]H4(g) -28.45 -31.31 -2.86 [14C]H4 + [14C]O2(g) -15.70 -17.16 -1.47 [14C]O2 + [14C]O[18O](g) -18.08 -19.86 -1.79 [14C]O[18O] + [18O]2(g) -69.92 -72.21 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.22 -14.07 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.37 -8.67 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.16 -5.97 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.06 -11.37 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.28 -17.14 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.63 -12.78 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.92 -66.81 -2.89 O2 + O[18O](g) -66.62 -69.51 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 69. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 68. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 3.17e-18 3.17e-18 6.35e-15 + Ca[14C]O2[18O](s) 1.95e-20 1.95e-20 3.91e-17 + Ca[14C]O[18O]2(s) 4.01e-23 4.01e-23 8.02e-20 + Ca[14C][18O]3(s) 2.74e-26 2.64e-26 5.49e-23 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9876 permil + R(13C) 1.11634e-02 -1.5039 permil + R(14C) 6.41277e-15 0.54536 pmc + R(18O) H2O(l) 1.99520e-03 -4.9891 permil + R(18O) OH- 1.92123e-03 -41.877 permil + R(18O) H3O+ 2.04133e-03 18.019 permil + R(13C) CO2(aq) 1.10835e-02 -8.6497 permil + R(14C) CO2(aq) 6.32125e-15 0.53757 pmc + R(18O) CO2(aq) 2.07916e-03 36.885 permil + R(18O) HCO3- 1.99520e-03 -4.9891 permil + R(13C) HCO3- 1.11799e-02 -0.025043 permil + R(14C) HCO3- 6.43171e-15 0.54697 pmc + R(18O) CO3-2 1.99520e-03 -4.9891 permil + R(13C) CO3-2 1.11639e-02 -1.4601 permil + R(14C) CO3-2 6.41327e-15 0.5454 pmc + R(13C) CH4(aq) 1.10835e-02 -8.6497 permil + R(14C) CH4(aq) 6.32125e-15 0.53757 pmc + R(18O) Calcite 2.05264e-03 23.657 permil + R(13C) Calcite 1.12021e-02 1.9556 permil + R(14C) Calcite 6.45722e-15 0.54914 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5808e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 8.2157e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.0325e-11 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.519e-05 6.500e-05 + [14C] 3.745e-17 3.734e-17 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.204 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.561e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 35 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 1.309e-17 + CH4 1.309e-17 1.311e-17 -16.883 -16.882 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 3.819e-13 + H2 1.910e-13 1.913e-13 -12.719 -12.718 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.946 -66.945 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.345 -69.344 0.001 (0) +[13C](-4) 1.451e-19 + [13C]H4 1.451e-19 1.453e-19 -18.838 -18.838 0.001 (0) +[13C](4) 6.519e-05 + H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) + H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 8.274e-32 + [14C]H4 8.274e-32 8.288e-32 -31.082 -31.082 0.001 (0) +[14C](4) 3.745e-17 + H[14C]O3- 3.025e-17 2.768e-17 -16.519 -16.558 -0.039 (0) + [14C]O2 6.295e-18 6.305e-18 -17.201 -17.200 0.001 (0) + CaH[14C]O3+ 6.388e-19 5.860e-19 -18.195 -18.232 -0.037 (0) + H[14C][18O]O2- 6.036e-20 5.522e-20 -19.219 -19.258 -0.039 (0) + H[14C]O[18O]O- 6.036e-20 5.522e-20 -19.219 -19.258 -0.039 (0) + H[14C]O2[18O]- 6.036e-20 5.522e-20 -19.219 -19.258 -0.039 (0) + Ca[14C]O3 3.502e-20 3.508e-20 -19.456 -19.455 0.001 (0) + [14C]O[18O] 2.618e-20 2.622e-20 -19.582 -19.581 0.001 (0) + [14C]O3-2 1.796e-20 1.258e-20 -19.746 -19.900 -0.155 (0) + CaH[14C]O2[18O]+ 1.275e-21 1.169e-21 -20.895 -20.932 -0.037 (0) + CaH[14C][18O]O2+ 1.275e-21 1.169e-21 -20.895 -20.932 -0.037 (0) + CaH[14C]O[18O]O+ 1.275e-21 1.169e-21 -20.895 -20.932 -0.037 (0) + Ca[14C]O2[18O] 2.096e-22 2.100e-22 -21.679 -21.678 0.001 (0) + H[14C]O[18O]2- 1.204e-22 1.102e-22 -21.919 -21.958 -0.039 (0) + H[14C][18O]2O- 1.204e-22 1.102e-22 -21.919 -21.958 -0.039 (0) + H[14C][18O]O[18O]- 1.204e-22 1.102e-22 -21.919 -21.958 -0.039 (0) + [14C]O2[18O]-2 1.075e-22 7.533e-23 -21.968 -22.123 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -69.345 -69.344 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.346 -72.345 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -15.98 -18.84 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.10 -22.60 -1.50 [14C][18O]2 + [14C]H4(g) -28.22 -31.08 -2.86 [14C]H4 + [14C]O2(g) -15.73 -17.20 -1.47 [14C]O2 + [14C]O[18O](g) -18.11 -19.90 -1.79 [14C]O[18O] + [18O]2(g) -70.05 -72.35 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.26 -14.11 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.41 -8.71 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.20 -6.01 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.10 -11.41 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.02 -16.88 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.57 -12.72 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -64.05 -66.95 -2.89 O2 + O[18O](g) -66.75 -69.65 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 70. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 69. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 2.92e-18 2.92e-18 5.85e-15 + Ca[14C]O2[18O](s) 1.80e-20 1.80e-20 3.60e-17 + Ca[14C]O[18O]2(s) 3.70e-23 3.69e-23 7.39e-20 + Ca[14C][18O]3(s) 2.53e-26 2.43e-26 5.06e-23 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9875 permil + R(13C) 1.11635e-02 -1.4948 permil + R(14C) 5.90762e-15 0.5024 pmc + R(18O) H2O(l) 1.99520e-03 -4.989 permil + R(18O) OH- 1.92123e-03 -41.876 permil + R(18O) H3O+ 2.04133e-03 18.019 permil + R(13C) CO2(aq) 1.10836e-02 -8.6406 permil + R(14C) CO2(aq) 5.82331e-15 0.49523 pmc + R(18O) CO2(aq) 2.07916e-03 36.885 permil + R(18O) HCO3- 1.99520e-03 -4.989 permil + R(13C) HCO3- 1.11800e-02 -0.015926 permil + R(14C) HCO3- 5.92507e-15 0.50388 pmc + R(18O) CO3-2 1.99520e-03 -4.989 permil + R(13C) CO3-2 1.11640e-02 -1.451 permil + R(14C) CO3-2 5.90808e-15 0.50244 pmc + R(13C) CH4(aq) 1.10836e-02 -8.6406 permil + R(14C) CH4(aq) 5.82331e-15 0.49523 pmc + R(18O) Calcite 2.05264e-03 23.657 permil + R(13C) Calcite 1.12022e-02 1.9647 permil + R(14C) Calcite 5.94857e-15 0.50588 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.4401e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.542e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 1.5543e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.9318e-11 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.519e-05 6.500e-05 + [14C] 3.450e-17 3.440e-17 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.217 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.561e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 40 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 1.673e-17 + CH4 1.673e-17 1.676e-17 -16.777 -16.776 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 4.061e-13 + H2 2.030e-13 2.034e-13 -12.692 -12.692 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.999 -66.998 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.398 -69.397 0.001 (0) +[13C](-4) 1.854e-19 + [13C]H4 1.854e-19 1.857e-19 -18.732 -18.731 0.001 (0) +[13C](4) 6.519e-05 + H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) + H[13C]O[18O]O- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.598e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.589e-08 4.597e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.215e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 9.741e-32 + [14C]H4 9.741e-32 9.757e-32 -31.011 -31.011 0.001 (0) +[14C](4) 3.450e-17 + H[14C]O3- 2.787e-17 2.550e-17 -16.555 -16.594 -0.039 (0) + [14C]O2 5.799e-18 5.808e-18 -17.237 -17.236 0.001 (0) + CaH[14C]O3+ 5.885e-19 5.398e-19 -18.230 -18.268 -0.037 (0) + H[14C][18O]O2- 5.560e-20 5.087e-20 -19.255 -19.294 -0.039 (0) + H[14C]O[18O]O- 5.560e-20 5.087e-20 -19.255 -19.294 -0.039 (0) + H[14C]O2[18O]- 5.560e-20 5.087e-20 -19.255 -19.294 -0.039 (0) + Ca[14C]O3 3.226e-20 3.231e-20 -19.491 -19.491 0.001 (0) + [14C]O[18O] 2.411e-20 2.415e-20 -19.618 -19.617 0.001 (0) + [14C]O3-2 1.655e-20 1.159e-20 -19.781 -19.936 -0.155 (0) + CaH[14C]O2[18O]+ 1.174e-21 1.077e-21 -20.930 -20.968 -0.037 (0) + CaH[14C][18O]O2+ 1.174e-21 1.077e-21 -20.930 -20.968 -0.037 (0) + CaH[14C]O[18O]O+ 1.174e-21 1.077e-21 -20.930 -20.968 -0.037 (0) + Ca[14C]O2[18O] 1.931e-22 1.934e-22 -21.714 -21.714 0.001 (0) + H[14C][18O]2O- 1.109e-22 1.015e-22 -21.955 -21.994 -0.039 (0) + H[14C][18O]O[18O]- 1.109e-22 1.015e-22 -21.955 -21.994 -0.039 (0) + H[14C]O[18O]2- 1.109e-22 1.015e-22 -21.955 -21.994 -0.039 (0) + [14C]O2[18O]-2 9.906e-23 6.939e-23 -22.004 -22.159 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -69.398 -69.397 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.399 -72.398 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -15.87 -18.73 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.13 -22.64 -1.50 [14C][18O]2 + [14C]H4(g) -28.15 -31.01 -2.86 [14C]H4 + [14C]O2(g) -15.77 -17.24 -1.47 [14C]O2 + [14C]O[18O](g) -18.15 -19.94 -1.79 [14C]O[18O] + [18O]2(g) -70.11 -72.40 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.30 -14.14 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.44 -8.74 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.23 -6.04 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.13 -11.44 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -13.92 -16.78 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.54 -12.69 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -64.11 -67.00 -2.89 O2 + O[18O](g) -66.81 -69.70 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 71. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 70. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 2.69e-18 2.69e-18 5.39e-15 + Ca[14C]O2[18O](s) 1.66e-20 1.66e-20 3.32e-17 + Ca[14C]O[18O]2(s) 3.40e-23 3.40e-23 6.81e-20 + Ca[14C][18O]3(s) 2.33e-26 2.23e-26 4.66e-23 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9873 permil + R(13C) 1.11636e-02 -1.4864 permil + R(14C) 5.44227e-15 0.46282 pmc + R(18O) H2O(l) 1.99520e-03 -4.9889 permil + R(18O) OH- 1.92123e-03 -41.876 permil + R(18O) H3O+ 2.04133e-03 18.019 permil + R(13C) CO2(aq) 1.10837e-02 -8.6323 permil + R(14C) CO2(aq) 5.36459e-15 0.45622 pmc + R(18O) CO2(aq) 2.07916e-03 36.885 permil + R(18O) HCO3- 1.99520e-03 -4.9889 permil + R(13C) HCO3- 1.11801e-02 -0.0075244 permil + R(14C) HCO3- 5.45834e-15 0.46419 pmc + R(18O) CO3-2 1.99520e-03 -4.9889 permil + R(13C) CO3-2 1.11641e-02 -1.4426 permil + R(14C) CO3-2 5.44269e-15 0.46286 pmc + R(13C) CH4(aq) 1.10837e-02 -8.6323 permil + R(14C) CH4(aq) 5.36459e-15 0.45622 pmc + R(18O) Calcite 2.05264e-03 23.658 permil + R(13C) Calcite 1.12023e-02 1.9731 permil + R(14C) Calcite 5.47999e-15 0.46603 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6324e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -3.1086e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -4.996e-12 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.519e-05 6.500e-05 + [14C] 3.178e-17 3.169e-17 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.198 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.561e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 27 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 1.175e-17 + CH4 1.175e-17 1.177e-17 -16.930 -16.929 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 3.718e-13 + H2 1.859e-13 1.862e-13 -12.731 -12.730 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.922 -66.922 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.321 -69.321 0.001 (0) +[13C](-4) 1.303e-19 + [13C]H4 1.303e-19 1.305e-19 -18.885 -18.884 0.001 (0) +[13C](4) 6.519e-05 + H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 6.305e-32 + [14C]H4 6.305e-32 6.316e-32 -31.200 -31.200 0.001 (0) +[14C](4) 3.178e-17 + H[14C]O3- 2.567e-17 2.349e-17 -16.591 -16.629 -0.039 (0) + [14C]O2 5.342e-18 5.351e-18 -17.272 -17.272 0.001 (0) + CaH[14C]O3+ 5.421e-19 4.973e-19 -18.266 -18.303 -0.037 (0) + H[14C][18O]O2- 5.122e-20 4.686e-20 -19.291 -19.329 -0.039 (0) + H[14C]O[18O]O- 5.122e-20 4.686e-20 -19.291 -19.329 -0.039 (0) + H[14C]O2[18O]- 5.122e-20 4.686e-20 -19.291 -19.329 -0.039 (0) + Ca[14C]O3 2.972e-20 2.977e-20 -19.527 -19.526 0.001 (0) + [14C]O[18O] 2.221e-20 2.225e-20 -19.653 -19.653 0.001 (0) + [14C]O3-2 1.525e-20 1.068e-20 -19.817 -19.971 -0.155 (0) + CaH[14C]O2[18O]+ 1.082e-21 9.922e-22 -20.966 -21.003 -0.037 (0) + CaH[14C][18O]O2+ 1.082e-21 9.922e-22 -20.966 -21.003 -0.037 (0) + CaH[14C]O[18O]O+ 1.082e-21 9.922e-22 -20.966 -21.003 -0.037 (0) + Ca[14C]O2[18O] 1.779e-22 1.782e-22 -21.750 -21.749 0.001 (0) + H[14C][18O]O[18O]- 1.022e-22 9.350e-23 -21.991 -22.029 -0.039 (0) + H[14C]O[18O]2- 1.022e-22 9.350e-23 -21.991 -22.029 -0.039 (0) + H[14C][18O]2O- 1.022e-22 9.350e-23 -21.991 -22.029 -0.039 (0) + [14C]O2[18O]-2 9.125e-23 6.393e-23 -22.040 -22.194 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -69.321 -69.321 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.322 -72.322 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.02 -18.88 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.17 -22.67 -1.50 [14C][18O]2 + [14C]H4(g) -28.34 -31.20 -2.86 [14C]H4 + [14C]O2(g) -15.80 -17.27 -1.47 [14C]O2 + [14C]O[18O](g) -18.18 -19.97 -1.79 [14C]O[18O] + [18O]2(g) -70.03 -72.32 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.33 -14.18 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.48 -8.78 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.27 -6.08 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.17 -11.48 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.07 -16.93 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.58 -12.73 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -64.03 -66.92 -2.89 O2 + O[18O](g) -66.73 -69.62 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 72. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 71. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 2.48e-18 2.48e-18 4.96e-15 + Ca[14C]O2[18O](s) 1.53e-20 1.53e-20 3.06e-17 + Ca[14C]O[18O]2(s) 3.14e-23 3.14e-23 6.27e-20 + Ca[14C][18O]3(s) 2.15e-26 2.05e-26 4.29e-23 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9872 permil + R(13C) 1.11637e-02 -1.4786 permil + R(14C) 5.01357e-15 0.42636 pmc + R(18O) H2O(l) 1.99520e-03 -4.9887 permil + R(18O) OH- 1.92123e-03 -41.876 permil + R(18O) H3O+ 2.04133e-03 18.019 permil + R(13C) CO2(aq) 1.10838e-02 -8.6246 permil + R(14C) CO2(aq) 4.94201e-15 0.42028 pmc + R(18O) CO2(aq) 2.07916e-03 36.885 permil + R(18O) HCO3- 1.99520e-03 -4.9887 permil + R(13C) HCO3- 1.11802e-02 0.00021709 permil + R(14C) HCO3- 5.02838e-15 0.42762 pmc + R(18O) CO3-2 1.99520e-03 -4.9887 permil + R(13C) CO3-2 1.11642e-02 -1.4349 permil + R(14C) CO3-2 5.01395e-15 0.4264 pmc + R(13C) CH4(aq) 1.10838e-02 -8.6246 permil + R(14C) CH4(aq) 4.94201e-15 0.42028 pmc + R(18O) Calcite 2.05264e-03 23.658 permil + R(13C) Calcite 1.12023e-02 1.9809 permil + R(14C) Calcite 5.04831e-15 0.42932 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7339e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 5.3291e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 9.3259e-12 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.519e-05 6.500e-05 + [14C] 2.928e-17 2.919e-17 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.165 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.561e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 37 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 6.423e-18 + CH4 6.423e-18 6.434e-18 -17.192 -17.192 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 3.197e-13 + H2 1.598e-13 1.601e-13 -12.796 -12.796 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.791 -66.791 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.190 -69.190 0.001 (0) +[13C](-4) 7.119e-20 + [13C]H4 7.119e-20 7.131e-20 -19.148 -19.147 0.001 (0) +[13C](4) 6.519e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 3.174e-32 + [14C]H4 3.174e-32 3.180e-32 -31.498 -31.498 0.001 (0) +[14C](4) 2.928e-17 + H[14C]O3- 2.365e-17 2.164e-17 -16.626 -16.665 -0.039 (0) + [14C]O2 4.921e-18 4.929e-18 -17.308 -17.307 0.001 (0) + CaH[14C]O3+ 4.994e-19 4.581e-19 -18.302 -18.339 -0.037 (0) + H[14C][18O]O2- 4.719e-20 4.317e-20 -19.326 -19.365 -0.039 (0) + H[14C]O[18O]O- 4.719e-20 4.317e-20 -19.326 -19.365 -0.039 (0) + H[14C]O2[18O]- 4.719e-20 4.317e-20 -19.326 -19.365 -0.039 (0) + Ca[14C]O3 2.738e-20 2.742e-20 -19.563 -19.562 0.001 (0) + [14C]O[18O] 2.046e-20 2.050e-20 -19.689 -19.688 0.001 (0) + [14C]O3-2 1.404e-20 9.839e-21 -19.852 -20.007 -0.155 (0) + CaH[14C]O2[18O]+ 9.964e-22 9.141e-22 -21.002 -21.039 -0.037 (0) + CaH[14C][18O]O2+ 9.964e-22 9.141e-22 -21.002 -21.039 -0.037 (0) + CaH[14C]O[18O]O+ 9.964e-22 9.141e-22 -21.002 -21.039 -0.037 (0) + Ca[14C]O2[18O] 1.639e-22 1.641e-22 -21.785 -21.785 0.001 (0) + H[14C]O[18O]2- 9.415e-23 8.613e-23 -22.026 -22.065 -0.039 (0) + H[14C][18O]2O- 9.415e-23 8.613e-23 -22.026 -22.065 -0.039 (0) + H[14C][18O]O[18O]- 9.415e-23 8.613e-23 -22.026 -22.065 -0.039 (0) + [14C]O2[18O]-2 8.407e-23 5.889e-23 -22.075 -22.230 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -69.190 -69.190 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.191 -72.191 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.29 -19.15 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.20 -22.71 -1.50 [14C][18O]2 + [14C]H4(g) -28.64 -31.50 -2.86 [14C]H4 + [14C]O2(g) -15.84 -17.31 -1.47 [14C]O2 + [14C]O[18O](g) -18.22 -20.01 -1.79 [14C]O[18O] + [18O]2(g) -69.90 -72.19 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.37 -14.21 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.51 -8.81 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.30 -6.11 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.20 -11.51 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.33 -17.19 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.65 -12.80 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.90 -66.79 -2.89 O2 + O[18O](g) -66.60 -69.49 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 73. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 72. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 2.29e-18 2.29e-18 4.57e-15 + Ca[14C]O2[18O](s) 1.41e-20 1.41e-20 2.81e-17 + Ca[14C]O[18O]2(s) 2.89e-23 2.89e-23 5.78e-20 + Ca[14C][18O]3(s) 1.98e-26 1.88e-26 3.95e-23 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9871 permil + R(13C) 1.11637e-02 -1.4715 permil + R(14C) 4.61864e-15 0.39278 pmc + R(18O) H2O(l) 1.99520e-03 -4.9886 permil + R(18O) OH- 1.92123e-03 -41.876 permil + R(18O) H3O+ 2.04133e-03 18.019 permil + R(13C) CO2(aq) 1.10839e-02 -8.6176 permil + R(14C) CO2(aq) 4.55272e-15 0.38717 pmc + R(18O) CO2(aq) 2.07916e-03 36.886 permil + R(18O) HCO3- 1.99520e-03 -4.9886 permil + R(13C) HCO3- 1.11803e-02 0.0073508 permil + R(14C) HCO3- 4.63228e-15 0.39394 pmc + R(18O) CO3-2 1.99520e-03 -4.9886 permil + R(13C) CO3-2 1.11642e-02 -1.4277 permil + R(14C) CO3-2 4.61899e-15 0.39281 pmc + R(13C) CH4(aq) 1.10839e-02 -8.6176 permil + R(14C) CH4(aq) 4.55272e-15 0.38717 pmc + R(18O) Calcite 2.05264e-03 23.658 permil + R(13C) Calcite 1.12024e-02 1.988 permil + R(14C) Calcite 4.65065e-15 0.3955 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -6.1062e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6298e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 7.1054e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 2.8866e-12 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.519e-05 6.500e-05 + [14C] 2.697e-17 2.689e-17 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.144 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.561e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 22 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 4.343e-18 + CH4 4.343e-18 4.351e-18 -17.362 -17.361 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 2.899e-13 + H2 1.449e-13 1.452e-13 -12.839 -12.838 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.706 -66.706 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.105 -69.105 0.001 (0) +[13C](-4) 4.814e-20 + [13C]H4 4.814e-20 4.822e-20 -19.317 -19.317 0.001 (0) +[13C](4) 6.519e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 1.977e-32 + [14C]H4 1.977e-32 1.981e-32 -31.704 -31.703 0.001 (0) +[14C](4) 2.697e-17 + H[14C]O3- 2.179e-17 1.993e-17 -16.662 -16.700 -0.039 (0) + [14C]O2 4.534e-18 4.541e-18 -17.344 -17.343 0.001 (0) + CaH[14C]O3+ 4.601e-19 4.220e-19 -18.337 -18.375 -0.037 (0) + H[14C][18O]O2- 4.347e-20 3.977e-20 -19.362 -19.400 -0.039 (0) + H[14C]O[18O]O- 4.347e-20 3.977e-20 -19.362 -19.400 -0.039 (0) + H[14C]O2[18O]- 4.347e-20 3.977e-20 -19.362 -19.400 -0.039 (0) + Ca[14C]O3 2.522e-20 2.526e-20 -19.598 -19.598 0.001 (0) + [14C]O[18O] 1.885e-20 1.888e-20 -19.725 -19.724 0.001 (0) + [14C]O3-2 1.294e-20 9.064e-21 -19.888 -20.043 -0.155 (0) + CaH[14C]O2[18O]+ 9.180e-22 8.421e-22 -21.037 -21.075 -0.037 (0) + CaH[14C][18O]O2+ 9.180e-22 8.421e-22 -21.037 -21.075 -0.037 (0) + CaH[14C]O[18O]O+ 9.180e-22 8.421e-22 -21.037 -21.075 -0.037 (0) + Ca[14C]O2[18O] 1.510e-22 1.512e-22 -21.821 -21.820 0.001 (0) + H[14C][18O]2O- 8.673e-23 7.935e-23 -22.062 -22.100 -0.039 (0) + H[14C][18O]O[18O]- 8.673e-23 7.935e-23 -22.062 -22.100 -0.039 (0) + H[14C]O[18O]2- 8.673e-23 7.935e-23 -22.062 -22.100 -0.039 (0) + [14C]O2[18O]-2 7.744e-23 5.425e-23 -22.111 -22.266 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -69.105 -69.105 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.106 -72.106 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.46 -19.32 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.24 -22.74 -1.50 [14C][18O]2 + [14C]H4(g) -28.84 -31.70 -2.86 [14C]H4 + [14C]O2(g) -15.87 -17.34 -1.47 [14C]O2 + [14C]O[18O](g) -18.26 -20.04 -1.79 [14C]O[18O] + [18O]2(g) -69.82 -72.11 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.40 -14.25 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.55 -8.85 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.34 -6.15 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.24 -11.55 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.50 -17.36 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.69 -12.84 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.81 -66.71 -2.89 O2 + O[18O](g) -66.51 -69.41 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 74. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 73. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 2.11e-18 2.11e-18 4.21e-15 + Ca[14C]O2[18O](s) 1.30e-20 1.30e-20 2.59e-17 + Ca[14C]O[18O]2(s) 2.66e-23 2.66e-23 5.32e-20 + Ca[14C][18O]3(s) 1.82e-26 1.72e-26 3.64e-23 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9869 permil + R(13C) 1.11638e-02 -1.4649 permil + R(14C) 4.25482e-15 0.36184 pmc + R(18O) H2O(l) 1.99520e-03 -4.9884 permil + R(18O) OH- 1.92123e-03 -41.876 permil + R(18O) H3O+ 2.04133e-03 18.019 permil + R(13C) CO2(aq) 1.10839e-02 -8.611 permil + R(14C) CO2(aq) 4.19409e-15 0.35667 pmc + R(18O) CO2(aq) 2.07916e-03 36.886 permil + R(18O) HCO3- 1.99520e-03 -4.9884 permil + R(13C) HCO3- 1.11804e-02 0.013924 permil + R(14C) HCO3- 4.26739e-15 0.36291 pmc + R(18O) CO3-2 1.99520e-03 -4.9884 permil + R(13C) CO3-2 1.11643e-02 -1.4212 permil + R(14C) CO3-2 4.25515e-15 0.36187 pmc + R(13C) CH4(aq) 1.10839e-02 -8.611 permil + R(14C) CH4(aq) 4.19409e-15 0.35667 pmc + R(18O) Calcite 2.05264e-03 23.658 permil + R(13C) Calcite 1.12025e-02 1.9946 permil + R(14C) Calcite 4.28431e-15 0.36435 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.4883e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 1.0436e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -3.9968e-12 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.519e-05 6.500e-05 + [14C] 2.485e-17 2.477e-17 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.131 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.561e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 29 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 3.449e-18 + CH4 3.449e-18 3.455e-18 -17.462 -17.462 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 2.736e-13 + H2 1.368e-13 1.370e-13 -12.864 -12.863 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.656 -66.656 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.055 -69.054 0.001 (0) +[13C](-4) 3.823e-20 + [13C]H4 3.823e-20 3.829e-20 -19.418 -19.417 0.001 (0) +[13C](4) 6.519e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 1.447e-32 + [14C]H4 1.447e-32 1.449e-32 -31.840 -31.839 0.001 (0) +[14C](4) 2.485e-17 + H[14C]O3- 2.007e-17 1.836e-17 -16.697 -16.736 -0.039 (0) + [14C]O2 4.176e-18 4.183e-18 -17.379 -17.378 0.001 (0) + CaH[14C]O3+ 4.238e-19 3.888e-19 -18.373 -18.410 -0.037 (0) + H[14C][18O]O2- 4.005e-20 3.664e-20 -19.397 -19.436 -0.039 (0) + H[14C]O[18O]O- 4.005e-20 3.664e-20 -19.397 -19.436 -0.039 (0) + H[14C]O2[18O]- 4.005e-20 3.664e-20 -19.397 -19.436 -0.039 (0) + Ca[14C]O3 2.324e-20 2.327e-20 -19.634 -19.633 0.001 (0) + [14C]O[18O] 1.737e-20 1.740e-20 -19.760 -19.760 0.001 (0) + [14C]O3-2 1.192e-20 8.350e-21 -19.924 -20.078 -0.155 (0) + CaH[14C]O2[18O]+ 8.456e-22 7.757e-22 -21.073 -21.110 -0.037 (0) + CaH[14C][18O]O2+ 8.456e-22 7.757e-22 -21.073 -21.110 -0.037 (0) + CaH[14C]O[18O]O+ 8.456e-22 7.757e-22 -21.073 -21.110 -0.037 (0) + Ca[14C]O2[18O] 1.391e-22 1.393e-22 -21.857 -21.856 0.001 (0) + H[14C][18O]O[18O]- 7.990e-23 7.310e-23 -22.097 -22.136 -0.039 (0) + H[14C]O[18O]2- 7.990e-23 7.310e-23 -22.097 -22.136 -0.039 (0) + H[14C][18O]2O- 7.990e-23 7.310e-23 -22.097 -22.136 -0.039 (0) + [14C]O2[18O]-2 7.134e-23 4.998e-23 -22.147 -22.301 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -69.055 -69.054 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.056 -72.056 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.56 -19.42 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.27 -22.78 -1.50 [14C][18O]2 + [14C]H4(g) -28.98 -31.84 -2.86 [14C]H4 + [14C]O2(g) -15.91 -17.38 -1.47 [14C]O2 + [14C]O[18O](g) -18.29 -20.08 -1.79 [14C]O[18O] + [18O]2(g) -69.77 -72.06 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.44 -14.28 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.59 -8.88 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.38 -6.18 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.27 -11.58 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.60 -17.46 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.71 -12.86 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.76 -66.66 -2.89 O2 + O[18O](g) -66.46 -69.36 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 75. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 74. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 1.94e-18 1.94e-18 3.88e-15 + Ca[14C]O2[18O](s) 1.19e-20 1.19e-20 2.39e-17 + Ca[14C]O[18O]2(s) 2.45e-23 2.45e-23 4.90e-20 + Ca[14C][18O]3(s) 1.68e-26 1.58e-26 3.35e-23 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9868 permil + R(13C) 1.11639e-02 -1.4589 permil + R(14C) 3.91966e-15 0.33334 pmc + R(18O) H2O(l) 1.99520e-03 -4.9883 permil + R(18O) OH- 1.92123e-03 -41.876 permil + R(18O) H3O+ 2.04133e-03 18.02 permil + R(13C) CO2(aq) 1.10840e-02 -8.605 permil + R(14C) CO2(aq) 3.86371e-15 0.32858 pmc + R(18O) CO2(aq) 2.07916e-03 36.886 permil + R(18O) HCO3- 1.99520e-03 -4.9883 permil + R(13C) HCO3- 1.11804e-02 0.019982 permil + R(14C) HCO3- 3.93123e-15 0.33432 pmc + R(18O) CO3-2 1.99520e-03 -4.9883 permil + R(13C) CO3-2 1.11644e-02 -1.4151 permil + R(14C) CO3-2 3.91996e-15 0.33336 pmc + R(13C) CH4(aq) 1.10840e-02 -8.605 permil + R(14C) CH4(aq) 3.86371e-15 0.32858 pmc + R(18O) Calcite 2.05264e-03 23.658 permil + R(13C) Calcite 1.12026e-02 2.0007 permil + R(14C) Calcite 3.94682e-15 0.33565 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6448e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 8.8818e-13 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.1102e-12 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.519e-05 6.500e-05 + [14C] 2.289e-17 2.282e-17 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.174 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.561e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 42 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 7.646e-18 + CH4 7.646e-18 7.659e-18 -17.117 -17.116 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 3.339e-13 + H2 1.670e-13 1.672e-13 -12.777 -12.777 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.829 -66.828 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.228 -69.227 0.001 (0) +[13C](-4) 8.475e-20 + [13C]H4 8.475e-20 8.489e-20 -19.072 -19.071 0.001 (0) +[13C](4) 6.519e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.955 -5.992 -0.037 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 2.954e-32 + [14C]H4 2.954e-32 2.959e-32 -31.530 -31.529 0.001 (0) +[14C](4) 2.289e-17 + H[14C]O3- 1.849e-17 1.692e-17 -16.733 -16.772 -0.039 (0) + [14C]O2 3.847e-18 3.854e-18 -17.415 -17.414 0.001 (0) + CaH[14C]O3+ 3.905e-19 3.582e-19 -18.408 -18.446 -0.037 (0) + H[14C][18O]O2- 3.689e-20 3.375e-20 -19.433 -19.472 -0.039 (0) + H[14C]O[18O]O- 3.689e-20 3.375e-20 -19.433 -19.472 -0.039 (0) + H[14C]O2[18O]- 3.689e-20 3.375e-20 -19.433 -19.472 -0.039 (0) + Ca[14C]O3 2.140e-20 2.144e-20 -19.669 -19.669 0.001 (0) + [14C]O[18O] 1.600e-20 1.603e-20 -19.796 -19.795 0.001 (0) + [14C]O3-2 1.098e-20 7.692e-21 -19.959 -20.114 -0.155 (0) + CaH[14C]O2[18O]+ 7.790e-22 7.146e-22 -21.108 -21.146 -0.037 (0) + CaH[14C][18O]O2+ 7.790e-22 7.146e-22 -21.108 -21.146 -0.037 (0) + CaH[14C]O[18O]O+ 7.790e-22 7.146e-22 -21.108 -21.146 -0.037 (0) + Ca[14C]O2[18O] 1.281e-22 1.283e-22 -21.892 -21.892 0.001 (0) + H[14C]O[18O]2- 7.361e-23 6.734e-23 -22.133 -22.172 -0.039 (0) + H[14C][18O]2O- 7.361e-23 6.734e-23 -22.133 -22.172 -0.039 (0) + H[14C][18O]O[18O]- 7.361e-23 6.734e-23 -22.133 -22.172 -0.039 (0) + [14C]O2[18O]-2 6.572e-23 4.604e-23 -22.182 -22.337 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -69.228 -69.227 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.229 -72.228 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.21 -19.07 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.31 -22.81 -1.50 [14C][18O]2 + [14C]H4(g) -28.67 -31.53 -2.86 [14C]H4 + [14C]O2(g) -15.95 -17.41 -1.47 [14C]O2 + [14C]O[18O](g) -18.33 -20.11 -1.79 [14C]O[18O] + [18O]2(g) -69.94 -72.23 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.47 -14.32 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.62 -8.92 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.41 -6.22 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.31 -11.62 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.26 -17.12 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.63 -12.78 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.94 -66.83 -2.89 O2 + O[18O](g) -66.64 -69.53 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 76. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 75. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 1.79e-18 1.79e-18 3.57e-15 + Ca[14C]O2[18O](s) 1.10e-20 1.10e-20 2.20e-17 + Ca[14C]O[18O]2(s) 2.26e-23 2.26e-23 4.52e-20 + Ca[14C][18O]3(s) 1.55e-26 1.45e-26 3.09e-23 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9867 permil + R(13C) 1.11640e-02 -1.4533 permil + R(14C) 3.61090e-15 0.30708 pmc + R(18O) H2O(l) 1.99520e-03 -4.9882 permil + R(18O) OH- 1.92123e-03 -41.876 permil + R(18O) H3O+ 2.04133e-03 18.02 permil + R(13C) CO2(aq) 1.10841e-02 -8.5995 permil + R(14C) CO2(aq) 3.55936e-15 0.3027 pmc + R(18O) CO2(aq) 2.07916e-03 36.886 permil + R(18O) HCO3- 1.99520e-03 -4.9882 permil + R(13C) HCO3- 1.11805e-02 0.025563 permil + R(14C) HCO3- 3.62156e-15 0.30799 pmc + R(18O) CO3-2 1.99520e-03 -4.9882 permil + R(13C) CO3-2 1.11644e-02 -1.4096 permil + R(14C) CO3-2 3.61117e-15 0.3071 pmc + R(13C) CH4(aq) 1.10841e-02 -8.5995 permil + R(14C) CH4(aq) 3.55936e-15 0.3027 pmc + R(18O) Calcite 2.05264e-03 23.658 permil + R(13C) Calcite 1.12026e-02 2.0063 permil + R(14C) Calcite 3.63592e-15 0.30921 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -7.2164e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6555e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -4.996e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.3323e-12 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.520e-05 6.500e-05 + [14C] 2.109e-17 2.103e-17 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.208 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.561e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 46 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 1.411e-17 + CH4 1.411e-17 1.413e-17 -16.850 -16.850 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 3.892e-13 + H2 1.946e-13 1.949e-13 -12.711 -12.710 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.962 -66.961 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.361 -69.360 0.001 (0) +[13C](-4) 1.564e-19 + [13C]H4 1.564e-19 1.567e-19 -18.806 -18.805 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 5.023e-32 + [14C]H4 5.023e-32 5.031e-32 -31.299 -31.298 0.001 (0) +[14C](4) 2.109e-17 + H[14C]O3- 1.703e-17 1.558e-17 -16.769 -16.807 -0.039 (0) + [14C]O2 3.544e-18 3.550e-18 -17.450 -17.450 0.001 (0) + CaH[14C]O3+ 3.597e-19 3.300e-19 -18.444 -18.482 -0.037 (0) + H[14C][18O]O2- 3.399e-20 3.109e-20 -19.469 -19.507 -0.039 (0) + H[14C]O[18O]O- 3.399e-20 3.109e-20 -19.469 -19.507 -0.039 (0) + H[14C]O2[18O]- 3.399e-20 3.109e-20 -19.469 -19.507 -0.039 (0) + Ca[14C]O3 1.972e-20 1.975e-20 -19.705 -19.704 0.001 (0) + [14C]O[18O] 1.474e-20 1.476e-20 -19.832 -19.831 0.001 (0) + [14C]O3-2 1.012e-20 7.086e-21 -19.995 -20.150 -0.155 (0) + CaH[14C]O2[18O]+ 7.177e-22 6.583e-22 -21.144 -21.182 -0.037 (0) + CaH[14C][18O]O2+ 7.177e-22 6.583e-22 -21.144 -21.182 -0.037 (0) + CaH[14C]O[18O]O+ 7.177e-22 6.583e-22 -21.144 -21.182 -0.037 (0) + Ca[14C]O2[18O] 1.180e-22 1.182e-22 -21.928 -21.927 0.001 (0) + H[14C][18O]2O- 6.781e-23 6.204e-23 -22.169 -22.207 -0.039 (0) + H[14C][18O]O[18O]- 6.781e-23 6.204e-23 -22.169 -22.207 -0.039 (0) + H[14C]O[18O]2- 6.781e-23 6.204e-23 -22.169 -22.207 -0.039 (0) + [14C]O2[18O]-2 6.055e-23 4.242e-23 -22.218 -22.372 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -69.361 -69.360 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.362 -72.361 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -15.95 -18.81 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.35 -22.85 -1.50 [14C][18O]2 + [14C]H4(g) -28.44 -31.30 -2.86 [14C]H4 + [14C]O2(g) -15.98 -17.45 -1.47 [14C]O2 + [14C]O[18O](g) -18.36 -20.15 -1.79 [14C]O[18O] + [18O]2(g) -70.07 -72.36 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.51 -14.36 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.66 -8.96 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.45 -6.26 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.35 -11.66 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -13.99 -16.85 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.56 -12.71 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -64.07 -66.96 -2.89 O2 + O[18O](g) -66.77 -69.66 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 77. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 76. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 1.65e-18 1.65e-18 3.29e-15 + Ca[14C]O2[18O](s) 1.01e-20 1.01e-20 2.03e-17 + Ca[14C]O[18O]2(s) 2.08e-23 2.08e-23 4.16e-20 + Ca[14C][18O]3(s) 1.42e-26 1.32e-26 2.85e-23 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9865 permil + R(13C) 1.11640e-02 -1.4482 permil + R(14C) 3.32646e-15 0.28289 pmc + R(18O) H2O(l) 1.99520e-03 -4.988 permil + R(18O) OH- 1.92123e-03 -41.875 permil + R(18O) H3O+ 2.04133e-03 18.02 permil + R(13C) CO2(aq) 1.10841e-02 -8.5944 permil + R(14C) CO2(aq) 3.27898e-15 0.27885 pmc + R(18O) CO2(aq) 2.07916e-03 36.886 permil + R(18O) HCO3- 1.99520e-03 -4.988 permil + R(13C) HCO3- 1.11805e-02 0.030707 permil + R(14C) HCO3- 3.33628e-15 0.28372 pmc + R(18O) CO3-2 1.99520e-03 -4.988 permil + R(13C) CO3-2 1.11645e-02 -1.4044 permil + R(14C) CO3-2 3.32671e-15 0.28291 pmc + R(13C) CH4(aq) 1.10841e-02 -8.5944 permil + R(14C) CH4(aq) 3.27898e-15 0.27885 pmc + R(18O) Calcite 2.05264e-03 23.658 permil + R(13C) Calcite 1.12027e-02 2.0114 permil + R(14C) Calcite 3.34951e-15 0.28485 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 1.1102e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7594e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 5.107e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 7.5495e-12 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.520e-05 6.501e-05 + [14C] 1.943e-17 1.937e-17 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.216 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.561e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 37 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 1.650e-17 + CH4 1.650e-17 1.653e-17 -16.783 -16.782 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 4.047e-13 + H2 2.023e-13 2.027e-13 -12.694 -12.693 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.996 -66.995 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.395 -69.394 0.001 (0) +[13C](-4) 1.829e-19 + [13C]H4 1.829e-19 1.832e-19 -18.738 -18.737 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 5.410e-32 + [14C]H4 5.410e-32 5.419e-32 -31.267 -31.266 0.001 (0) +[14C](4) 1.943e-17 + H[14C]O3- 1.569e-17 1.436e-17 -16.804 -16.843 -0.039 (0) + [14C]O2 3.265e-18 3.271e-18 -17.486 -17.485 0.001 (0) + CaH[14C]O3+ 3.314e-19 3.040e-19 -18.480 -18.517 -0.037 (0) + H[14C][18O]O2- 3.131e-20 2.864e-20 -19.504 -19.543 -0.039 (0) + H[14C]O[18O]O- 3.131e-20 2.864e-20 -19.504 -19.543 -0.039 (0) + H[14C]O2[18O]- 3.131e-20 2.864e-20 -19.504 -19.543 -0.039 (0) + Ca[14C]O3 1.817e-20 1.820e-20 -19.741 -19.740 0.001 (0) + [14C]O[18O] 1.358e-20 1.360e-20 -19.867 -19.866 0.001 (0) + [14C]O3-2 9.319e-21 6.528e-21 -20.031 -20.185 -0.155 (0) + CaH[14C]O2[18O]+ 6.611e-22 6.065e-22 -21.180 -21.217 -0.037 (0) + CaH[14C][18O]O2+ 6.611e-22 6.065e-22 -21.180 -21.217 -0.037 (0) + CaH[14C]O[18O]O+ 6.611e-22 6.065e-22 -21.180 -21.217 -0.037 (0) + Ca[14C]O2[18O] 1.087e-22 1.089e-22 -21.964 -21.963 0.001 (0) + H[14C][18O]O[18O]- 6.247e-23 5.715e-23 -22.204 -22.243 -0.039 (0) + H[14C]O[18O]2- 6.247e-23 5.715e-23 -22.204 -22.243 -0.039 (0) + H[14C][18O]2O- 6.247e-23 5.715e-23 -22.204 -22.243 -0.039 (0) + [14C]O2[18O]-2 5.578e-23 3.907e-23 -22.254 -22.408 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -69.395 -69.394 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.396 -72.395 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -15.88 -18.74 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.38 -22.89 -1.50 [14C][18O]2 + [14C]H4(g) -28.41 -31.27 -2.86 [14C]H4 + [14C]O2(g) -16.02 -17.49 -1.47 [14C]O2 + [14C]O[18O](g) -18.40 -20.19 -1.79 [14C]O[18O] + [18O]2(g) -70.11 -72.40 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.55 -14.39 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.69 -8.99 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.48 -6.29 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.38 -11.69 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -13.92 -16.78 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.54 -12.69 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -64.10 -67.00 -2.89 O2 + O[18O](g) -66.80 -69.70 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 78. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 77. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 1.52e-18 1.52e-18 3.03e-15 + Ca[14C]O2[18O](s) 9.34e-21 9.34e-21 1.87e-17 + Ca[14C]O[18O]2(s) 1.92e-23 1.92e-23 3.83e-20 + Ca[14C][18O]3(s) 1.31e-26 1.21e-26 2.62e-23 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9864 permil + R(13C) 1.11641e-02 -1.4435 permil + R(14C) 3.06443e-15 0.26061 pmc + R(18O) H2O(l) 1.99520e-03 -4.9879 permil + R(18O) OH- 1.92123e-03 -41.875 permil + R(18O) H3O+ 2.04133e-03 18.02 permil + R(13C) CO2(aq) 1.10842e-02 -8.5897 permil + R(14C) CO2(aq) 3.02069e-15 0.25689 pmc + R(18O) CO2(aq) 2.07916e-03 36.886 permil + R(18O) HCO3- 1.99520e-03 -4.9879 permil + R(13C) HCO3- 1.11806e-02 0.035447 permil + R(14C) HCO3- 3.07348e-15 0.26138 pmc + R(18O) CO3-2 1.99520e-03 -4.9879 permil + R(13C) CO3-2 1.11646e-02 -1.3997 permil + R(14C) CO3-2 3.06466e-15 0.26063 pmc + R(13C) CH4(aq) 1.10842e-02 -8.5897 permil + R(14C) CH4(aq) 3.02069e-15 0.25689 pmc + R(18O) Calcite 2.05264e-03 23.659 permil + R(13C) Calcite 1.12027e-02 2.0162 permil + R(14C) Calcite 3.08566e-15 0.26241 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6541e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.3434e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -7.4385e-12 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.520e-05 6.501e-05 + [14C] 1.790e-17 1.784e-17 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.244 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.561e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 29 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 2.748e-17 + CH4 2.748e-17 2.753e-17 -16.561 -16.560 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 4.598e-13 + H2 2.299e-13 2.303e-13 -12.639 -12.638 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -67.107 -67.106 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.506 -69.505 0.001 (0) +[13C](-4) 3.046e-19 + [13C]H4 3.046e-19 3.051e-19 -18.516 -18.516 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 8.301e-32 + [14C]H4 8.301e-32 8.315e-32 -31.081 -31.080 0.001 (0) +[14C](4) 1.790e-17 + H[14C]O3- 1.446e-17 1.323e-17 -16.840 -16.879 -0.039 (0) + [14C]O2 3.008e-18 3.013e-18 -17.522 -17.521 0.001 (0) + CaH[14C]O3+ 3.053e-19 2.800e-19 -18.515 -18.553 -0.037 (0) + H[14C][18O]O2- 2.884e-20 2.639e-20 -19.540 -19.579 -0.039 (0) + H[14C]O[18O]O- 2.884e-20 2.639e-20 -19.540 -19.579 -0.039 (0) + H[14C]O2[18O]- 2.884e-20 2.639e-20 -19.540 -19.579 -0.039 (0) + Ca[14C]O3 1.673e-20 1.676e-20 -19.776 -19.776 0.001 (0) + [14C]O[18O] 1.251e-20 1.253e-20 -19.903 -19.902 0.001 (0) + [14C]O3-2 8.585e-21 6.014e-21 -20.066 -20.221 -0.155 (0) + CaH[14C]O2[18O]+ 6.091e-22 5.587e-22 -21.215 -21.253 -0.037 (0) + CaH[14C][18O]O2+ 6.091e-22 5.587e-22 -21.215 -21.253 -0.037 (0) + CaH[14C]O[18O]O+ 6.091e-22 5.587e-22 -21.215 -21.253 -0.037 (0) + Ca[14C]O2[18O] 1.002e-22 1.003e-22 -21.999 -21.999 0.001 (0) + H[14C]O[18O]2- 5.755e-23 5.265e-23 -22.240 -22.279 -0.039 (0) + H[14C][18O]2O- 5.755e-23 5.265e-23 -22.240 -22.279 -0.039 (0) + H[14C][18O]O[18O]- 5.755e-23 5.265e-23 -22.240 -22.279 -0.039 (0) + [14C]O2[18O]-2 5.138e-23 3.600e-23 -22.289 -22.444 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -69.506 -69.505 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.507 -72.506 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -15.66 -18.52 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.42 -22.92 -1.50 [14C][18O]2 + [14C]H4(g) -28.22 -31.08 -2.86 [14C]H4 + [14C]O2(g) -16.05 -17.52 -1.47 [14C]O2 + [14C]O[18O](g) -18.43 -20.22 -1.79 [14C]O[18O] + [18O]2(g) -70.22 -72.51 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.58 -14.43 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.73 -9.03 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.52 -6.33 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.42 -11.73 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -13.70 -16.56 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.49 -12.64 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -64.21 -67.11 -2.89 O2 + O[18O](g) -66.91 -69.81 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 79. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 78. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 1.40e-18 1.40e-18 2.79e-15 + Ca[14C]O2[18O](s) 8.60e-21 8.60e-21 1.72e-17 + Ca[14C]O[18O]2(s) 1.77e-23 1.77e-23 3.53e-20 + Ca[14C][18O]3(s) 1.21e-26 1.11e-26 2.42e-23 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9862 permil + R(13C) 1.11641e-02 -1.4391 permil + R(14C) 2.82303e-15 0.24008 pmc + R(18O) H2O(l) 1.99520e-03 -4.9878 permil + R(18O) OH- 1.92123e-03 -41.875 permil + R(18O) H3O+ 2.04133e-03 18.02 permil + R(13C) CO2(aq) 1.10842e-02 -8.5854 permil + R(14C) CO2(aq) 2.78274e-15 0.23665 pmc + R(18O) CO2(aq) 2.07916e-03 36.886 permil + R(18O) HCO3- 1.99520e-03 -4.9878 permil + R(13C) HCO3- 1.11806e-02 0.039814 permil + R(14C) HCO3- 2.83137e-15 0.24079 pmc + R(18O) CO3-2 1.99520e-03 -4.9878 permil + R(13C) CO3-2 1.11646e-02 -1.3953 permil + R(14C) CO3-2 2.82325e-15 0.2401 pmc + R(13C) CH4(aq) 1.10842e-02 -8.5854 permil + R(14C) CH4(aq) 2.78274e-15 0.23665 pmc + R(18O) Calcite 2.05264e-03 23.659 permil + R(13C) Calcite 1.12028e-02 2.0205 permil + R(14C) Calcite 2.84260e-15 0.24174 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 4.4409e-13 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6563e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -7.7716e-13 0 +Alpha 14C CH4(aq)/CO2(aq) 1 7.3275e-12 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.520e-05 6.501e-05 + [14C] 1.649e-17 1.644e-17 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.251 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.561e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 29 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 3.136e-17 + CH4 3.136e-17 3.141e-17 -16.504 -16.503 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 4.752e-13 + H2 2.376e-13 2.380e-13 -12.624 -12.623 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -67.136 -67.135 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.535 -69.534 0.001 (0) +[13C](-4) 3.476e-19 + [13C]H4 3.476e-19 3.481e-19 -18.459 -18.458 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 8.726e-32 + [14C]H4 8.726e-32 8.740e-32 -31.059 -31.058 0.001 (0) +[14C](4) 1.649e-17 + H[14C]O3- 1.332e-17 1.218e-17 -16.876 -16.914 -0.039 (0) + [14C]O2 2.771e-18 2.776e-18 -17.557 -17.557 0.001 (0) + CaH[14C]O3+ 2.812e-19 2.580e-19 -18.551 -18.588 -0.037 (0) + H[14C][18O]O2- 2.657e-20 2.431e-20 -19.576 -19.614 -0.039 (0) + H[14C]O[18O]O- 2.657e-20 2.431e-20 -19.576 -19.614 -0.039 (0) + H[14C]O2[18O]- 2.657e-20 2.431e-20 -19.576 -19.614 -0.039 (0) + Ca[14C]O3 1.542e-20 1.544e-20 -19.812 -19.811 0.001 (0) + [14C]O[18O] 1.152e-20 1.154e-20 -19.938 -19.938 0.001 (0) + [14C]O3-2 7.908e-21 5.540e-21 -20.102 -20.256 -0.155 (0) + CaH[14C]O2[18O]+ 5.611e-22 5.147e-22 -21.251 -21.288 -0.037 (0) + CaH[14C][18O]O2+ 5.611e-22 5.147e-22 -21.251 -21.288 -0.037 (0) + CaH[14C]O[18O]O+ 5.611e-22 5.147e-22 -21.251 -21.288 -0.037 (0) + Ca[14C]O2[18O] 9.228e-23 9.243e-23 -22.035 -22.034 0.001 (0) + H[14C][18O]2O- 5.301e-23 4.850e-23 -22.276 -22.314 -0.039 (0) + H[14C][18O]O[18O]- 5.301e-23 4.850e-23 -22.276 -22.314 -0.039 (0) + H[14C]O[18O]2- 5.301e-23 4.850e-23 -22.276 -22.314 -0.039 (0) + [14C]O2[18O]-2 4.734e-23 3.316e-23 -22.325 -22.479 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -69.535 -69.534 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.536 -72.535 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -15.60 -18.46 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.45 -22.96 -1.50 [14C][18O]2 + [14C]H4(g) -28.20 -31.06 -2.86 [14C]H4 + [14C]O2(g) -16.09 -17.56 -1.47 [14C]O2 + [14C]O[18O](g) -18.47 -20.26 -1.79 [14C]O[18O] + [18O]2(g) -70.24 -72.53 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.62 -14.46 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.76 -9.06 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.55 -6.36 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.45 -11.76 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -13.64 -16.50 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.47 -12.62 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -64.24 -67.13 -2.89 O2 + O[18O](g) -66.94 -69.83 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 80. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 79. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 1.29e-18 1.29e-18 2.57e-15 + Ca[14C]O2[18O](s) 7.92e-21 7.92e-21 1.58e-17 + Ca[14C]O[18O]2(s) 1.63e-23 1.63e-23 3.25e-20 + Ca[14C][18O]3(s) 1.11e-26 1.01e-26 2.23e-23 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9861 permil + R(13C) 1.11642e-02 -1.4351 permil + R(14C) 2.60066e-15 0.22117 pmc + R(18O) H2O(l) 1.99520e-03 -4.9876 permil + R(18O) OH- 1.92123e-03 -41.875 permil + R(18O) H3O+ 2.04133e-03 18.02 permil + R(13C) CO2(aq) 1.10843e-02 -8.5814 permil + R(14C) CO2(aq) 2.56354e-15 0.21801 pmc + R(18O) CO2(aq) 2.07916e-03 36.887 permil + R(18O) HCO3- 1.99520e-03 -4.9876 permil + R(13C) HCO3- 1.11807e-02 0.043839 permil + R(14C) HCO3- 2.60834e-15 0.22182 pmc + R(18O) CO3-2 1.99520e-03 -4.9876 permil + R(13C) CO3-2 1.11646e-02 -1.3913 permil + R(14C) CO3-2 2.60086e-15 0.22118 pmc + R(13C) CH4(aq) 1.10843e-02 -8.5814 permil + R(14C) CH4(aq) 2.56354e-15 0.21801 pmc + R(18O) Calcite 2.05264e-03 23.659 permil + R(13C) Calcite 1.12028e-02 2.0246 permil + R(14C) Calcite 2.61868e-15 0.2227 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6676e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 1.1324e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 5.3291e-12 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.520e-05 6.501e-05 + [14C] 1.519e-17 1.514e-17 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.256 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.561e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 22 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 3.457e-17 + CH4 3.457e-17 3.463e-17 -16.461 -16.461 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 4.869e-13 + H2 2.434e-13 2.438e-13 -12.614 -12.613 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -67.157 -67.156 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.556 -69.555 0.001 (0) +[13C](-4) 3.832e-19 + [13C]H4 3.832e-19 3.838e-19 -18.417 -18.416 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 8.862e-32 + [14C]H4 8.862e-32 8.876e-32 -31.052 -31.052 0.001 (0) +[14C](4) 1.519e-17 + H[14C]O3- 1.227e-17 1.122e-17 -16.911 -16.950 -0.039 (0) + [14C]O2 2.553e-18 2.557e-18 -17.593 -17.592 0.001 (0) + CaH[14C]O3+ 2.591e-19 2.376e-19 -18.587 -18.624 -0.037 (0) + H[14C][18O]O2- 2.448e-20 2.239e-20 -19.611 -19.650 -0.039 (0) + H[14C]O[18O]O- 2.448e-20 2.239e-20 -19.611 -19.650 -0.039 (0) + H[14C]O2[18O]- 2.448e-20 2.239e-20 -19.611 -19.650 -0.039 (0) + Ca[14C]O3 1.420e-20 1.423e-20 -19.848 -19.847 0.001 (0) + [14C]O[18O] 1.062e-20 1.063e-20 -19.974 -19.973 0.001 (0) + [14C]O3-2 7.285e-21 5.104e-21 -20.138 -20.292 -0.155 (0) + CaH[14C]O2[18O]+ 5.169e-22 4.742e-22 -21.287 -21.324 -0.037 (0) + CaH[14C][18O]O2+ 5.169e-22 4.742e-22 -21.287 -21.324 -0.037 (0) + CaH[14C]O[18O]O+ 5.169e-22 4.742e-22 -21.287 -21.324 -0.037 (0) + Ca[14C]O2[18O] 8.501e-23 8.515e-23 -22.071 -22.070 0.001 (0) + H[14C][18O]O[18O]- 4.884e-23 4.468e-23 -22.311 -22.350 -0.039 (0) + H[14C]O[18O]2- 4.884e-23 4.468e-23 -22.311 -22.350 -0.039 (0) + H[14C][18O]2O- 4.884e-23 4.468e-23 -22.311 -22.350 -0.039 (0) + [14C]O2[18O]-2 4.361e-23 3.055e-23 -22.360 -22.515 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -69.556 -69.555 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.557 -72.556 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -15.56 -18.42 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.49 -22.99 -1.50 [14C][18O]2 + [14C]H4(g) -28.19 -31.05 -2.86 [14C]H4 + [14C]O2(g) -16.12 -17.59 -1.47 [14C]O2 + [14C]O[18O](g) -18.51 -20.29 -1.79 [14C]O[18O] + [18O]2(g) -70.27 -72.56 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.65 -14.50 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.80 -9.10 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.59 -6.40 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.49 -11.80 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -13.60 -16.46 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.46 -12.61 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -64.26 -67.16 -2.89 O2 + O[18O](g) -66.96 -69.86 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 81. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 80. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 1.19e-18 1.19e-18 2.37e-15 + Ca[14C]O2[18O](s) 7.30e-21 7.30e-21 1.46e-17 + Ca[14C]O[18O]2(s) 1.50e-23 1.50e-23 3.00e-20 + Ca[14C][18O]3(s) 1.03e-26 9.25e-27 2.05e-23 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.986 permil + R(13C) 1.11642e-02 -1.4314 permil + R(14C) 2.39580e-15 0.20374 pmc + R(18O) H2O(l) 1.99520e-03 -4.9875 permil + R(18O) OH- 1.92123e-03 -41.875 permil + R(18O) H3O+ 2.04133e-03 18.02 permil + R(13C) CO2(aq) 1.10843e-02 -8.5777 permil + R(14C) CO2(aq) 2.36160e-15 0.20084 pmc + R(18O) CO2(aq) 2.07917e-03 36.887 permil + R(18O) HCO3- 1.99520e-03 -4.9875 permil + R(13C) HCO3- 1.11807e-02 0.047547 permil + R(14C) HCO3- 2.40287e-15 0.20435 pmc + R(18O) CO3-2 1.99520e-03 -4.9875 permil + R(13C) CO3-2 1.11647e-02 -1.3876 permil + R(14C) CO3-2 2.39598e-15 0.20376 pmc + R(13C) CH4(aq) 1.10843e-02 -8.5777 permil + R(14C) CH4(aq) 2.36160e-15 0.20084 pmc + R(18O) Calcite 2.05264e-03 23.659 permil + R(13C) Calcite 1.12029e-02 2.0283 permil + R(14C) Calcite 2.41240e-15 0.20516 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -6.7724e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.8084e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -3.3307e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 9.1038e-12 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.520e-05 6.501e-05 + [14C] 1.399e-17 1.395e-17 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.250 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.561e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 43 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 3.054e-17 + CH4 3.054e-17 3.059e-17 -16.515 -16.514 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 4.721e-13 + H2 2.360e-13 2.364e-13 -12.627 -12.626 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -67.130 -67.129 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.529 -69.528 0.001 (0) +[13C](-4) 3.386e-19 + [13C]H4 3.386e-19 3.391e-19 -18.470 -18.470 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 7.213e-32 + [14C]H4 7.213e-32 7.225e-32 -31.142 -31.141 0.001 (0) +[14C](4) 1.399e-17 + H[14C]O3- 1.130e-17 1.034e-17 -16.947 -16.985 -0.039 (0) + [14C]O2 2.352e-18 2.356e-18 -17.629 -17.628 0.001 (0) + CaH[14C]O3+ 2.387e-19 2.189e-19 -18.622 -18.660 -0.037 (0) + H[14C][18O]O2- 2.255e-20 2.063e-20 -19.647 -19.686 -0.039 (0) + H[14C]O[18O]O- 2.255e-20 2.063e-20 -19.647 -19.686 -0.039 (0) + H[14C]O2[18O]- 2.255e-20 2.063e-20 -19.647 -19.686 -0.039 (0) + Ca[14C]O3 1.308e-20 1.310e-20 -19.883 -19.883 0.001 (0) + [14C]O[18O] 9.779e-21 9.795e-21 -20.010 -20.009 0.001 (0) + [14C]O3-2 6.711e-21 4.702e-21 -20.173 -20.328 -0.155 (0) + CaH[14C]O2[18O]+ 4.762e-22 4.368e-22 -21.322 -21.360 -0.037 (0) + CaH[14C][18O]O2+ 4.762e-22 4.368e-22 -21.322 -21.360 -0.037 (0) + CaH[14C]O[18O]O+ 4.762e-22 4.368e-22 -21.322 -21.360 -0.037 (0) + Ca[14C]O2[18O] 7.831e-23 7.844e-23 -22.106 -22.105 0.001 (0) + H[14C]O[18O]2- 4.499e-23 4.116e-23 -22.347 -22.386 -0.039 (0) + H[14C][18O]2O- 4.499e-23 4.116e-23 -22.347 -22.386 -0.039 (0) + H[14C][18O]O[18O]- 4.499e-23 4.116e-23 -22.347 -22.386 -0.039 (0) + [14C]O2[18O]-2 4.017e-23 2.814e-23 -22.396 -22.551 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -69.529 -69.528 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.530 -72.529 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -15.61 -18.47 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.52 -23.03 -1.50 [14C][18O]2 + [14C]H4(g) -28.28 -31.14 -2.86 [14C]H4 + [14C]O2(g) -16.16 -17.63 -1.47 [14C]O2 + [14C]O[18O](g) -18.54 -20.33 -1.79 [14C]O[18O] + [18O]2(g) -70.24 -72.53 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.69 -14.53 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.84 -9.13 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.63 -6.43 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.52 -11.83 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -13.65 -16.51 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.48 -12.63 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -64.24 -67.13 -2.89 O2 + O[18O](g) -66.94 -69.83 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 82. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 81. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 1.09e-18 1.09e-18 2.18e-15 + Ca[14C]O2[18O](s) 6.73e-21 6.73e-21 1.35e-17 + Ca[14C]O[18O]2(s) 1.38e-23 1.38e-23 2.76e-20 + Ca[14C][18O]3(s) 9.45e-27 8.45e-27 1.89e-23 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9858 permil + R(13C) 1.11642e-02 -1.428 permil + R(14C) 2.20708e-15 0.18769 pmc + R(18O) H2O(l) 1.99520e-03 -4.9873 permil + R(18O) OH- 1.92123e-03 -41.875 permil + R(18O) H3O+ 2.04133e-03 18.021 permil + R(13C) CO2(aq) 1.10843e-02 -8.5743 permil + R(14C) CO2(aq) 2.17558e-15 0.18502 pmc + R(18O) CO2(aq) 2.07917e-03 36.887 permil + R(18O) HCO3- 1.99520e-03 -4.9873 permil + R(13C) HCO3- 1.11808e-02 0.050964 permil + R(14C) HCO3- 2.21359e-15 0.18825 pmc + R(18O) CO3-2 1.99520e-03 -4.9873 permil + R(13C) CO3-2 1.11647e-02 -1.3842 permil + R(14C) CO3-2 2.20725e-15 0.18771 pmc + R(13C) CH4(aq) 1.10843e-02 -8.5743 permil + R(14C) CH4(aq) 2.17558e-15 0.18502 pmc + R(18O) Calcite 2.05264e-03 23.659 permil + R(13C) Calcite 1.12029e-02 2.0317 permil + R(14C) Calcite 2.22237e-15 0.189 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7808e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 8.6597e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 6.2172e-12 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.520e-05 6.501e-05 + [14C] 1.289e-17 1.285e-17 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.210 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.561e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 22 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 1.466e-17 + CH4 1.466e-17 1.469e-17 -16.834 -16.833 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 3.929e-13 + H2 1.965e-13 1.968e-13 -12.707 -12.706 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.970 -66.970 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.369 -69.369 0.001 (0) +[13C](-4) 1.625e-19 + [13C]H4 1.625e-19 1.628e-19 -18.789 -18.788 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 3.190e-32 + [14C]H4 3.190e-32 3.195e-32 -31.496 -31.495 0.001 (0) +[14C](4) 1.289e-17 + H[14C]O3- 1.041e-17 9.525e-18 -16.982 -17.021 -0.039 (0) + [14C]O2 2.166e-18 2.170e-18 -17.664 -17.664 0.001 (0) + CaH[14C]O3+ 2.199e-19 2.017e-19 -18.658 -18.695 -0.037 (0) + H[14C][18O]O2- 2.077e-20 1.900e-20 -19.683 -19.721 -0.039 (0) + H[14C]O[18O]O- 2.077e-20 1.900e-20 -19.683 -19.721 -0.039 (0) + H[14C]O2[18O]- 2.077e-20 1.900e-20 -19.683 -19.721 -0.039 (0) + Ca[14C]O3 1.205e-20 1.207e-20 -19.919 -19.918 0.001 (0) + [14C]O[18O] 9.009e-21 9.023e-21 -20.045 -20.045 0.001 (0) + [14C]O3-2 6.183e-21 4.331e-21 -20.209 -20.363 -0.155 (0) + CaH[14C]O2[18O]+ 4.387e-22 4.024e-22 -21.358 -21.395 -0.037 (0) + CaH[14C][18O]O2+ 4.387e-22 4.024e-22 -21.358 -21.395 -0.037 (0) + CaH[14C]O[18O]O+ 4.387e-22 4.024e-22 -21.358 -21.395 -0.037 (0) + Ca[14C]O2[18O] 7.214e-23 7.226e-23 -22.142 -22.141 0.001 (0) + H[14C][18O]2O- 4.145e-23 3.792e-23 -22.383 -22.421 -0.039 (0) + H[14C][18O]O[18O]- 4.145e-23 3.792e-23 -22.383 -22.421 -0.039 (0) + H[14C]O[18O]2- 4.145e-23 3.792e-23 -22.383 -22.421 -0.039 (0) + [14C]O2[18O]-2 3.701e-23 2.593e-23 -22.432 -22.586 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -69.369 -69.369 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.371 -72.370 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -15.93 -18.79 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.56 -23.06 -1.50 [14C][18O]2 + [14C]H4(g) -28.64 -31.50 -2.86 [14C]H4 + [14C]O2(g) -16.19 -17.66 -1.47 [14C]O2 + [14C]O[18O](g) -18.58 -20.36 -1.79 [14C]O[18O] + [18O]2(g) -70.08 -72.37 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.72 -14.57 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.87 -9.17 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.66 -6.47 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.56 -11.87 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -13.97 -16.83 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.56 -12.71 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -64.08 -66.97 -2.89 O2 + O[18O](g) -66.78 -69.67 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 83. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 82. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 1.01e-18 1.01e-18 2.01e-15 + Ca[14C]O2[18O](s) 6.20e-21 6.20e-21 1.24e-17 + Ca[14C]O[18O]2(s) 1.27e-23 1.27e-23 2.54e-20 + Ca[14C][18O]3(s) 8.70e-27 7.70e-27 1.74e-23 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9857 permil + R(13C) 1.11643e-02 -1.4248 permil + R(14C) 2.03322e-15 0.17291 pmc + R(18O) H2O(l) 1.99520e-03 -4.9872 permil + R(18O) OH- 1.92123e-03 -41.875 permil + R(18O) H3O+ 2.04134e-03 18.021 permil + R(13C) CO2(aq) 1.10844e-02 -8.5712 permil + R(14C) CO2(aq) 2.00420e-15 0.17044 pmc + R(18O) CO2(aq) 2.07917e-03 36.887 permil + R(18O) HCO3- 1.99520e-03 -4.9872 permil + R(13C) HCO3- 1.11808e-02 0.054114 permil + R(14C) HCO3- 2.03922e-15 0.17342 pmc + R(18O) CO3-2 1.99520e-03 -4.9872 permil + R(13C) CO3-2 1.11648e-02 -1.3811 permil + R(14C) CO3-2 2.03338e-15 0.17292 pmc + R(13C) CH4(aq) 1.10844e-02 -8.5712 permil + R(14C) CH4(aq) 2.00420e-15 0.17044 pmc + R(18O) Calcite 2.05264e-03 23.659 permil + R(13C) Calcite 1.12030e-02 2.0349 permil + R(14C) Calcite 2.04731e-15 0.17411 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 2.2204e-13 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6791e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 9.3259e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.2212e-12 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.520e-05 6.501e-05 + [14C] 1.187e-17 1.184e-17 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.227 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.561e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 29 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 2.026e-17 + CH4 2.026e-17 2.029e-17 -16.693 -16.693 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-08 6.107e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 4.260e-13 + H2 2.130e-13 2.134e-13 -12.672 -12.671 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -67.041 -67.040 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.440 -69.439 0.001 (0) +[13C](-4) 2.245e-19 + [13C]H4 2.245e-19 2.249e-19 -18.649 -18.648 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-08 6.107e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 4.060e-32 + [14C]H4 4.060e-32 4.067e-32 -31.391 -31.391 0.001 (0) +[14C](4) 1.187e-17 + H[14C]O3- 9.591e-18 8.775e-18 -17.018 -17.057 -0.039 (0) + [14C]O2 1.996e-18 1.999e-18 -17.700 -17.699 0.001 (0) + CaH[14C]O3+ 2.025e-19 1.858e-19 -18.693 -18.731 -0.037 (0) + H[14C][18O]O2- 1.914e-20 1.751e-20 -19.718 -19.757 -0.039 (0) + H[14C]O[18O]O- 1.914e-20 1.751e-20 -19.718 -19.757 -0.039 (0) + H[14C]O2[18O]- 1.914e-20 1.751e-20 -19.718 -19.757 -0.039 (0) + Ca[14C]O3 1.110e-20 1.112e-20 -19.955 -19.954 0.001 (0) + [14C]O[18O] 8.299e-21 8.313e-21 -20.081 -20.080 0.001 (0) + [14C]O3-2 5.696e-21 3.990e-21 -20.244 -20.399 -0.155 (0) + CaH[14C]O2[18O]+ 4.041e-22 3.707e-22 -21.394 -21.431 -0.037 (0) + CaH[14C][18O]O2+ 4.041e-22 3.707e-22 -21.394 -21.431 -0.037 (0) + CaH[14C]O[18O]O+ 4.041e-22 3.707e-22 -21.394 -21.431 -0.037 (0) + Ca[14C]O2[18O] 6.646e-23 6.657e-23 -22.177 -22.177 0.001 (0) + H[14C][18O]O[18O]- 3.818e-23 3.493e-23 -22.418 -22.457 -0.039 (0) + H[14C]O[18O]2- 3.818e-23 3.493e-23 -22.418 -22.457 -0.039 (0) + H[14C][18O]2O- 3.818e-23 3.493e-23 -22.418 -22.457 -0.039 (0) + [14C]O2[18O]-2 3.409e-23 2.388e-23 -22.467 -22.622 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -69.440 -69.439 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.441 -72.440 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -15.79 -18.65 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.60 -23.10 -1.50 [14C][18O]2 + [14C]H4(g) -28.53 -31.39 -2.86 [14C]H4 + [14C]O2(g) -16.23 -17.70 -1.47 [14C]O2 + [14C]O[18O](g) -18.61 -20.40 -1.79 [14C]O[18O] + [18O]2(g) -70.15 -72.44 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.76 -14.60 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.91 -9.20 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.70 -6.50 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.59 -11.90 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -13.83 -16.69 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.52 -12.67 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -64.15 -67.04 -2.89 O2 + O[18O](g) -66.85 -69.74 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 84. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 83. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 9.27e-19 9.27e-19 1.85e-15 + Ca[14C]O2[18O](s) 5.71e-21 5.71e-21 1.14e-17 + Ca[14C]O[18O]2(s) 1.17e-23 1.17e-23 2.34e-20 + Ca[14C][18O]3(s) 8.02e-27 7.02e-27 1.60e-23 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9855 permil + R(13C) 1.11643e-02 -1.4219 permil + R(14C) 1.87306e-15 0.15929 pmc + R(18O) H2O(l) 1.99520e-03 -4.9871 permil + R(18O) OH- 1.92123e-03 -41.875 permil + R(18O) H3O+ 2.04134e-03 18.021 permil + R(13C) CO2(aq) 1.10844e-02 -8.5683 permil + R(14C) CO2(aq) 1.84632e-15 0.15702 pmc + R(18O) CO2(aq) 2.07917e-03 36.887 permil + R(18O) HCO3- 1.99520e-03 -4.9871 permil + R(13C) HCO3- 1.11808e-02 0.057015 permil + R(14C) HCO3- 1.87859e-15 0.15976 pmc + R(18O) CO3-2 1.99520e-03 -4.9871 permil + R(13C) CO3-2 1.11648e-02 -1.3782 permil + R(14C) CO3-2 1.87320e-15 0.1593 pmc + R(13C) CH4(aq) 1.10844e-02 -8.5683 permil + R(14C) CH4(aq) 1.84632e-15 0.15702 pmc + R(18O) Calcite 2.05264e-03 23.659 permil + R(13C) Calcite 1.12030e-02 2.0378 permil + R(14C) Calcite 1.88604e-15 0.16039 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.8039e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 1.2434e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 7.7716e-12 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.520e-05 6.501e-05 + [14C] 1.094e-17 1.091e-17 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.253 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.561e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 31 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 3.282e-17 + CH4 3.282e-17 3.287e-17 -16.484 -16.483 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-08 6.107e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 4.806e-13 + H2 2.403e-13 2.407e-13 -12.619 -12.619 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -67.145 -67.145 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.544 -69.544 0.001 (0) +[13C](-4) 3.638e-19 + [13C]H4 3.638e-19 3.644e-19 -18.439 -18.438 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-08 6.107e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 6.059e-32 + [14C]H4 6.059e-32 6.069e-32 -31.218 -31.217 0.001 (0) +[14C](4) 1.094e-17 + H[14C]O3- 8.836e-18 8.084e-18 -17.054 -17.092 -0.039 (0) + [14C]O2 1.839e-18 1.842e-18 -17.736 -17.735 0.001 (0) + CaH[14C]O3+ 1.866e-19 1.712e-19 -18.729 -18.767 -0.037 (0) + H[14C][18O]O2- 1.763e-20 1.613e-20 -19.754 -19.792 -0.039 (0) + H[14C]O[18O]O- 1.763e-20 1.613e-20 -19.754 -19.792 -0.039 (0) + H[14C]O2[18O]- 1.763e-20 1.613e-20 -19.754 -19.792 -0.039 (0) + Ca[14C]O3 1.023e-20 1.025e-20 -19.990 -19.989 0.001 (0) + [14C]O[18O] 7.645e-21 7.658e-21 -20.117 -20.116 0.001 (0) + [14C]O3-2 5.247e-21 3.676e-21 -20.280 -20.435 -0.155 (0) + CaH[14C]O2[18O]+ 3.723e-22 3.415e-22 -21.429 -21.467 -0.037 (0) + CaH[14C][18O]O2+ 3.723e-22 3.415e-22 -21.429 -21.467 -0.037 (0) + CaH[14C]O[18O]O+ 3.723e-22 3.415e-22 -21.429 -21.467 -0.037 (0) + Ca[14C]O2[18O] 6.122e-23 6.132e-23 -22.213 -22.212 0.001 (0) + H[14C]O[18O]2- 3.517e-23 3.218e-23 -22.454 -22.492 -0.039 (0) + H[14C][18O]2O- 3.517e-23 3.218e-23 -22.454 -22.492 -0.039 (0) + H[14C][18O]O[18O]- 3.517e-23 3.218e-23 -22.454 -22.492 -0.039 (0) + [14C]O2[18O]-2 3.141e-23 2.200e-23 -22.503 -22.658 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -69.544 -69.544 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.545 -72.545 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -15.58 -18.44 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.63 -23.13 -1.50 [14C][18O]2 + [14C]H4(g) -28.36 -31.22 -2.86 [14C]H4 + [14C]O2(g) -16.27 -17.73 -1.47 [14C]O2 + [14C]O[18O](g) -18.65 -20.43 -1.79 [14C]O[18O] + [18O]2(g) -70.25 -72.54 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.80 -14.64 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.94 -9.24 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.73 -6.54 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.63 -11.94 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -13.62 -16.48 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.47 -12.62 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -64.25 -67.14 -2.89 O2 + O[18O](g) -66.95 -69.84 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 85. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 84. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 8.54e-19 8.54e-19 1.71e-15 + Ca[14C]O2[18O](s) 5.26e-21 5.26e-21 1.05e-17 + Ca[14C]O[18O]2(s) 1.08e-23 1.08e-23 2.16e-20 + Ca[14C][18O]3(s) 7.38e-27 6.38e-27 1.48e-23 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9854 permil + R(13C) 1.11643e-02 -1.4192 permil + R(14C) 1.72551e-15 0.14674 pmc + R(18O) H2O(l) 1.99520e-03 -4.9869 permil + R(18O) OH- 1.92123e-03 -41.874 permil + R(18O) H3O+ 2.04134e-03 18.021 permil + R(13C) CO2(aq) 1.10844e-02 -8.5657 permil + R(14C) CO2(aq) 1.70089e-15 0.14465 pmc + R(18O) CO2(aq) 2.07917e-03 36.887 permil + R(18O) HCO3- 1.99520e-03 -4.9869 permil + R(13C) HCO3- 1.11809e-02 0.059689 permil + R(14C) HCO3- 1.73061e-15 0.14717 pmc + R(18O) CO3-2 1.99520e-03 -4.9869 permil + R(13C) CO3-2 1.11648e-02 -1.3755 permil + R(14C) CO3-2 1.72565e-15 0.14675 pmc + R(13C) CH4(aq) 1.10844e-02 -8.5657 permil + R(14C) CH4(aq) 1.70089e-15 0.14465 pmc + R(18O) Calcite 2.05264e-03 23.66 permil + R(13C) Calcite 1.12030e-02 2.0405 permil + R(14C) Calcite 1.73747e-15 0.14776 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.705e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 1.6653e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.2434e-11 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.520e-05 6.501e-05 + [14C] 1.008e-17 1.005e-17 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.226 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.561e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 25 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 1.982e-17 + CH4 1.982e-17 1.985e-17 -16.703 -16.702 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 4.237e-13 + H2 2.118e-13 2.122e-13 -12.674 -12.673 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -67.036 -67.035 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.435 -69.434 0.001 (0) +[13C](-4) 2.196e-19 + [13C]H4 2.196e-19 2.200e-19 -18.658 -18.658 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 3.370e-32 + [14C]H4 3.370e-32 3.376e-32 -31.472 -31.472 0.001 (0) +[14C](4) 1.008e-17 + H[14C]O3- 8.140e-18 7.447e-18 -17.089 -17.128 -0.039 (0) + [14C]O2 1.694e-18 1.697e-18 -17.771 -17.770 0.001 (0) + CaH[14C]O3+ 1.719e-19 1.577e-19 -18.765 -18.802 -0.037 (0) + H[14C][18O]O2- 1.624e-20 1.486e-20 -19.789 -19.828 -0.039 (0) + H[14C]O[18O]O- 1.624e-20 1.486e-20 -19.789 -19.828 -0.039 (0) + H[14C]O2[18O]- 1.624e-20 1.486e-20 -19.789 -19.828 -0.039 (0) + Ca[14C]O3 9.423e-21 9.438e-21 -20.026 -20.025 0.001 (0) + [14C]O[18O] 7.043e-21 7.055e-21 -20.152 -20.152 0.001 (0) + [14C]O3-2 4.834e-21 3.386e-21 -20.316 -20.470 -0.155 (0) + CaH[14C]O2[18O]+ 3.429e-22 3.146e-22 -21.465 -21.502 -0.037 (0) + CaH[14C][18O]O2+ 3.429e-22 3.146e-22 -21.465 -21.502 -0.037 (0) + CaH[14C]O[18O]O+ 3.429e-22 3.146e-22 -21.465 -21.502 -0.037 (0) + Ca[14C]O2[18O] 5.640e-23 5.649e-23 -22.249 -22.248 0.001 (0) + H[14C][18O]2O- 3.240e-23 2.964e-23 -22.489 -22.528 -0.039 (0) + H[14C][18O]O[18O]- 3.240e-23 2.964e-23 -22.489 -22.528 -0.039 (0) + H[14C]O[18O]2- 3.240e-23 2.964e-23 -22.489 -22.528 -0.039 (0) + [14C]O2[18O]-2 2.893e-23 2.027e-23 -22.539 -22.693 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -69.435 -69.434 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.436 -72.435 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -15.80 -18.66 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.67 -23.17 -1.50 [14C][18O]2 + [14C]H4(g) -28.61 -31.47 -2.86 [14C]H4 + [14C]O2(g) -16.30 -17.77 -1.47 [14C]O2 + [14C]O[18O](g) -18.68 -20.47 -1.79 [14C]O[18O] + [18O]2(g) -70.14 -72.44 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.83 -14.68 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.98 -9.28 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.77 -6.58 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.67 -11.98 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -13.84 -16.70 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.52 -12.67 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -64.14 -67.04 -2.89 O2 + O[18O](g) -66.84 -69.74 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 86. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 85. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 7.87e-19 7.87e-19 1.57e-15 + Ca[14C]O2[18O](s) 4.84e-21 4.84e-21 9.69e-18 + Ca[14C]O[18O]2(s) 9.94e-24 9.94e-24 1.99e-20 + Ca[14C][18O]3(s) 6.80e-27 5.80e-27 1.36e-23 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9853 permil + R(13C) 1.11644e-02 -1.4168 permil + R(14C) 1.58959e-15 0.13518 pmc + R(18O) H2O(l) 1.99520e-03 -4.9868 permil + R(18O) OH- 1.92123e-03 -41.874 permil + R(18O) H3O+ 2.04134e-03 18.021 permil + R(13C) CO2(aq) 1.10845e-02 -8.5632 permil + R(14C) CO2(aq) 1.56690e-15 0.13325 pmc + R(18O) CO2(aq) 2.07917e-03 36.887 permil + R(18O) HCO3- 1.99520e-03 -4.9868 permil + R(13C) HCO3- 1.11809e-02 0.062153 permil + R(14C) HCO3- 1.59429e-15 0.13558 pmc + R(18O) CO3-2 1.99520e-03 -4.9868 permil + R(13C) CO3-2 1.11648e-02 -1.373 permil + R(14C) CO3-2 1.58971e-15 0.13519 pmc + R(13C) CH4(aq) 1.10845e-02 -8.5632 permil + R(14C) CH4(aq) 1.56690e-15 0.13325 pmc + R(18O) Calcite 2.05264e-03 23.66 permil + R(13C) Calcite 1.12030e-02 2.0429 permil + R(14C) Calcite 1.60061e-15 0.13612 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -6.1062e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6357e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.9984e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.4211e-11 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.520e-05 6.501e-05 + [14C] 9.283e-18 9.256e-18 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.217 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.561e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 28 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 1.686e-17 + CH4 1.686e-17 1.689e-17 -16.773 -16.772 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 4.069e-13 + H2 2.034e-13 2.038e-13 -12.692 -12.691 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -67.001 -67.000 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.400 -69.399 0.001 (0) +[13C](-4) 1.869e-19 + [13C]H4 1.869e-19 1.872e-19 -18.728 -18.728 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.032e-09 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.032e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.032e-09 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 2.642e-32 + [14C]H4 2.642e-32 2.646e-32 -31.578 -31.577 0.001 (0) +[14C](4) 9.283e-18 + H[14C]O3- 7.499e-18 6.860e-18 -17.125 -17.164 -0.039 (0) + [14C]O2 1.560e-18 1.563e-18 -17.807 -17.806 0.001 (0) + CaH[14C]O3+ 1.583e-19 1.453e-19 -18.800 -18.838 -0.037 (0) + H[14C][18O]O2- 1.496e-20 1.369e-20 -19.825 -19.864 -0.039 (0) + H[14C]O[18O]O- 1.496e-20 1.369e-20 -19.825 -19.864 -0.039 (0) + H[14C]O2[18O]- 1.496e-20 1.369e-20 -19.825 -19.864 -0.039 (0) + Ca[14C]O3 8.681e-21 8.695e-21 -20.061 -20.061 0.001 (0) + [14C]O[18O] 6.488e-21 6.499e-21 -20.188 -20.187 0.001 (0) + [14C]O3-2 4.453e-21 3.120e-21 -20.351 -20.506 -0.155 (0) + CaH[14C]O2[18O]+ 3.159e-22 2.898e-22 -21.500 -21.538 -0.037 (0) + CaH[14C][18O]O2+ 3.159e-22 2.898e-22 -21.500 -21.538 -0.037 (0) + CaH[14C]O[18O]O+ 3.159e-22 2.898e-22 -21.500 -21.538 -0.037 (0) + Ca[14C]O2[18O] 5.196e-23 5.204e-23 -22.284 -22.284 0.001 (0) + H[14C][18O]O[18O]- 2.985e-23 2.731e-23 -22.525 -22.564 -0.039 (0) + H[14C]O[18O]2- 2.985e-23 2.731e-23 -22.525 -22.564 -0.039 (0) + H[14C][18O]2O- 2.985e-23 2.731e-23 -22.525 -22.564 -0.039 (0) + [14C]O2[18O]-2 2.665e-23 1.867e-23 -22.574 -22.729 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -69.400 -69.399 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.401 -72.400 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -15.87 -18.73 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.70 -23.21 -1.50 [14C][18O]2 + [14C]H4(g) -28.72 -31.58 -2.86 [14C]H4 + [14C]O2(g) -16.34 -17.81 -1.47 [14C]O2 + [14C]O[18O](g) -18.72 -20.51 -1.79 [14C]O[18O] + [18O]2(g) -70.11 -72.40 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.87 -14.71 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.01 -9.31 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.80 -6.61 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.70 -12.01 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -13.91 -16.77 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.54 -12.69 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -64.11 -67.00 -2.89 O2 + O[18O](g) -66.81 -69.70 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 87. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 86. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 7.25e-19 7.25e-19 1.45e-15 + Ca[14C]O2[18O](s) 4.46e-21 4.46e-21 8.92e-18 + Ca[14C]O[18O]2(s) 9.16e-24 9.16e-24 1.83e-20 + Ca[14C][18O]3(s) 6.27e-27 5.27e-27 1.25e-23 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9851 permil + R(13C) 1.11644e-02 -1.4145 permil + R(14C) 1.46437e-15 0.12453 pmc + R(18O) H2O(l) 1.99520e-03 -4.9866 permil + R(18O) OH- 1.92123e-03 -41.874 permil + R(18O) H3O+ 2.04134e-03 18.021 permil + R(13C) CO2(aq) 1.10845e-02 -8.561 permil + R(14C) CO2(aq) 1.44347e-15 0.12276 pmc + R(18O) CO2(aq) 2.07917e-03 36.888 permil + R(18O) HCO3- 1.99520e-03 -4.9866 permil + R(13C) HCO3- 1.11809e-02 0.064424 permil + R(14C) HCO3- 1.46870e-15 0.1249 pmc + R(18O) CO3-2 1.99520e-03 -4.9866 permil + R(13C) CO3-2 1.11649e-02 -1.3708 permil + R(14C) CO3-2 1.46449e-15 0.12454 pmc + R(13C) CH4(aq) 1.10845e-02 -8.561 permil + R(14C) CH4(aq) 1.44347e-15 0.12276 pmc + R(18O) Calcite 2.05264e-03 23.66 permil + R(13C) Calcite 1.12031e-02 2.0452 permil + R(14C) Calcite 1.47452e-15 0.1254 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.1102e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6596e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 3.9968e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.0103e-11 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.520e-05 6.501e-05 + [14C] 8.552e-18 8.527e-18 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.216 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.560e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 31 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 1.658e-17 + CH4 1.658e-17 1.661e-17 -16.780 -16.780 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 4.052e-13 + H2 2.026e-13 2.029e-13 -12.693 -12.693 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.997 -66.997 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.396 -69.395 0.001 (0) +[13C](-4) 1.838e-19 + [13C]H4 1.838e-19 1.841e-19 -18.736 -18.735 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 2.394e-32 + [14C]H4 2.394e-32 2.398e-32 -31.621 -31.620 0.001 (0) +[14C](4) 8.552e-18 + H[14C]O3- 6.908e-18 6.320e-18 -17.161 -17.199 -0.039 (0) + [14C]O2 1.437e-18 1.440e-18 -17.842 -17.842 0.001 (0) + CaH[14C]O3+ 1.459e-19 1.338e-19 -18.836 -18.874 -0.037 (0) + H[14C][18O]O2- 1.378e-20 1.261e-20 -19.861 -19.899 -0.039 (0) + H[14C]O[18O]O- 1.378e-20 1.261e-20 -19.861 -19.899 -0.039 (0) + H[14C]O2[18O]- 1.378e-20 1.261e-20 -19.861 -19.899 -0.039 (0) + Ca[14C]O3 7.997e-21 8.010e-21 -20.097 -20.096 0.001 (0) + [14C]O[18O] 5.977e-21 5.987e-21 -20.224 -20.223 0.001 (0) + [14C]O3-2 4.102e-21 2.874e-21 -20.387 -20.542 -0.155 (0) + CaH[14C]O2[18O]+ 2.910e-22 2.670e-22 -21.536 -21.574 -0.037 (0) + CaH[14C][18O]O2+ 2.910e-22 2.670e-22 -21.536 -21.574 -0.037 (0) + CaH[14C]O[18O]O+ 2.910e-22 2.670e-22 -21.536 -21.574 -0.037 (0) + Ca[14C]O2[18O] 4.787e-23 4.794e-23 -22.320 -22.319 0.001 (0) + H[14C]O[18O]2- 2.750e-23 2.516e-23 -22.561 -22.599 -0.039 (0) + H[14C][18O]2O- 2.750e-23 2.516e-23 -22.561 -22.599 -0.039 (0) + H[14C][18O]O[18O]- 2.750e-23 2.516e-23 -22.561 -22.599 -0.039 (0) + [14C]O2[18O]-2 2.455e-23 1.720e-23 -22.610 -22.764 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -69.396 -69.395 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.397 -72.397 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -15.87 -18.73 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.74 -23.24 -1.50 [14C][18O]2 + [14C]H4(g) -28.76 -31.62 -2.86 [14C]H4 + [14C]O2(g) -16.37 -17.84 -1.47 [14C]O2 + [14C]O[18O](g) -18.75 -20.54 -1.79 [14C]O[18O] + [18O]2(g) -70.11 -72.40 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.90 -14.75 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.05 -9.35 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.84 -6.65 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.74 -12.05 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -13.92 -16.78 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.54 -12.69 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -64.10 -67.00 -2.89 O2 + O[18O](g) -66.80 -69.70 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 88. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 87. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 6.68e-19 6.68e-19 1.34e-15 + Ca[14C]O2[18O](s) 4.11e-21 4.11e-21 8.22e-18 + Ca[14C]O[18O]2(s) 8.44e-24 8.44e-24 1.69e-20 + Ca[14C][18O]3(s) 5.77e-27 4.77e-27 1.15e-23 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.985 permil + R(13C) 1.11644e-02 -1.4124 permil + R(14C) 1.34902e-15 0.11472 pmc + R(18O) H2O(l) 1.99520e-03 -4.9865 permil + R(18O) OH- 1.92123e-03 -41.874 permil + R(18O) H3O+ 2.04134e-03 18.021 permil + R(13C) CO2(aq) 1.10845e-02 -8.5589 permil + R(14C) CO2(aq) 1.32977e-15 0.11309 pmc + R(18O) CO2(aq) 2.07917e-03 36.888 permil + R(18O) HCO3- 1.99520e-03 -4.9865 permil + R(13C) HCO3- 1.11809e-02 0.066516 permil + R(14C) HCO3- 1.35301e-15 0.11506 pmc + R(18O) CO3-2 1.99520e-03 -4.9865 permil + R(13C) CO3-2 1.11649e-02 -1.3687 permil + R(14C) CO3-2 1.34913e-15 0.11473 pmc + R(13C) CH4(aq) 1.10845e-02 -8.5589 permil + R(14C) CH4(aq) 1.32977e-15 0.11309 pmc + R(18O) Calcite 2.05264e-03 23.66 permil + R(13C) Calcite 1.12031e-02 2.0473 permil + R(14C) Calcite 1.35837e-15 0.11552 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6233e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -2.9976e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 9.5479e-12 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.520e-05 6.501e-05 + [14C] 7.878e-18 7.855e-18 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.201 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.560e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 32 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 1.258e-17 + CH4 1.258e-17 1.260e-17 -16.900 -16.900 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 3.781e-13 + H2 1.891e-13 1.894e-13 -12.723 -12.723 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.937 -66.936 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.336 -69.335 0.001 (0) +[13C](-4) 1.394e-19 + [13C]H4 1.394e-19 1.396e-19 -18.856 -18.855 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 1.672e-32 + [14C]H4 1.672e-32 1.675e-32 -31.777 -31.776 0.001 (0) +[14C](4) 7.878e-18 + H[14C]O3- 6.364e-18 5.822e-18 -17.196 -17.235 -0.039 (0) + [14C]O2 1.324e-18 1.326e-18 -17.878 -17.877 0.001 (0) + CaH[14C]O3+ 1.344e-19 1.233e-19 -18.872 -18.909 -0.037 (0) + H[14C][18O]O2- 1.270e-20 1.162e-20 -19.896 -19.935 -0.039 (0) + H[14C]O[18O]O- 1.270e-20 1.162e-20 -19.896 -19.935 -0.039 (0) + H[14C]O2[18O]- 1.270e-20 1.162e-20 -19.896 -19.935 -0.039 (0) + Ca[14C]O3 7.367e-21 7.379e-21 -20.133 -20.132 0.001 (0) + [14C]O[18O] 5.506e-21 5.515e-21 -20.259 -20.258 0.001 (0) + [14C]O3-2 3.779e-21 2.647e-21 -20.423 -20.577 -0.155 (0) + CaH[14C]O2[18O]+ 2.681e-22 2.460e-22 -21.572 -21.609 -0.037 (0) + CaH[14C][18O]O2+ 2.681e-22 2.460e-22 -21.572 -21.609 -0.037 (0) + CaH[14C]O[18O]O+ 2.681e-22 2.460e-22 -21.572 -21.609 -0.037 (0) + Ca[14C]O2[18O] 4.410e-23 4.417e-23 -22.356 -22.355 0.001 (0) + H[14C][18O]2O- 2.533e-23 2.318e-23 -22.596 -22.635 -0.039 (0) + H[14C][18O]O[18O]- 2.533e-23 2.318e-23 -22.596 -22.635 -0.039 (0) + H[14C]O[18O]2- 2.533e-23 2.318e-23 -22.596 -22.635 -0.039 (0) + [14C]O2[18O]-2 2.262e-23 1.585e-23 -22.646 -22.800 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -69.336 -69.335 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.337 -72.336 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -15.99 -18.85 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.77 -23.28 -1.50 [14C][18O]2 + [14C]H4(g) -28.92 -31.78 -2.86 [14C]H4 + [14C]O2(g) -16.41 -17.88 -1.47 [14C]O2 + [14C]O[18O](g) -18.79 -20.58 -1.79 [14C]O[18O] + [18O]2(g) -70.05 -72.34 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.94 -14.78 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.09 -9.38 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.87 -6.68 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.77 -12.08 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.04 -16.90 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.57 -12.72 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -64.04 -66.94 -2.89 O2 + O[18O](g) -66.74 -69.64 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 89. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 88. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 6.15e-19 6.15e-19 1.23e-15 + Ca[14C]O2[18O](s) 3.79e-21 3.79e-21 7.57e-18 + Ca[14C]O[18O]2(s) 7.77e-24 7.77e-24 1.55e-20 + Ca[14C][18O]3(s) 5.32e-27 4.32e-27 1.06e-23 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9848 permil + R(13C) 1.11644e-02 -1.4105 permil + R(14C) 1.24276e-15 0.10569 pmc + R(18O) H2O(l) 1.99520e-03 -4.9864 permil + R(18O) OH- 1.92123e-03 -41.874 permil + R(18O) H3O+ 2.04134e-03 18.022 permil + R(13C) CO2(aq) 1.10845e-02 -8.557 permil + R(14C) CO2(aq) 1.22502e-15 0.10418 pmc + R(18O) CO2(aq) 2.07917e-03 36.888 permil + R(18O) HCO3- 1.99520e-03 -4.9864 permil + R(13C) HCO3- 1.11810e-02 0.068444 permil + R(14C) HCO3- 1.24643e-15 0.106 pmc + R(18O) CO3-2 1.99520e-03 -4.9864 permil + R(13C) CO3-2 1.11649e-02 -1.3667 permil + R(14C) CO3-2 1.24285e-15 0.10569 pmc + R(13C) CH4(aq) 1.10845e-02 -8.557 permil + R(14C) CH4(aq) 1.22502e-15 0.10418 pmc + R(18O) Calcite 2.05264e-03 23.66 permil + R(13C) Calcite 1.12031e-02 2.0492 permil + R(14C) Calcite 1.25137e-15 0.10642 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5846e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 6.2172e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 3.7748e-12 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.520e-05 6.501e-05 + [14C] 7.257e-18 7.236e-18 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.198 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.560e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 29 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 1.185e-17 + CH4 1.185e-17 1.187e-17 -16.926 -16.926 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 3.725e-13 + H2 1.863e-13 1.866e-13 -12.730 -12.729 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.924 -66.923 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.323 -69.322 0.001 (0) +[13C](-4) 1.313e-19 + [13C]H4 1.313e-19 1.315e-19 -18.882 -18.881 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 1.451e-32 + [14C]H4 1.451e-32 1.454e-32 -31.838 -31.838 0.001 (0) +[14C](4) 7.257e-18 + H[14C]O3- 5.862e-18 5.363e-18 -17.232 -17.271 -0.039 (0) + [14C]O2 1.220e-18 1.222e-18 -17.914 -17.913 0.001 (0) + CaH[14C]O3+ 1.238e-19 1.136e-19 -18.907 -18.945 -0.037 (0) + H[14C][18O]O2- 1.170e-20 1.070e-20 -19.932 -19.971 -0.039 (0) + H[14C]O[18O]O- 1.170e-20 1.070e-20 -19.932 -19.971 -0.039 (0) + H[14C]O2[18O]- 1.170e-20 1.070e-20 -19.932 -19.971 -0.039 (0) + Ca[14C]O3 6.787e-21 6.798e-21 -20.168 -20.168 0.001 (0) + [14C]O[18O] 5.073e-21 5.081e-21 -20.295 -20.294 0.001 (0) + [14C]O3-2 3.481e-21 2.439e-21 -20.458 -20.613 -0.155 (0) + CaH[14C]O2[18O]+ 2.470e-22 2.266e-22 -21.607 -21.645 -0.037 (0) + CaH[14C][18O]O2+ 2.470e-22 2.266e-22 -21.607 -21.645 -0.037 (0) + CaH[14C]O[18O]O+ 2.470e-22 2.266e-22 -21.607 -21.645 -0.037 (0) + Ca[14C]O2[18O] 4.062e-23 4.069e-23 -22.391 -22.391 0.001 (0) + H[14C][18O]O[18O]- 2.334e-23 2.135e-23 -22.632 -22.671 -0.039 (0) + H[14C]O[18O]2- 2.334e-23 2.135e-23 -22.632 -22.671 -0.039 (0) + H[14C][18O]2O- 2.334e-23 2.135e-23 -22.632 -22.671 -0.039 (0) + [14C]O2[18O]-2 2.084e-23 1.460e-23 -22.681 -22.836 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -69.323 -69.322 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.324 -72.323 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.02 -18.88 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.81 -23.31 -1.50 [14C][18O]2 + [14C]H4(g) -28.98 -31.84 -2.86 [14C]H4 + [14C]O2(g) -16.44 -17.91 -1.47 [14C]O2 + [14C]O[18O](g) -18.83 -20.61 -1.79 [14C]O[18O] + [18O]2(g) -70.03 -72.32 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.97 -14.82 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.12 -9.42 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.91 -6.72 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.81 -12.12 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.07 -16.93 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.58 -12.73 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -64.03 -66.92 -2.89 O2 + O[18O](g) -66.73 -69.62 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 90. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 89. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 5.67e-19 5.67e-19 1.13e-15 + Ca[14C]O2[18O](s) 3.49e-21 3.49e-21 6.98e-18 + Ca[14C]O[18O]2(s) 7.16e-24 7.16e-24 1.43e-20 + Ca[14C][18O]3(s) 4.90e-27 3.90e-27 9.80e-24 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9847 permil + R(13C) 1.11645e-02 -1.4087 permil + R(14C) 1.14486e-15 0.097362 pmc + R(18O) H2O(l) 1.99520e-03 -4.9862 permil + R(18O) OH- 1.92123e-03 -41.874 permil + R(18O) H3O+ 2.04134e-03 18.022 permil + R(13C) CO2(aq) 1.10846e-02 -8.5552 permil + R(14C) CO2(aq) 1.12852e-15 0.095972 pmc + R(18O) CO2(aq) 2.07917e-03 36.888 permil + R(18O) HCO3- 1.99520e-03 -4.9862 permil + R(13C) HCO3- 1.11810e-02 0.07022 permil + R(14C) HCO3- 1.14824e-15 0.097649 pmc + R(18O) CO3-2 1.99520e-03 -4.9862 permil + R(13C) CO3-2 1.11649e-02 -1.365 permil + R(14C) CO3-2 1.14495e-15 0.097369 pmc + R(13C) CH4(aq) 1.10846e-02 -8.5552 permil + R(14C) CH4(aq) 1.12852e-15 0.095972 pmc + R(18O) Calcite 2.05264e-03 23.66 permil + R(13C) Calcite 1.12031e-02 2.051 permil + R(14C) Calcite 1.15280e-15 0.098036 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6668e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.0214e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.2434e-11 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.520e-05 6.501e-05 + [14C] 6.686e-18 6.666e-18 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.209 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.560e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 19 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 1.433e-17 + CH4 1.433e-17 1.436e-17 -16.844 -16.843 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 3.907e-13 + H2 1.954e-13 1.957e-13 -12.709 -12.708 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.966 -66.965 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.365 -69.364 0.001 (0) +[13C](-4) 1.589e-19 + [13C]H4 1.589e-19 1.591e-19 -18.799 -18.798 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 1.618e-32 + [14C]H4 1.618e-32 1.620e-32 -31.791 -31.790 0.001 (0) +[14C](4) 6.686e-18 + H[14C]O3- 5.401e-18 4.941e-18 -17.268 -17.306 -0.039 (0) + [14C]O2 1.124e-18 1.126e-18 -17.949 -17.949 0.001 (0) + CaH[14C]O3+ 1.140e-19 1.046e-19 -18.943 -18.980 -0.037 (0) + H[14C][18O]O2- 1.078e-20 9.858e-21 -19.968 -20.006 -0.039 (0) + H[14C]O[18O]O- 1.078e-20 9.858e-21 -19.968 -20.006 -0.039 (0) + H[14C]O2[18O]- 1.078e-20 9.858e-21 -19.968 -20.006 -0.039 (0) + Ca[14C]O3 6.252e-21 6.262e-21 -20.204 -20.203 0.001 (0) + [14C]O[18O] 4.673e-21 4.681e-21 -20.330 -20.330 0.001 (0) + [14C]O3-2 3.207e-21 2.247e-21 -20.494 -20.648 -0.155 (0) + CaH[14C]O2[18O]+ 2.275e-22 2.087e-22 -21.643 -21.680 -0.037 (0) + CaH[14C][18O]O2+ 2.275e-22 2.087e-22 -21.643 -21.680 -0.037 (0) + CaH[14C]O[18O]O+ 2.275e-22 2.087e-22 -21.643 -21.680 -0.037 (0) + Ca[14C]O2[18O] 3.742e-23 3.748e-23 -22.427 -22.426 0.001 (0) + H[14C]O[18O]2- 2.150e-23 1.967e-23 -22.668 -22.706 -0.039 (0) + H[14C][18O]2O- 2.150e-23 1.967e-23 -22.668 -22.706 -0.039 (0) + H[14C][18O]O[18O]- 2.150e-23 1.967e-23 -22.668 -22.706 -0.039 (0) + [14C]O2[18O]-2 1.920e-23 1.345e-23 -22.717 -22.871 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -69.365 -69.364 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.366 -72.365 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -15.94 -18.80 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.85 -23.35 -1.50 [14C][18O]2 + [14C]H4(g) -28.93 -31.79 -2.86 [14C]H4 + [14C]O2(g) -16.48 -17.95 -1.47 [14C]O2 + [14C]O[18O](g) -18.86 -20.65 -1.79 [14C]O[18O] + [18O]2(g) -70.07 -72.36 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -23.01 -14.85 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.16 -9.45 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.95 -6.75 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.84 -12.15 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -13.98 -16.84 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.56 -12.71 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -64.07 -66.96 -2.89 O2 + O[18O](g) -66.77 -69.66 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 91. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 90. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 5.22e-19 5.22e-19 1.04e-15 + Ca[14C]O2[18O](s) 3.21e-21 3.21e-21 6.43e-18 + Ca[14C]O[18O]2(s) 6.60e-24 6.60e-24 1.32e-20 + Ca[14C][18O]3(s) 4.51e-27 3.51e-27 9.03e-24 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9846 permil + R(13C) 1.11645e-02 -1.4071 permil + R(14C) 1.05468e-15 0.089692 pmc + R(18O) H2O(l) 1.99520e-03 -4.9861 permil + R(18O) OH- 1.92124e-03 -41.874 permil + R(18O) H3O+ 2.04134e-03 18.022 permil + R(13C) CO2(aq) 1.10846e-02 -8.5536 permil + R(14C) CO2(aq) 1.03963e-15 0.088412 pmc + R(18O) CO2(aq) 2.07917e-03 36.888 permil + R(18O) HCO3- 1.99520e-03 -4.9861 permil + R(13C) HCO3- 1.11810e-02 0.071857 permil + R(14C) HCO3- 1.05779e-15 0.089957 pmc + R(18O) CO3-2 1.99520e-03 -4.9861 permil + R(13C) CO3-2 1.11650e-02 -1.3633 permil + R(14C) CO3-2 1.05476e-15 0.089699 pmc + R(13C) CH4(aq) 1.10846e-02 -8.5536 permil + R(14C) CH4(aq) 1.03963e-15 0.088412 pmc + R(18O) Calcite 2.05264e-03 23.66 permil + R(13C) Calcite 1.12031e-02 2.0527 permil + R(14C) Calcite 1.06199e-15 0.090314 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7222e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 5.3291e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 5.5511e-12 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.520e-05 6.501e-05 + [14C] 6.159e-18 6.141e-18 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.167 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.561e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 38 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 6.616e-18 + CH4 6.616e-18 6.627e-18 -17.179 -17.179 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 3.220e-13 + H2 1.610e-13 1.613e-13 -12.793 -12.792 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.798 -66.797 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.197 -69.196 0.001 (0) +[13C](-4) 7.334e-20 + [13C]H4 7.334e-20 7.346e-20 -19.135 -19.134 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 6.878e-33 + [14C]H4 6.878e-33 6.889e-33 -32.163 -32.162 0.001 (0) +[14C](4) 6.159e-18 + H[14C]O3- 4.975e-18 4.552e-18 -17.303 -17.342 -0.039 (0) + [14C]O2 1.035e-18 1.037e-18 -17.985 -17.984 0.001 (0) + CaH[14C]O3+ 1.051e-19 9.638e-20 -18.979 -19.016 -0.037 (0) + H[14C][18O]O2- 9.927e-21 9.082e-21 -20.003 -20.042 -0.039 (0) + H[14C]O[18O]O- 9.927e-21 9.082e-21 -20.003 -20.042 -0.039 (0) + H[14C]O2[18O]- 9.927e-21 9.082e-21 -20.003 -20.042 -0.039 (0) + Ca[14C]O3 5.759e-21 5.769e-21 -20.240 -20.239 0.001 (0) + [14C]O[18O] 4.305e-21 4.312e-21 -20.366 -20.365 0.001 (0) + [14C]O3-2 2.955e-21 2.070e-21 -20.530 -20.684 -0.155 (0) + CaH[14C]O2[18O]+ 2.096e-22 1.923e-22 -21.679 -21.716 -0.037 (0) + CaH[14C][18O]O2+ 2.096e-22 1.923e-22 -21.679 -21.716 -0.037 (0) + CaH[14C]O[18O]O+ 2.096e-22 1.923e-22 -21.679 -21.716 -0.037 (0) + Ca[14C]O2[18O] 3.447e-23 3.453e-23 -22.463 -22.462 0.001 (0) + H[14C][18O]2O- 1.981e-23 1.812e-23 -22.703 -22.742 -0.039 (0) + H[14C][18O]O[18O]- 1.981e-23 1.812e-23 -22.703 -22.742 -0.039 (0) + H[14C]O[18O]2- 1.981e-23 1.812e-23 -22.703 -22.742 -0.039 (0) + [14C]O2[18O]-2 1.768e-23 1.239e-23 -22.752 -22.907 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -69.197 -69.196 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.198 -72.197 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.27 -19.13 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.88 -23.38 -1.50 [14C][18O]2 + [14C]H4(g) -29.30 -32.16 -2.86 [14C]H4 + [14C]O2(g) -16.52 -17.98 -1.47 [14C]O2 + [14C]O[18O](g) -18.90 -20.68 -1.79 [14C]O[18O] + [18O]2(g) -69.91 -72.20 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -23.04 -14.89 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.19 -9.49 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.98 -6.79 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.88 -12.19 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.32 -17.18 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.64 -12.79 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.90 -66.80 -2.89 O2 + O[18O](g) -66.60 -69.50 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 92. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 91. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 4.81e-19 4.81e-19 9.62e-16 + Ca[14C]O2[18O](s) 2.96e-21 2.96e-21 5.92e-18 + Ca[14C]O[18O]2(s) 6.08e-24 6.08e-24 1.22e-20 + Ca[14C][18O]3(s) 4.16e-27 3.16e-27 8.32e-24 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-03 -4.9844 permil + R(13C) 1.11645e-02 -1.4056 permil + R(14C) 9.71599e-16 0.082627 pmc + R(18O) H2O(l) 1.99520e-03 -4.986 permil + R(18O) OH- 1.92124e-03 -41.873 permil + R(18O) H3O+ 2.04134e-03 18.022 permil + R(13C) CO2(aq) 1.10846e-02 -8.5521 permil + R(14C) CO2(aq) 9.57732e-16 0.081448 pmc + R(18O) CO2(aq) 2.07917e-03 36.888 permil + R(18O) HCO3- 1.99520e-03 -4.986 permil + R(13C) HCO3- 1.11810e-02 0.073366 permil + R(14C) HCO3- 9.74469e-16 0.082871 pmc + R(18O) CO3-2 1.99520e-03 -4.986 permil + R(13C) CO3-2 1.11650e-02 -1.3618 permil + R(14C) CO3-2 9.71674e-16 0.082633 pmc + R(13C) CH4(aq) 1.10846e-02 -8.5521 permil + R(14C) CH4(aq) 9.57732e-16 0.081448 pmc + R(18O) Calcite 2.05264e-03 23.661 permil + R(13C) Calcite 1.12032e-02 2.0542 permil + R(14C) Calcite 9.78333e-16 0.0832 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6019e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -5.3291e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.1324e-11 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.520e-05 6.501e-05 + [14C] 5.674e-18 5.657e-18 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.195 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.561e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 23 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 1.120e-17 + CH4 1.120e-17 1.122e-17 -16.951 -16.950 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 3.674e-13 + H2 1.837e-13 1.840e-13 -12.736 -12.735 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.912 -66.911 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.311 -69.310 0.001 (0) +[13C](-4) 1.242e-19 + [13C]H4 1.242e-19 1.244e-19 -18.906 -18.905 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 1.073e-32 + [14C]H4 1.073e-32 1.075e-32 -31.969 -31.969 0.001 (0) +[14C](4) 5.674e-18 + H[14C]O3- 4.583e-18 4.193e-18 -17.339 -17.377 -0.039 (0) + [14C]O2 9.537e-19 9.553e-19 -18.021 -18.020 0.001 (0) + CaH[14C]O3+ 9.679e-20 8.878e-20 -19.014 -19.052 -0.037 (0) + H[14C][18O]O2- 9.145e-21 8.366e-21 -20.039 -20.077 -0.039 (0) + H[14C]O[18O]O- 9.145e-21 8.366e-21 -20.039 -20.077 -0.039 (0) + H[14C]O2[18O]- 9.145e-21 8.366e-21 -20.039 -20.077 -0.039 (0) + Ca[14C]O3 5.306e-21 5.315e-21 -20.275 -20.275 0.001 (0) + [14C]O[18O] 3.966e-21 3.972e-21 -20.402 -20.401 0.001 (0) + [14C]O3-2 2.722e-21 1.907e-21 -20.565 -20.720 -0.155 (0) + CaH[14C]O2[18O]+ 1.931e-22 1.771e-22 -21.714 -21.752 -0.037 (0) + CaH[14C][18O]O2+ 1.931e-22 1.771e-22 -21.714 -21.752 -0.037 (0) + CaH[14C]O[18O]O+ 1.931e-22 1.771e-22 -21.714 -21.752 -0.037 (0) + Ca[14C]O2[18O] 3.176e-23 3.181e-23 -22.498 -22.497 0.001 (0) + H[14C][18O]O[18O]- 1.825e-23 1.669e-23 -22.739 -22.777 -0.039 (0) + H[14C]O[18O]2- 1.825e-23 1.669e-23 -22.739 -22.777 -0.039 (0) + H[14C][18O]2O- 1.825e-23 1.669e-23 -22.739 -22.777 -0.039 (0) + [14C]O2[18O]-2 1.629e-23 1.141e-23 -22.788 -22.943 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -69.311 -69.310 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.312 -72.311 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.05 -18.91 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.92 -23.42 -1.50 [14C][18O]2 + [14C]H4(g) -29.11 -31.97 -2.86 [14C]H4 + [14C]O2(g) -16.55 -18.02 -1.47 [14C]O2 + [14C]O[18O](g) -18.93 -20.72 -1.79 [14C]O[18O] + [18O]2(g) -70.02 -72.31 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -23.08 -14.93 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.23 -9.53 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.02 -6.83 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.92 -12.23 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.09 -16.95 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.59 -12.74 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -64.02 -66.91 -2.89 O2 + O[18O](g) -66.72 -69.61 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 93. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 92. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 4.43e-19 4.43e-19 8.86e-16 + Ca[14C]O2[18O](s) 2.73e-21 2.73e-21 5.45e-18 + Ca[14C]O[18O]2(s) 5.60e-24 5.60e-24 1.12e-20 + Ca[14C][18O]3(s) 3.83e-27 2.83e-27 7.66e-24 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-03 -4.9843 permil + R(13C) 1.11645e-02 -1.4042 permil + R(14C) 8.95064e-16 0.076118 pmc + R(18O) H2O(l) 1.99520e-03 -4.9858 permil + R(18O) OH- 1.92124e-03 -41.873 permil + R(18O) H3O+ 2.04134e-03 18.022 permil + R(13C) CO2(aq) 1.10846e-02 -8.5507 permil + R(14C) CO2(aq) 8.82290e-16 0.075032 pmc + R(18O) CO2(aq) 2.07917e-03 36.888 permil + R(18O) HCO3- 1.99520e-03 -4.9858 permil + R(13C) HCO3- 1.11810e-02 0.074756 permil + R(14C) HCO3- 8.97708e-16 0.076343 pmc + R(18O) CO3-2 1.99520e-03 -4.9858 permil + R(13C) CO3-2 1.11650e-02 -1.3604 permil + R(14C) CO3-2 8.95133e-16 0.076124 pmc + R(13C) CH4(aq) 1.10846e-02 -8.5507 permil + R(14C) CH4(aq) 8.82290e-16 0.075032 pmc + R(18O) Calcite 2.05264e-03 23.661 permil + R(13C) Calcite 1.12032e-02 2.0556 permil + R(14C) Calcite 9.01268e-16 0.076646 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.582e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 1.3545e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 5.3291e-12 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.520e-05 6.501e-05 + [14C] 5.227e-18 5.212e-18 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.191 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.561e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 20 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 1.037e-17 + CH4 1.037e-17 1.039e-17 -16.984 -16.983 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 3.603e-13 + H2 1.802e-13 1.805e-13 -12.744 -12.744 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.895 -66.895 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.294 -69.294 0.001 (0) +[13C](-4) 1.150e-19 + [13C]H4 1.150e-19 1.151e-19 -18.939 -18.939 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 9.150e-33 + [14C]H4 9.150e-33 9.165e-33 -32.039 -32.038 0.001 (0) +[14C](4) 5.227e-18 + H[14C]O3- 4.222e-18 3.863e-18 -17.374 -17.413 -0.039 (0) + [14C]O2 8.786e-19 8.800e-19 -18.056 -18.056 0.001 (0) + CaH[14C]O3+ 8.916e-20 8.179e-20 -19.050 -19.087 -0.037 (0) + H[14C][18O]O2- 8.424e-21 7.707e-21 -20.074 -20.113 -0.039 (0) + H[14C]O[18O]O- 8.424e-21 7.707e-21 -20.074 -20.113 -0.039 (0) + H[14C]O2[18O]- 8.424e-21 7.707e-21 -20.074 -20.113 -0.039 (0) + Ca[14C]O3 4.888e-21 4.896e-21 -20.311 -20.310 0.001 (0) + [14C]O[18O] 3.653e-21 3.659e-21 -20.437 -20.437 0.001 (0) + [14C]O3-2 2.507e-21 1.757e-21 -20.601 -20.755 -0.155 (0) + CaH[14C]O2[18O]+ 1.779e-22 1.632e-22 -21.750 -21.787 -0.037 (0) + CaH[14C][18O]O2+ 1.779e-22 1.632e-22 -21.750 -21.787 -0.037 (0) + CaH[14C]O[18O]O+ 1.779e-22 1.632e-22 -21.750 -21.787 -0.037 (0) + Ca[14C]O2[18O] 2.926e-23 2.930e-23 -22.534 -22.533 0.001 (0) + H[14C]O[18O]2- 1.681e-23 1.538e-23 -22.774 -22.813 -0.039 (0) + H[14C][18O]2O- 1.681e-23 1.538e-23 -22.774 -22.813 -0.039 (0) + H[14C][18O]O[18O]- 1.681e-23 1.538e-23 -22.774 -22.813 -0.039 (0) + [14C]O2[18O]-2 1.501e-23 1.051e-23 -22.824 -22.978 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -69.294 -69.294 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.295 -72.295 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.08 -18.94 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.95 -23.46 -1.50 [14C][18O]2 + [14C]H4(g) -29.18 -32.04 -2.86 [14C]H4 + [14C]O2(g) -16.59 -18.06 -1.47 [14C]O2 + [14C]O[18O](g) -18.97 -20.76 -1.79 [14C]O[18O] + [18O]2(g) -70.00 -72.29 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -23.12 -14.96 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.26 -9.56 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.05 -6.86 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.95 -12.26 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.12 -16.98 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.59 -12.74 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -64.00 -66.89 -2.89 O2 + O[18O](g) -66.70 -69.59 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 94. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 93. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 4.08e-19 4.08e-19 8.16e-16 + Ca[14C]O2[18O](s) 2.51e-21 2.51e-21 5.03e-18 + Ca[14C]O[18O]2(s) 5.16e-24 5.16e-24 1.03e-20 + Ca[14C][18O]3(s) 3.53e-27 2.53e-27 7.06e-24 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-03 -4.9842 permil + R(13C) 1.11645e-02 -1.4029 permil + R(14C) 8.24558e-16 0.070122 pmc + R(18O) H2O(l) 1.99520e-03 -4.9857 permil + R(18O) OH- 1.92124e-03 -41.873 permil + R(18O) H3O+ 2.04134e-03 18.022 permil + R(13C) CO2(aq) 1.10846e-02 -8.5495 permil + R(14C) CO2(aq) 8.12790e-16 0.069121 pmc + R(18O) CO2(aq) 2.07917e-03 36.889 permil + R(18O) HCO3- 1.99520e-03 -4.9857 permil + R(13C) HCO3- 1.11811e-02 0.076037 permil + R(14C) HCO3- 8.26993e-16 0.070329 pmc + R(18O) CO3-2 1.99520e-03 -4.9857 permil + R(13C) CO3-2 1.11650e-02 -1.3592 permil + R(14C) CO3-2 8.24622e-16 0.070128 pmc + R(13C) CH4(aq) 1.10846e-02 -8.5495 permil + R(14C) CH4(aq) 8.12790e-16 0.069121 pmc + R(18O) Calcite 2.05264e-03 23.661 permil + R(13C) Calcite 1.12032e-02 2.0568 permil + R(14C) Calcite 8.30273e-16 0.070608 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-13 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7143e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -9.4369e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -5.107e-12 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.520e-05 6.501e-05 + [14C] 4.815e-18 4.801e-18 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.205 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.560e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 34 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 1.350e-17 + CH4 1.350e-17 1.352e-17 -16.870 -16.869 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 3.849e-13 + H2 1.924e-13 1.928e-13 -12.716 -12.715 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.953 -66.952 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.352 -69.351 0.001 (0) +[13C](-4) 1.496e-19 + [13C]H4 1.496e-19 1.499e-19 -18.825 -18.824 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 1.097e-32 + [14C]H4 1.097e-32 1.099e-32 -31.960 -31.959 0.001 (0) +[14C](4) 4.815e-18 + H[14C]O3- 3.890e-18 3.559e-18 -17.410 -17.449 -0.039 (0) + [14C]O2 8.094e-19 8.107e-19 -18.092 -18.091 0.001 (0) + CaH[14C]O3+ 8.214e-20 7.535e-20 -19.085 -19.123 -0.037 (0) + H[14C][18O]O2- 7.761e-21 7.100e-21 -20.110 -20.149 -0.039 (0) + H[14C]O[18O]O- 7.761e-21 7.100e-21 -20.110 -20.149 -0.039 (0) + H[14C]O2[18O]- 7.761e-21 7.100e-21 -20.110 -20.149 -0.039 (0) + Ca[14C]O3 4.503e-21 4.510e-21 -20.347 -20.346 0.001 (0) + [14C]O[18O] 3.366e-21 3.371e-21 -20.473 -20.472 0.001 (0) + [14C]O3-2 2.310e-21 1.618e-21 -20.636 -20.791 -0.155 (0) + CaH[14C]O2[18O]+ 1.639e-22 1.503e-22 -21.785 -21.823 -0.037 (0) + CaH[14C][18O]O2+ 1.639e-22 1.503e-22 -21.785 -21.823 -0.037 (0) + CaH[14C]O[18O]O+ 1.639e-22 1.503e-22 -21.785 -21.823 -0.037 (0) + Ca[14C]O2[18O] 2.695e-23 2.700e-23 -22.569 -22.569 0.001 (0) + H[14C][18O]2O- 1.548e-23 1.417e-23 -22.810 -22.849 -0.039 (0) + H[14C][18O]O[18O]- 1.548e-23 1.417e-23 -22.810 -22.849 -0.039 (0) + H[14C]O[18O]2- 1.548e-23 1.417e-23 -22.810 -22.849 -0.039 (0) + [14C]O2[18O]-2 1.383e-23 9.686e-24 -22.859 -23.014 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -69.352 -69.351 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.353 -72.352 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -15.96 -18.82 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.99 -23.49 -1.50 [14C][18O]2 + [14C]H4(g) -29.10 -31.96 -2.86 [14C]H4 + [14C]O2(g) -16.62 -18.09 -1.47 [14C]O2 + [14C]O[18O](g) -19.00 -20.79 -1.79 [14C]O[18O] + [18O]2(g) -70.06 -72.35 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -23.15 -15.00 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.30 -9.60 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.09 -6.90 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.99 -12.30 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.01 -16.87 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.56 -12.71 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -64.06 -66.95 -2.89 O2 + O[18O](g) -66.76 -69.65 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 95. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 94. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 3.76e-19 3.76e-19 7.52e-16 + Ca[14C]O2[18O](s) 2.31e-21 2.31e-21 4.63e-18 + Ca[14C]O[18O]2(s) 4.75e-24 4.75e-24 9.50e-21 + Ca[14C][18O]3(s) 3.25e-27 2.25e-27 6.50e-24 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-03 -4.984 permil + R(13C) 1.11645e-02 -1.4017 permil + R(14C) 7.59606e-16 0.064598 pmc + R(18O) H2O(l) 1.99520e-03 -4.9855 permil + R(18O) OH- 1.92124e-03 -41.873 permil + R(18O) H3O+ 2.04134e-03 18.022 permil + R(13C) CO2(aq) 1.10846e-02 -8.5483 permil + R(14C) CO2(aq) 7.48764e-16 0.063677 pmc + R(18O) CO2(aq) 2.07917e-03 36.889 permil + R(18O) HCO3- 1.99520e-03 -4.9855 permil + R(13C) HCO3- 1.11811e-02 0.077217 permil + R(14C) HCO3- 7.61849e-16 0.064789 pmc + R(18O) CO3-2 1.99520e-03 -4.9855 permil + R(13C) CO3-2 1.11650e-02 -1.358 permil + R(14C) CO3-2 7.59664e-16 0.064603 pmc + R(13C) CH4(aq) 1.10846e-02 -8.5483 permil + R(14C) CH4(aq) 7.48764e-16 0.063677 pmc + R(18O) Calcite 2.05264e-03 23.661 permil + R(13C) Calcite 1.12032e-02 2.058 permil + R(14C) Calcite 7.64870e-16 0.065046 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7195e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -9.4369e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 4.6629e-12 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.520e-05 6.501e-05 + [14C] 4.436e-18 4.423e-18 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.182 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.560e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 23 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 8.721e-18 + CH4 8.721e-18 8.735e-18 -17.059 -17.059 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 3.451e-13 + H2 1.725e-13 1.728e-13 -12.763 -12.762 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.858 -66.857 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.257 -69.256 0.001 (0) +[13C](-4) 9.667e-20 + [13C]H4 9.667e-20 9.683e-20 -19.015 -19.014 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 6.530e-33 + [14C]H4 6.530e-33 6.541e-33 -32.185 -32.184 0.001 (0) +[14C](4) 4.436e-18 + H[14C]O3- 3.583e-18 3.278e-18 -17.446 -17.484 -0.039 (0) + [14C]O2 7.456e-19 7.468e-19 -18.127 -18.127 0.001 (0) + CaH[14C]O3+ 7.567e-20 6.941e-20 -19.121 -19.159 -0.037 (0) + H[14C][18O]O2- 7.149e-21 6.541e-21 -20.146 -20.184 -0.039 (0) + H[14C]O[18O]O- 7.149e-21 6.541e-21 -20.146 -20.184 -0.039 (0) + H[14C]O2[18O]- 7.149e-21 6.541e-21 -20.146 -20.184 -0.039 (0) + Ca[14C]O3 4.148e-21 4.155e-21 -20.382 -20.381 0.001 (0) + [14C]O[18O] 3.100e-21 3.106e-21 -20.509 -20.508 0.001 (0) + [14C]O3-2 2.128e-21 1.491e-21 -20.672 -20.827 -0.155 (0) + CaH[14C]O2[18O]+ 1.510e-22 1.385e-22 -21.821 -21.859 -0.037 (0) + CaH[14C][18O]O2+ 1.510e-22 1.385e-22 -21.821 -21.859 -0.037 (0) + CaH[14C]O[18O]O+ 1.510e-22 1.385e-22 -21.821 -21.859 -0.037 (0) + Ca[14C]O2[18O] 2.483e-23 2.487e-23 -22.605 -22.604 0.001 (0) + H[14C][18O]O[18O]- 1.426e-23 1.305e-23 -22.846 -22.884 -0.039 (0) + H[14C]O[18O]2- 1.426e-23 1.305e-23 -22.846 -22.884 -0.039 (0) + H[14C][18O]2O- 1.426e-23 1.305e-23 -22.846 -22.884 -0.039 (0) + [14C]O2[18O]-2 1.274e-23 8.923e-24 -22.895 -23.049 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -69.257 -69.256 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.258 -72.257 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.15 -19.01 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -22.02 -23.53 -1.50 [14C][18O]2 + [14C]H4(g) -29.32 -32.18 -2.86 [14C]H4 + [14C]O2(g) -16.66 -18.13 -1.47 [14C]O2 + [14C]O[18O](g) -19.04 -20.83 -1.79 [14C]O[18O] + [18O]2(g) -69.97 -72.26 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -23.19 -15.03 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.33 -9.63 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.12 -6.93 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -20.02 -12.33 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.20 -17.06 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.61 -12.76 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.96 -66.86 -2.89 O2 + O[18O](g) -66.66 -69.56 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 96. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 95. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 3.46e-19 3.46e-19 6.93e-16 + Ca[14C]O2[18O](s) 2.13e-21 2.13e-21 4.26e-18 + Ca[14C]O[18O]2(s) 4.38e-24 4.38e-24 8.75e-21 + Ca[14C][18O]3(s) 2.99e-27 1.99e-27 5.99e-24 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-03 -4.9839 permil + R(13C) 1.11645e-02 -1.4007 permil + R(14C) 6.99770e-16 0.05951 pmc + R(18O) H2O(l) 1.99520e-03 -4.9854 permil + R(18O) OH- 1.92124e-03 -41.873 permil + R(18O) H3O+ 2.04134e-03 18.023 permil + R(13C) CO2(aq) 1.10846e-02 -8.5472 permil + R(14C) CO2(aq) 6.89782e-16 0.058661 pmc + R(18O) CO2(aq) 2.07917e-03 36.889 permil + R(18O) HCO3- 1.99520e-03 -4.9854 permil + R(13C) HCO3- 1.11811e-02 0.078305 permil + R(14C) HCO3- 7.01837e-16 0.059686 pmc + R(18O) CO3-2 1.99520e-03 -4.9854 permil + R(13C) CO3-2 1.11650e-02 -1.3569 permil + R(14C) CO3-2 6.99824e-16 0.059515 pmc + R(13C) CH4(aq) 1.10846e-02 -8.5472 permil + R(14C) CH4(aq) 6.89782e-16 0.058661 pmc + R(18O) Calcite 2.05265e-03 23.661 permil + R(13C) Calcite 1.12032e-02 2.0591 permil + R(14C) Calcite 7.04620e-16 0.059922 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -7.7716e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7285e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 3.9968e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 5.7732e-12 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.520e-05 6.501e-05 + [14C] 4.087e-18 4.075e-18 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.171 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.561e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 30 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 7.125e-18 + CH4 7.125e-18 7.137e-18 -17.147 -17.147 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 3.281e-13 + H2 1.640e-13 1.643e-13 -12.785 -12.784 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.814 -66.813 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.213 -69.212 0.001 (0) +[13C](-4) 7.898e-20 + [13C]H4 7.898e-20 7.911e-20 -19.102 -19.102 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 4.915e-33 + [14C]H4 4.915e-33 4.923e-33 -32.309 -32.308 0.001 (0) +[14C](4) 4.087e-18 + H[14C]O3- 3.301e-18 3.020e-18 -17.481 -17.520 -0.039 (0) + [14C]O2 6.869e-19 6.880e-19 -18.163 -18.162 0.001 (0) + CaH[14C]O3+ 6.971e-20 6.394e-20 -19.157 -19.194 -0.037 (0) + H[14C][18O]O2- 6.586e-21 6.026e-21 -20.181 -20.220 -0.039 (0) + H[14C]O[18O]O- 6.586e-21 6.026e-21 -20.181 -20.220 -0.039 (0) + H[14C]O2[18O]- 6.586e-21 6.026e-21 -20.181 -20.220 -0.039 (0) + Ca[14C]O3 3.821e-21 3.828e-21 -20.418 -20.417 0.001 (0) + [14C]O[18O] 2.856e-21 2.861e-21 -20.544 -20.543 0.001 (0) + [14C]O3-2 1.960e-21 1.373e-21 -20.708 -20.862 -0.155 (0) + CaH[14C]O2[18O]+ 1.391e-22 1.276e-22 -21.857 -21.894 -0.037 (0) + CaH[14C][18O]O2+ 1.391e-22 1.276e-22 -21.857 -21.894 -0.037 (0) + CaH[14C]O[18O]O+ 1.391e-22 1.276e-22 -21.857 -21.894 -0.037 (0) + Ca[14C]O2[18O] 2.287e-23 2.291e-23 -22.641 -22.640 0.001 (0) + H[14C]O[18O]2- 1.314e-23 1.202e-23 -22.881 -22.920 -0.039 (0) + H[14C][18O]2O- 1.314e-23 1.202e-23 -22.881 -22.920 -0.039 (0) + H[14C][18O]O[18O]- 1.314e-23 1.202e-23 -22.881 -22.920 -0.039 (0) + [14C]O2[18O]-2 1.173e-23 8.220e-24 -22.931 -23.085 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -69.213 -69.212 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.214 -72.213 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.24 -19.10 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -22.06 -23.56 -1.50 [14C][18O]2 + [14C]H4(g) -29.45 -32.31 -2.86 [14C]H4 + [14C]O2(g) -16.69 -18.16 -1.47 [14C]O2 + [14C]O[18O](g) -19.08 -20.86 -1.79 [14C]O[18O] + [18O]2(g) -69.92 -72.21 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -23.22 -15.07 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.37 -9.67 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.16 -6.97 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -20.06 -12.37 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.29 -17.15 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.63 -12.78 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.92 -66.81 -2.89 O2 + O[18O](g) -66.62 -69.51 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 97. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 96. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 3.19e-19 3.19e-19 6.38e-16 + Ca[14C]O2[18O](s) 1.96e-21 1.96e-21 3.93e-18 + Ca[14C]O[18O]2(s) 4.03e-24 4.03e-24 8.06e-21 + Ca[14C][18O]3(s) 2.76e-27 1.76e-27 5.52e-24 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-03 -4.9837 permil + R(13C) 1.11646e-02 -1.3997 permil + R(14C) 6.44647e-16 0.054822 pmc + R(18O) H2O(l) 1.99520e-03 -4.9853 permil + R(18O) OH- 1.92124e-03 -41.873 permil + R(18O) H3O+ 2.04134e-03 18.023 permil + R(13C) CO2(aq) 1.10847e-02 -8.5462 permil + R(14C) CO2(aq) 6.35447e-16 0.05404 pmc + R(18O) CO2(aq) 2.07917e-03 36.889 permil + R(18O) HCO3- 1.99520e-03 -4.9853 permil + R(13C) HCO3- 1.11811e-02 0.079307 permil + R(14C) HCO3- 6.46551e-16 0.054984 pmc + R(18O) CO3-2 1.99520e-03 -4.9853 permil + R(13C) CO3-2 1.11650e-02 -1.3559 permil + R(14C) CO3-2 6.44697e-16 0.054826 pmc + R(13C) CH4(aq) 1.10847e-02 -8.5462 permil + R(14C) CH4(aq) 6.35447e-16 0.05404 pmc + R(18O) Calcite 2.05265e-03 23.661 permil + R(13C) Calcite 1.12032e-02 2.0601 permil + R(14C) Calcite 6.49115e-16 0.055202 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -8.8818e-13 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7369e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 7.1054e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 2.3537e-11 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.520e-05 6.501e-05 + [14C] 3.765e-18 3.754e-18 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.146 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.561e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 22 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 4.500e-18 + CH4 4.500e-18 4.508e-18 -17.347 -17.346 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 2.925e-13 + H2 1.462e-13 1.465e-13 -12.835 -12.834 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.714 -66.713 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.113 -69.112 0.001 (0) +[13C](-4) 4.988e-20 + [13C]H4 4.988e-20 4.997e-20 -19.302 -19.301 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 2.860e-33 + [14C]H4 2.860e-33 2.864e-33 -32.544 -32.543 0.001 (0) +[14C](4) 3.765e-18 + H[14C]O3- 3.041e-18 2.782e-18 -17.517 -17.556 -0.039 (0) + [14C]O2 6.328e-19 6.338e-19 -18.199 -18.198 0.001 (0) + CaH[14C]O3+ 6.422e-20 5.891e-20 -19.192 -19.230 -0.037 (0) + H[14C][18O]O2- 6.067e-21 5.551e-21 -20.217 -20.256 -0.039 (0) + H[14C]O[18O]O- 6.067e-21 5.551e-21 -20.217 -20.256 -0.039 (0) + H[14C]O2[18O]- 6.067e-21 5.551e-21 -20.217 -20.256 -0.039 (0) + Ca[14C]O3 3.520e-21 3.526e-21 -20.453 -20.453 0.001 (0) + [14C]O[18O] 2.631e-21 2.636e-21 -20.580 -20.579 0.001 (0) + [14C]O3-2 1.806e-21 1.265e-21 -20.743 -20.898 -0.155 (0) + CaH[14C]O2[18O]+ 1.281e-22 1.175e-22 -21.892 -21.930 -0.037 (0) + CaH[14C][18O]O2+ 1.281e-22 1.175e-22 -21.892 -21.930 -0.037 (0) + CaH[14C]O[18O]O+ 1.281e-22 1.175e-22 -21.892 -21.930 -0.037 (0) + Ca[14C]O2[18O] 2.107e-23 2.111e-23 -22.676 -22.676 0.001 (0) + H[14C][18O]2O- 1.211e-23 1.108e-23 -22.917 -22.956 -0.039 (0) + H[14C][18O]O[18O]- 1.211e-23 1.108e-23 -22.917 -22.956 -0.039 (0) + H[14C]O[18O]2- 1.211e-23 1.108e-23 -22.917 -22.956 -0.039 (0) + [14C]O2[18O]-2 1.081e-23 7.572e-24 -22.966 -23.121 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -69.113 -69.112 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.114 -72.113 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.44 -19.30 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -22.09 -23.60 -1.50 [14C][18O]2 + [14C]H4(g) -29.68 -32.54 -2.86 [14C]H4 + [14C]O2(g) -16.73 -18.20 -1.47 [14C]O2 + [14C]O[18O](g) -19.11 -20.90 -1.79 [14C]O[18O] + [18O]2(g) -69.82 -72.11 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -23.26 -15.10 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.41 -9.70 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.20 -7.00 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -20.09 -12.40 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.49 -17.35 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.68 -12.83 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.82 -66.71 -2.89 O2 + O[18O](g) -66.52 -69.41 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 98. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 97. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 2.94e-19 2.94e-19 5.88e-16 + Ca[14C]O2[18O](s) 1.81e-21 1.81e-21 3.62e-18 + Ca[14C]O[18O]2(s) 3.71e-24 3.71e-24 7.43e-21 + Ca[14C][18O]3(s) 2.54e-27 1.54e-27 5.08e-24 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-03 -4.9836 permil + R(13C) 1.11646e-02 -1.3987 permil + R(14C) 5.93867e-16 0.050504 pmc + R(18O) H2O(l) 1.99520e-03 -4.9851 permil + R(18O) OH- 1.92124e-03 -41.873 permil + R(18O) H3O+ 2.04134e-03 18.023 permil + R(13C) CO2(aq) 1.10847e-02 -8.5453 permil + R(14C) CO2(aq) 5.85391e-16 0.049783 pmc + R(18O) CO2(aq) 2.07917e-03 36.889 permil + R(18O) HCO3- 1.99520e-03 -4.9851 permil + R(13C) HCO3- 1.11811e-02 0.080231 permil + R(14C) HCO3- 5.95621e-16 0.050653 pmc + R(18O) CO3-2 1.99520e-03 -4.9851 permil + R(13C) CO3-2 1.11651e-02 -1.355 permil + R(14C) CO3-2 5.93913e-16 0.050508 pmc + R(13C) CH4(aq) 1.10847e-02 -8.5453 permil + R(14C) CH4(aq) 5.85391e-16 0.049783 pmc + R(18O) Calcite 2.05265e-03 23.661 permil + R(13C) Calcite 1.12032e-02 2.061 permil + R(14C) Calcite 5.97983e-16 0.050854 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.4401e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.665e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -7.2164e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 3.1086e-12 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.520e-05 6.501e-05 + [14C] 3.468e-18 3.458e-18 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.159 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.561e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 29 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 5.793e-18 + CH4 5.793e-18 5.803e-18 -17.237 -17.236 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 3.115e-13 + H2 1.558e-13 1.560e-13 -12.808 -12.807 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.769 -66.768 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.168 -69.167 0.001 (0) +[13C](-4) 6.421e-20 + [13C]H4 6.421e-20 6.432e-20 -19.192 -19.192 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.597e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 3.391e-33 + [14C]H4 3.391e-33 3.397e-33 -32.470 -32.469 0.001 (0) +[14C](4) 3.468e-18 + H[14C]O3- 2.801e-18 2.563e-18 -17.553 -17.591 -0.039 (0) + [14C]O2 5.829e-19 5.839e-19 -18.234 -18.234 0.001 (0) + CaH[14C]O3+ 5.916e-20 5.427e-20 -19.228 -19.265 -0.037 (0) + H[14C][18O]O2- 5.589e-21 5.114e-21 -20.253 -20.291 -0.039 (0) + H[14C]O[18O]O- 5.589e-21 5.114e-21 -20.253 -20.291 -0.039 (0) + H[14C]O2[18O]- 5.589e-21 5.114e-21 -20.253 -20.291 -0.039 (0) + Ca[14C]O3 3.243e-21 3.248e-21 -20.489 -20.488 0.001 (0) + [14C]O[18O] 2.424e-21 2.428e-21 -20.615 -20.615 0.001 (0) + [14C]O3-2 1.664e-21 1.165e-21 -20.779 -20.934 -0.155 (0) + CaH[14C]O2[18O]+ 1.180e-22 1.083e-22 -21.928 -21.965 -0.037 (0) + CaH[14C][18O]O2+ 1.180e-22 1.083e-22 -21.928 -21.965 -0.037 (0) + CaH[14C]O[18O]O+ 1.180e-22 1.083e-22 -21.928 -21.965 -0.037 (0) + Ca[14C]O2[18O] 1.941e-23 1.944e-23 -22.712 -22.711 0.001 (0) + H[14C][18O]O[18O]- 1.115e-23 1.020e-23 -22.953 -22.991 -0.039 (0) + H[14C]O[18O]2- 1.115e-23 1.020e-23 -22.953 -22.991 -0.039 (0) + H[14C][18O]2O- 1.115e-23 1.020e-23 -22.953 -22.991 -0.039 (0) + [14C]O2[18O]-2 9.958e-24 6.976e-24 -23.002 -23.156 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -69.168 -69.167 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.169 -72.168 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.33 -19.19 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -22.13 -23.63 -1.50 [14C][18O]2 + [14C]H4(g) -29.61 -32.47 -2.86 [14C]H4 + [14C]O2(g) -16.77 -18.23 -1.47 [14C]O2 + [14C]O[18O](g) -19.15 -20.93 -1.79 [14C]O[18O] + [18O]2(g) -69.88 -72.17 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -23.29 -15.14 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.44 -9.74 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.23 -7.04 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -20.13 -12.44 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.38 -17.24 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.66 -12.81 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.88 -66.77 -2.89 O2 + O[18O](g) -66.58 -69.47 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 99. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 98. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 2.71e-19 2.71e-19 5.41e-16 + Ca[14C]O2[18O](s) 1.67e-21 1.67e-21 3.33e-18 + Ca[14C]O[18O]2(s) 3.42e-24 3.42e-24 6.84e-21 + Ca[14C][18O]3(s) 2.34e-27 1.34e-27 4.68e-24 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-03 -4.9835 permil + R(13C) 1.11646e-02 -1.3979 permil + R(14C) 5.47087e-16 0.046525 pmc + R(18O) H2O(l) 1.99520e-03 -4.985 permil + R(18O) OH- 1.92124e-03 -41.873 permil + R(18O) H3O+ 2.04134e-03 18.023 permil + R(13C) CO2(aq) 1.10847e-02 -8.5445 permil + R(14C) CO2(aq) 5.39279e-16 0.045861 pmc + R(18O) CO2(aq) 2.07917e-03 36.889 permil + R(18O) HCO3- 1.99520e-03 -4.985 permil + R(13C) HCO3- 1.11811e-02 0.081082 permil + R(14C) HCO3- 5.48703e-16 0.046663 pmc + R(18O) CO3-2 1.99520e-03 -4.985 permil + R(13C) CO3-2 1.11651e-02 -1.3541 permil + R(14C) CO3-2 5.47129e-16 0.046529 pmc + R(13C) CH4(aq) 1.10847e-02 -8.5445 permil + R(14C) CH4(aq) 5.39279e-16 0.045861 pmc + R(18O) Calcite 2.05265e-03 23.662 permil + R(13C) Calcite 1.12033e-02 2.0619 permil + R(14C) Calcite 5.50878e-16 0.046848 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7865e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 5.9952e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 0 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.520e-05 6.501e-05 + [14C] 3.195e-18 3.186e-18 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.171 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.561e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 20 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 7.218e-18 + CH4 7.218e-18 7.230e-18 -17.142 -17.141 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 3.291e-13 + H2 1.646e-13 1.648e-13 -12.784 -12.783 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.817 -66.816 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.216 -69.215 0.001 (0) +[13C](-4) 8.001e-20 + [13C]H4 8.001e-20 8.014e-20 -19.097 -19.096 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.598e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 3.892e-33 + [14C]H4 3.892e-33 3.899e-33 -32.410 -32.409 0.001 (0) +[14C](4) 3.195e-18 + H[14C]O3- 2.581e-18 2.361e-18 -17.588 -17.627 -0.039 (0) + [14C]O2 5.370e-19 5.379e-19 -18.270 -18.269 0.001 (0) + CaH[14C]O3+ 5.450e-20 4.999e-20 -19.264 -19.301 -0.037 (0) + H[14C][18O]O2- 5.149e-21 4.711e-21 -20.288 -20.327 -0.039 (0) + H[14C]O[18O]O- 5.149e-21 4.711e-21 -20.288 -20.327 -0.039 (0) + H[14C]O2[18O]- 5.149e-21 4.711e-21 -20.288 -20.327 -0.039 (0) + Ca[14C]O3 2.988e-21 2.992e-21 -20.525 -20.524 0.001 (0) + [14C]O[18O] 2.233e-21 2.237e-21 -20.651 -20.650 0.001 (0) + [14C]O3-2 1.533e-21 1.074e-21 -20.815 -20.969 -0.155 (0) + CaH[14C]O2[18O]+ 1.087e-22 9.974e-23 -21.964 -22.001 -0.037 (0) + CaH[14C][18O]O2+ 1.087e-22 9.974e-23 -21.964 -22.001 -0.037 (0) + CaH[14C]O[18O]O+ 1.087e-22 9.974e-23 -21.964 -22.001 -0.037 (0) + Ca[14C]O2[18O] 1.788e-23 1.791e-23 -22.748 -22.747 0.001 (0) + H[14C]O[18O]2- 1.027e-23 9.399e-24 -22.988 -23.027 -0.039 (0) + H[14C][18O]2O- 1.027e-23 9.399e-24 -22.988 -23.027 -0.039 (0) + H[14C][18O]O[18O]- 1.027e-23 9.399e-24 -22.988 -23.027 -0.039 (0) + [14C]O2[18O]-2 9.173e-24 6.426e-24 -23.037 -23.192 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -69.216 -69.215 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.217 -72.216 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.24 -19.10 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -22.17 -23.67 -1.50 [14C][18O]2 + [14C]H4(g) -29.55 -32.41 -2.86 [14C]H4 + [14C]O2(g) -16.80 -18.27 -1.47 [14C]O2 + [14C]O[18O](g) -19.18 -20.97 -1.79 [14C]O[18O] + [18O]2(g) -69.93 -72.22 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -23.33 -15.17 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.48 -9.77 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.27 -7.07 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -20.16 -12.47 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.28 -17.14 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.63 -12.78 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.92 -66.82 -2.89 O2 + O[18O](g) -66.62 -69.52 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +-------------------------------------- +Reading input data for simulation 100. +-------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 99. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 2.49e-19 2.49e-19 4.99e-16 + Ca[14C]O2[18O](s) 1.54e-21 1.54e-21 3.07e-18 + Ca[14C]O[18O]2(s) 3.15e-24 3.15e-24 6.30e-21 + Ca[14C][18O]3(s) 2.16e-27 1.16e-27 4.31e-24 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-03 -4.9833 permil + R(13C) 1.11646e-02 -1.3971 permil + R(14C) 5.03992e-16 0.042861 pmc + R(18O) H2O(l) 1.99520e-03 -4.9848 permil + R(18O) OH- 1.92124e-03 -41.872 permil + R(18O) H3O+ 2.04134e-03 18.023 permil + R(13C) CO2(aq) 1.10847e-02 -8.5437 permil + R(14C) CO2(aq) 4.96798e-16 0.042249 pmc + R(18O) CO2(aq) 2.07917e-03 36.889 permil + R(18O) HCO3- 1.99520e-03 -4.9848 permil + R(13C) HCO3- 1.11811e-02 0.081866 permil + R(14C) HCO3- 5.05480e-16 0.042987 pmc + R(18O) CO3-2 1.99520e-03 -4.9848 permil + R(13C) CO3-2 1.11651e-02 -1.3533 permil + R(14C) CO3-2 5.04030e-16 0.042864 pmc + R(13C) CH4(aq) 1.10847e-02 -8.5437 permil + R(14C) CH4(aq) 4.96798e-16 0.042249 pmc + R(18O) Calcite 2.05265e-03 23.662 permil + R(13C) Calcite 1.12033e-02 2.0627 permil + R(14C) Calcite 5.07484e-16 0.043158 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.4401e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6153e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 9.992e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 8.2157e-12 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.520e-05 6.501e-05 + [14C] 2.943e-18 2.935e-18 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.215 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.561e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 31 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 1.630e-17 + CH4 1.630e-17 1.632e-17 -16.788 -16.787 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 4.034e-13 + H2 2.017e-13 2.021e-13 -12.695 -12.695 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.993 -66.993 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.392 -69.392 0.001 (0) +[13C](-4) 1.806e-19 + [13C]H4 1.806e-19 1.809e-19 -18.743 -18.742 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.598e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 8.096e-33 + [14C]H4 8.096e-33 8.109e-33 -32.092 -32.091 0.001 (0) +[14C](4) 2.943e-18 + H[14C]O3- 2.377e-18 2.175e-18 -17.624 -17.663 -0.039 (0) + [14C]O2 4.947e-19 4.955e-19 -18.306 -18.305 0.001 (0) + CaH[14C]O3+ 5.020e-20 4.605e-20 -19.299 -19.337 -0.037 (0) + H[14C][18O]O2- 4.744e-21 4.340e-21 -20.324 -20.363 -0.039 (0) + H[14C]O[18O]O- 4.744e-21 4.340e-21 -20.324 -20.363 -0.039 (0) + H[14C]O2[18O]- 4.744e-21 4.340e-21 -20.324 -20.363 -0.039 (0) + Ca[14C]O3 2.752e-21 2.757e-21 -20.560 -20.560 0.001 (0) + [14C]O[18O] 2.057e-21 2.061e-21 -20.687 -20.686 0.001 (0) + [14C]O3-2 1.412e-21 9.891e-22 -20.850 -21.005 -0.155 (0) + CaH[14C]O2[18O]+ 1.002e-22 9.189e-23 -21.999 -22.037 -0.037 (0) + CaH[14C][18O]O2+ 1.002e-22 9.189e-23 -21.999 -22.037 -0.037 (0) + CaH[14C]O[18O]O+ 1.002e-22 9.189e-23 -21.999 -22.037 -0.037 (0) + Ca[14C]O2[18O] 1.647e-23 1.650e-23 -22.783 -22.782 0.001 (0) + H[14C][18O]2O- 9.464e-24 8.659e-24 -23.024 -23.063 -0.039 (0) + H[14C][18O]O[18O]- 9.464e-24 8.659e-24 -23.024 -23.063 -0.039 (0) + H[14C]O[18O]2- 9.464e-24 8.659e-24 -23.024 -23.063 -0.039 (0) + [14C]O2[18O]-2 8.451e-24 5.920e-24 -23.073 -23.228 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -69.392 -69.392 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.393 -72.393 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -15.88 -18.74 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -22.20 -23.70 -1.50 [14C][18O]2 + [14C]H4(g) -29.23 -32.09 -2.86 [14C]H4 + [14C]O2(g) -16.84 -18.30 -1.47 [14C]O2 + [14C]O[18O](g) -19.22 -21.00 -1.79 [14C]O[18O] + [18O]2(g) -70.10 -72.39 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -23.37 -15.21 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.51 -9.81 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.30 -7.11 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -20.20 -12.51 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -13.93 -16.79 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.54 -12.69 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -64.10 -66.99 -2.89 O2 + O[18O](g) -66.80 -69.69 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +-------------------------------------- +Reading input data for simulation 101. +-------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 100. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 2.30e-19 2.30e-19 4.59e-16 + Ca[14C]O2[18O](s) 1.41e-21 1.41e-21 2.83e-18 + Ca[14C]O[18O]2(s) 2.90e-24 2.90e-24 5.81e-21 + Ca[14C][18O]3(s) 1.99e-27 9.87e-28 3.97e-24 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-03 -4.9832 permil + R(13C) 1.11646e-02 -1.3964 permil + R(14C) 4.64291e-16 0.039484 pmc + R(18O) H2O(l) 1.99520e-03 -4.9847 permil + R(18O) OH- 1.92124e-03 -41.872 permil + R(18O) H3O+ 2.04134e-03 18.023 permil + R(13C) CO2(aq) 1.10847e-02 -8.543 permil + R(14C) CO2(aq) 4.57664e-16 0.038921 pmc + R(18O) CO2(aq) 2.07917e-03 36.89 permil + R(18O) HCO3- 1.99520e-03 -4.9847 permil + R(13C) HCO3- 1.11811e-02 0.082589 permil + R(14C) HCO3- 4.65662e-16 0.039601 pmc + R(18O) CO3-2 1.99520e-03 -4.9847 permil + R(13C) CO3-2 1.11651e-02 -1.3526 permil + R(14C) CO3-2 4.64327e-16 0.039487 pmc + R(13C) CH4(aq) 1.10847e-02 -8.543 permil + R(14C) CH4(aq) 4.57664e-16 0.038921 pmc + R(18O) Calcite 2.05265e-03 23.662 permil + R(13C) Calcite 1.12033e-02 2.0634 permil + R(14C) Calcite 4.67509e-16 0.039758 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.4401e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6924e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -3.3307e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.1435e-11 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.520e-05 6.501e-05 + [14C] 2.711e-18 2.703e-18 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.225 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.561e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 30 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 1.955e-17 + CH4 1.955e-17 1.958e-17 -16.709 -16.708 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 4.222e-13 + H2 2.111e-13 2.115e-13 -12.675 -12.675 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -67.033 -67.032 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.432 -69.431 0.001 (0) +[13C](-4) 2.167e-19 + [13C]H4 2.167e-19 2.170e-19 -18.664 -18.663 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.598e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 8.947e-33 + [14C]H4 8.947e-33 8.961e-33 -32.048 -32.048 0.001 (0) +[14C](4) 2.711e-18 + H[14C]O3- 2.190e-18 2.004e-18 -17.660 -17.698 -0.039 (0) + [14C]O2 4.557e-19 4.565e-19 -18.341 -18.341 0.001 (0) + CaH[14C]O3+ 4.625e-20 4.243e-20 -19.335 -19.372 -0.037 (0) + H[14C][18O]O2- 4.370e-21 3.998e-21 -20.360 -20.398 -0.039 (0) + H[14C]O[18O]O- 4.370e-21 3.998e-21 -20.360 -20.398 -0.039 (0) + H[14C]O2[18O]- 4.370e-21 3.998e-21 -20.360 -20.398 -0.039 (0) + Ca[14C]O3 2.535e-21 2.540e-21 -20.596 -20.595 0.001 (0) + [14C]O[18O] 1.895e-21 1.898e-21 -20.722 -20.722 0.001 (0) + [14C]O3-2 1.301e-21 9.112e-22 -20.886 -21.040 -0.155 (0) + CaH[14C]O2[18O]+ 9.228e-23 8.465e-23 -22.035 -22.072 -0.037 (0) + CaH[14C][18O]O2+ 9.228e-23 8.465e-23 -22.035 -22.072 -0.037 (0) + CaH[14C]O[18O]O+ 9.228e-23 8.465e-23 -22.035 -22.072 -0.037 (0) + Ca[14C]O2[18O] 1.518e-23 1.520e-23 -22.819 -22.818 0.001 (0) + H[14C][18O]O[18O]- 8.719e-24 7.977e-24 -23.060 -23.098 -0.039 (0) + H[14C]O[18O]2- 8.719e-24 7.977e-24 -23.060 -23.098 -0.039 (0) + H[14C][18O]2O- 8.719e-24 7.977e-24 -23.060 -23.098 -0.039 (0) + [14C]O2[18O]-2 7.785e-24 5.454e-24 -23.109 -23.263 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -69.432 -69.431 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.433 -72.432 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -15.80 -18.66 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -22.24 -23.74 -1.50 [14C][18O]2 + [14C]H4(g) -29.19 -32.05 -2.86 [14C]H4 + [14C]O2(g) -16.87 -18.34 -1.47 [14C]O2 + [14C]O[18O](g) -19.25 -21.04 -1.79 [14C]O[18O] + [18O]2(g) -70.14 -72.43 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -23.40 -15.25 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.55 -9.85 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.34 -7.15 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -20.24 -12.55 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -13.85 -16.71 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.52 -12.67 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -64.14 -67.03 -2.89 O2 + O[18O](g) -66.84 -69.73 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +-------------------------------------- +Reading input data for simulation 102. +-------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 101. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 2.12e-19 2.12e-19 4.23e-16 + Ca[14C]O2[18O](s) 1.30e-21 1.30e-21 2.61e-18 + Ca[14C]O[18O]2(s) 2.68e-24 2.67e-24 5.35e-21 + Ca[14C][18O]3(s) 1.83e-27 8.30e-28 3.66e-24 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-03 -4.9831 permil + R(13C) 1.11646e-02 -1.3957 permil + R(14C) 4.27718e-16 0.036374 pmc + R(18O) H2O(l) 1.99520e-03 -4.9846 permil + R(18O) OH- 1.92124e-03 -41.872 permil + R(18O) H3O+ 2.04134e-03 18.023 permil + R(13C) CO2(aq) 1.10847e-02 -8.5423 permil + R(14C) CO2(aq) 4.21613e-16 0.035855 pmc + R(18O) CO2(aq) 2.07917e-03 36.89 permil + R(18O) HCO3- 1.99520e-03 -4.9846 permil + R(13C) HCO3- 1.11811e-02 0.083254 permil + R(14C) HCO3- 4.28981e-16 0.036481 pmc + R(18O) CO3-2 1.99520e-03 -4.9846 permil + R(13C) CO3-2 1.11651e-02 -1.352 permil + R(14C) CO3-2 4.27751e-16 0.036377 pmc + R(13C) CH4(aq) 1.10847e-02 -8.5423 permil + R(14C) CH4(aq) 4.21613e-16 0.035855 pmc + R(18O) Calcite 2.05265e-03 23.662 permil + R(13C) Calcite 1.12033e-02 2.0641 permil + R(14C) Calcite 4.30682e-16 0.036626 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.6621e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7458e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -2.9976e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.1102e-12 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.520e-05 6.501e-05 + [14C] 2.498e-18 2.490e-18 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.250 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.561e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 20 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 3.062e-17 + CH4 3.062e-17 3.067e-17 -16.514 -16.513 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 4.724e-13 + H2 2.362e-13 2.366e-13 -12.627 -12.626 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -67.130 -67.130 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.529 -69.529 0.001 (0) +[13C](-4) 3.394e-19 + [13C]H4 3.394e-19 3.400e-19 -18.469 -18.469 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.598e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 1.291e-32 + [14C]H4 1.291e-32 1.293e-32 -31.889 -31.888 0.001 (0) +[14C](4) 2.498e-18 + H[14C]O3- 2.018e-18 1.846e-18 -17.695 -17.734 -0.039 (0) + [14C]O2 4.198e-19 4.205e-19 -18.377 -18.376 0.001 (0) + CaH[14C]O3+ 4.261e-20 3.908e-20 -19.371 -19.408 -0.037 (0) + H[14C][18O]O2- 4.026e-21 3.683e-21 -20.395 -20.434 -0.039 (0) + H[14C]O[18O]O- 4.026e-21 3.683e-21 -20.395 -20.434 -0.039 (0) + H[14C]O2[18O]- 4.026e-21 3.683e-21 -20.395 -20.434 -0.039 (0) + Ca[14C]O3 2.336e-21 2.340e-21 -20.632 -20.631 0.001 (0) + [14C]O[18O] 1.746e-21 1.749e-21 -20.758 -20.757 0.001 (0) + [14C]O3-2 1.198e-21 8.394e-22 -20.921 -21.076 -0.155 (0) + CaH[14C]O2[18O]+ 8.501e-23 7.798e-23 -22.071 -22.108 -0.037 (0) + CaH[14C][18O]O2+ 8.501e-23 7.798e-23 -22.071 -22.108 -0.037 (0) + CaH[14C]O[18O]O+ 8.501e-23 7.798e-23 -22.071 -22.108 -0.037 (0) + Ca[14C]O2[18O] 1.398e-23 1.400e-23 -22.854 -22.854 0.001 (0) + H[14C]O[18O]2- 8.032e-24 7.348e-24 -23.095 -23.134 -0.039 (0) + H[14C][18O]2O- 8.032e-24 7.348e-24 -23.095 -23.134 -0.039 (0) + H[14C][18O]O[18O]- 8.032e-24 7.348e-24 -23.095 -23.134 -0.039 (0) + [14C]O2[18O]-2 7.172e-24 5.024e-24 -23.144 -23.299 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -69.529 -69.529 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.530 -72.530 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -15.61 -18.47 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -22.27 -23.78 -1.50 [14C][18O]2 + [14C]H4(g) -29.03 -31.89 -2.86 [14C]H4 + [14C]O2(g) -16.91 -18.38 -1.47 [14C]O2 + [14C]O[18O](g) -19.29 -21.08 -1.79 [14C]O[18O] + [18O]2(g) -70.24 -72.53 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -23.44 -15.28 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.58 -9.88 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.37 -7.18 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -20.27 -12.58 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -13.65 -16.51 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.48 -12.63 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -64.24 -67.13 -2.89 O2 + O[18O](g) -66.94 -69.83 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +-------------------------------------- +Reading input data for simulation 103. +-------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 102. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 1.95e-19 1.95e-19 3.90e-16 + Ca[14C]O2[18O](s) 1.20e-21 1.20e-21 2.40e-18 + Ca[14C]O[18O]2(s) 2.46e-24 2.46e-24 4.93e-21 + Ca[14C][18O]3(s) 1.69e-27 6.86e-28 3.37e-24 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-03 -4.9829 permil + R(13C) 1.11646e-02 -1.3951 permil + R(14C) 3.94025e-16 0.033509 pmc + R(18O) H2O(l) 1.99521e-03 -4.9844 permil + R(18O) OH- 1.92124e-03 -41.872 permil + R(18O) H3O+ 2.04134e-03 18.024 permil + R(13C) CO2(aq) 1.10847e-02 -8.5417 permil + R(14C) CO2(aq) 3.88402e-16 0.033031 pmc + R(18O) CO2(aq) 2.07917e-03 36.89 permil + R(18O) HCO3- 1.99521e-03 -4.9844 permil + R(13C) HCO3- 1.11811e-02 0.083868 permil + R(14C) HCO3- 3.95189e-16 0.033608 pmc + R(18O) CO3-2 1.99521e-03 -4.9844 permil + R(13C) CO3-2 1.11651e-02 -1.3513 permil + R(14C) CO3-2 3.94056e-16 0.033511 pmc + R(13C) CH4(aq) 1.10847e-02 -8.5417 permil + R(14C) CH4(aq) 3.88402e-16 0.033031 pmc + R(18O) Calcite 2.05265e-03 23.662 permil + R(13C) Calcite 1.12033e-02 2.0647 permil + R(14C) Calcite 3.96756e-16 0.033741 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -8.8818e-13 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6307e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 7.7716e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 2.1982e-11 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.520e-05 6.501e-05 + [14C] 2.301e-18 2.294e-18 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.284 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.561e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 33 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 5.740e-17 + CH4 5.740e-17 5.750e-17 -16.241 -16.240 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 5.527e-13 + H2 2.764e-13 2.768e-13 -12.559 -12.558 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -67.267 -67.266 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.666 -69.665 0.001 (0) +[13C](-4) 6.363e-19 + [13C]H4 6.363e-19 6.373e-19 -18.196 -18.196 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.598e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 2.229e-32 + [14C]H4 2.229e-32 2.233e-32 -31.652 -31.651 0.001 (0) +[14C](4) 2.301e-18 + H[14C]O3- 1.859e-18 1.701e-18 -17.731 -17.769 -0.039 (0) + [14C]O2 3.868e-19 3.874e-19 -18.413 -18.412 0.001 (0) + CaH[14C]O3+ 3.925e-20 3.601e-20 -19.406 -19.444 -0.037 (0) + H[14C][18O]O2- 3.709e-21 3.393e-21 -20.431 -20.469 -0.039 (0) + H[14C]O[18O]O- 3.709e-21 3.393e-21 -20.431 -20.469 -0.039 (0) + H[14C]O2[18O]- 3.709e-21 3.393e-21 -20.431 -20.469 -0.039 (0) + Ca[14C]O3 2.152e-21 2.155e-21 -20.667 -20.666 0.001 (0) + [14C]O[18O] 1.608e-21 1.611e-21 -20.794 -20.793 0.001 (0) + [14C]O3-2 1.104e-21 7.733e-22 -20.957 -21.112 -0.155 (0) + CaH[14C]O2[18O]+ 7.831e-23 7.184e-23 -22.106 -22.144 -0.037 (0) + CaH[14C][18O]O2+ 7.831e-23 7.184e-23 -22.106 -22.144 -0.037 (0) + CaH[14C]O[18O]O+ 7.831e-23 7.184e-23 -22.106 -22.144 -0.037 (0) + Ca[14C]O2[18O] 1.288e-23 1.290e-23 -22.890 -22.889 0.001 (0) + H[14C][18O]2O- 7.399e-24 6.769e-24 -23.131 -23.169 -0.039 (0) + H[14C][18O]O[18O]- 7.399e-24 6.769e-24 -23.131 -23.169 -0.039 (0) + H[14C]O[18O]2- 7.399e-24 6.769e-24 -23.131 -23.169 -0.039 (0) + [14C]O2[18O]-2 6.607e-24 4.628e-24 -23.180 -23.335 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -69.666 -69.665 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.667 -72.666 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -15.34 -18.20 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -22.31 -23.81 -1.50 [14C][18O]2 + [14C]H4(g) -28.79 -31.65 -2.86 [14C]H4 + [14C]O2(g) -16.94 -18.41 -1.47 [14C]O2 + [14C]O[18O](g) -19.32 -21.11 -1.79 [14C]O[18O] + [18O]2(g) -70.38 -72.67 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -23.47 -15.32 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.62 -9.92 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.41 -7.22 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -20.31 -12.62 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -13.38 -16.24 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.41 -12.56 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -64.37 -67.27 -2.89 O2 + O[18O](g) -67.07 -69.97 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +-------------------------------------- +Reading input data for simulation 104. +-------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 103. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 1.80e-19 1.80e-19 3.59e-16 + Ca[14C]O2[18O](s) 1.11e-21 1.11e-21 2.21e-18 + Ca[14C]O[18O]2(s) 2.27e-24 2.27e-24 4.54e-21 + Ca[14C][18O]3(s) 1.55e-27 5.53e-28 3.11e-24 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-03 -4.9828 permil + R(13C) 1.11646e-02 -1.3945 permil + R(14C) 3.62987e-16 0.030869 pmc + R(18O) H2O(l) 1.99521e-03 -4.9843 permil + R(18O) OH- 1.92124e-03 -41.872 permil + R(18O) H3O+ 2.04134e-03 18.024 permil + R(13C) CO2(aq) 1.10847e-02 -8.5411 permil + R(14C) CO2(aq) 3.57806e-16 0.030429 pmc + R(18O) CO2(aq) 2.07917e-03 36.89 permil + R(18O) HCO3- 1.99521e-03 -4.9843 permil + R(13C) HCO3- 1.11811e-02 0.084434 permil + R(14C) HCO3- 3.64059e-16 0.03096 pmc + R(18O) CO3-2 1.99521e-03 -4.9843 permil + R(13C) CO3-2 1.11651e-02 -1.3508 permil + R(14C) CO3-2 3.63015e-16 0.030872 pmc + R(13C) CH4(aq) 1.10847e-02 -8.5411 permil + R(14C) CH4(aq) 3.57806e-16 0.030429 pmc + R(18O) Calcite 2.05265e-03 23.662 permil + R(13C) Calcite 1.12033e-02 2.0653 permil + R(14C) Calcite 3.65503e-16 0.031083 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.4805e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.1102e-13 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.0325e-11 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.520e-05 6.501e-05 + [14C] 2.120e-18 2.114e-18 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.284 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.561e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 45 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 5.710e-17 + CH4 5.710e-17 5.719e-17 -16.243 -16.243 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 5.520e-13 + H2 2.760e-13 2.764e-13 -12.559 -12.558 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -67.266 -67.265 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.665 -69.664 0.001 (0) +[13C](-4) 6.329e-19 + [13C]H4 6.329e-19 6.340e-19 -18.199 -18.198 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.598e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 2.043e-32 + [14C]H4 2.043e-32 2.046e-32 -31.690 -31.689 0.001 (0) +[14C](4) 2.120e-18 + H[14C]O3- 1.712e-18 1.567e-18 -17.766 -17.805 -0.039 (0) + [14C]O2 3.563e-19 3.569e-19 -18.448 -18.447 0.001 (0) + CaH[14C]O3+ 3.616e-20 3.317e-20 -19.442 -19.479 -0.037 (0) + H[14C][18O]O2- 3.416e-21 3.126e-21 -20.466 -20.505 -0.039 (0) + H[14C]O[18O]O- 3.416e-21 3.126e-21 -20.466 -20.505 -0.039 (0) + H[14C]O2[18O]- 3.416e-21 3.126e-21 -20.466 -20.505 -0.039 (0) + Ca[14C]O3 1.982e-21 1.985e-21 -20.703 -20.702 0.001 (0) + [14C]O[18O] 1.482e-21 1.484e-21 -20.829 -20.829 0.001 (0) + [14C]O3-2 1.017e-21 7.124e-22 -20.993 -21.147 -0.155 (0) + CaH[14C]O2[18O]+ 7.214e-23 6.618e-23 -22.142 -22.179 -0.037 (0) + CaH[14C][18O]O2+ 7.214e-23 6.618e-23 -22.142 -22.179 -0.037 (0) + CaH[14C]O[18O]O+ 7.214e-23 6.618e-23 -22.142 -22.179 -0.037 (0) + Ca[14C]O2[18O] 1.186e-23 1.188e-23 -22.926 -22.925 0.001 (0) + H[14C][18O]O[18O]- 6.816e-24 6.236e-24 -23.166 -23.205 -0.039 (0) + H[14C]O[18O]2- 6.816e-24 6.236e-24 -23.166 -23.205 -0.039 (0) + H[14C][18O]2O- 6.816e-24 6.236e-24 -23.166 -23.205 -0.039 (0) + [14C]O2[18O]-2 6.086e-24 4.264e-24 -23.216 -23.370 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -69.665 -69.664 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.666 -72.665 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -15.34 -18.20 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -22.34 -23.85 -1.50 [14C][18O]2 + [14C]H4(g) -28.83 -31.69 -2.86 [14C]H4 + [14C]O2(g) -16.98 -18.45 -1.47 [14C]O2 + [14C]O[18O](g) -19.36 -21.15 -1.79 [14C]O[18O] + [18O]2(g) -70.37 -72.66 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -23.51 -15.35 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.66 -9.95 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.44 -7.25 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -20.34 -12.65 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -13.38 -16.24 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.41 -12.56 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -64.37 -67.26 -2.89 O2 + O[18O](g) -67.07 -69.96 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +-------------------------------------- +Reading input data for simulation 105. +-------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 104. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 1.65e-19 1.65e-19 3.31e-16 + Ca[14C]O2[18O](s) 1.02e-21 1.02e-21 2.04e-18 + Ca[14C]O[18O]2(s) 2.09e-24 2.09e-24 4.18e-21 + Ca[14C][18O]3(s) 1.43e-27 4.31e-28 2.86e-24 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-03 -4.9826 permil + R(13C) 1.11646e-02 -1.394 permil + R(14C) 3.34394e-16 0.028438 pmc + R(18O) H2O(l) 1.99521e-03 -4.9842 permil + R(18O) OH- 1.92124e-03 -41.872 permil + R(18O) H3O+ 2.04134e-03 18.024 permil + R(13C) CO2(aq) 1.10847e-02 -8.5406 permil + R(14C) CO2(aq) 3.29621e-16 0.028032 pmc + R(18O) CO2(aq) 2.07917e-03 36.89 permil + R(18O) HCO3- 1.99521e-03 -4.9842 permil + R(13C) HCO3- 1.11811e-02 0.084955 permil + R(14C) HCO3- 3.35381e-16 0.028522 pmc + R(18O) CO3-2 1.99521e-03 -4.9842 permil + R(13C) CO3-2 1.11651e-02 -1.3503 permil + R(14C) CO3-2 3.34420e-16 0.02844 pmc + R(13C) CH4(aq) 1.10847e-02 -8.5406 permil + R(14C) CH4(aq) 3.29621e-16 0.028032 pmc + R(18O) Calcite 2.05265e-03 23.662 permil + R(13C) Calcite 1.12033e-02 2.0658 permil + R(14C) Calcite 3.36711e-16 0.028635 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6359e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 8.8818e-13 0 +Alpha 14C CH4(aq)/CO2(aq) 1 9.1038e-12 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.520e-05 6.501e-05 + [14C] 1.953e-18 1.947e-18 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.274 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.561e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 25 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 4.775e-17 + CH4 4.775e-17 4.783e-17 -16.321 -16.320 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 5.278e-13 + H2 2.639e-13 2.644e-13 -12.579 -12.578 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -67.227 -67.226 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.626 -69.625 0.001 (0) +[13C](-4) 5.293e-19 + [13C]H4 5.293e-19 5.301e-19 -18.276 -18.276 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.598e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 1.574e-32 + [14C]H4 1.574e-32 1.576e-32 -31.803 -31.802 0.001 (0) +[14C](4) 1.953e-18 + H[14C]O3- 1.577e-18 1.443e-18 -17.802 -17.841 -0.039 (0) + [14C]O2 3.282e-19 3.288e-19 -18.484 -18.483 0.001 (0) + CaH[14C]O3+ 3.331e-20 3.056e-20 -19.477 -19.515 -0.037 (0) + H[14C][18O]O2- 3.147e-21 2.879e-21 -20.502 -20.541 -0.039 (0) + H[14C]O[18O]O- 3.147e-21 2.879e-21 -20.502 -20.541 -0.039 (0) + H[14C]O2[18O]- 3.147e-21 2.879e-21 -20.502 -20.541 -0.039 (0) + Ca[14C]O3 1.826e-21 1.829e-21 -20.738 -20.738 0.001 (0) + [14C]O[18O] 1.365e-21 1.367e-21 -20.865 -20.864 0.001 (0) + [14C]O3-2 9.368e-22 6.562e-22 -21.028 -21.183 -0.155 (0) + CaH[14C]O2[18O]+ 6.646e-23 6.097e-23 -22.177 -22.215 -0.037 (0) + CaH[14C][18O]O2+ 6.646e-23 6.097e-23 -22.177 -22.215 -0.037 (0) + CaH[14C]O[18O]O+ 6.646e-23 6.097e-23 -22.177 -22.215 -0.037 (0) + Ca[14C]O2[18O] 1.093e-23 1.095e-23 -22.961 -22.961 0.001 (0) + H[14C]O[18O]2- 6.280e-24 5.745e-24 -23.202 -23.241 -0.039 (0) + H[14C][18O]2O- 6.280e-24 5.745e-24 -23.202 -23.241 -0.039 (0) + H[14C][18O]O[18O]- 6.280e-24 5.745e-24 -23.202 -23.241 -0.039 (0) + [14C]O2[18O]-2 5.607e-24 3.928e-24 -23.251 -23.406 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -69.626 -69.625 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.627 -72.626 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -15.42 -18.28 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -22.38 -23.88 -1.50 [14C][18O]2 + [14C]H4(g) -28.94 -31.80 -2.86 [14C]H4 + [14C]O2(g) -17.01 -18.48 -1.47 [14C]O2 + [14C]O[18O](g) -19.40 -21.18 -1.79 [14C]O[18O] + [18O]2(g) -70.34 -72.63 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -23.54 -15.39 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.69 -9.99 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.48 -7.29 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -20.38 -12.69 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -13.46 -16.32 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.43 -12.58 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -64.33 -67.23 -2.89 O2 + O[18O](g) -67.03 -69.93 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +-------------------------------------- +Reading input data for simulation 106. +-------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 105. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 1.52e-19 1.52e-19 3.05e-16 + Ca[14C]O2[18O](s) 9.39e-22 9.39e-22 1.88e-18 + Ca[14C]O[18O]2(s) 1.93e-24 1.93e-24 3.85e-21 + Ca[14C][18O]3(s) 1.32e-27 3.18e-28 2.64e-24 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-03 -4.9825 permil + R(13C) 1.11646e-02 -1.3935 permil + R(14C) 3.08053e-16 0.026197 pmc + R(18O) H2O(l) 1.99521e-03 -4.984 permil + R(18O) OH- 1.92124e-03 -41.872 permil + R(18O) H3O+ 2.04134e-03 18.024 permil + R(13C) CO2(aq) 1.10847e-02 -8.5401 permil + R(14C) CO2(aq) 3.03656e-16 0.025824 pmc + R(18O) CO2(aq) 2.07917e-03 36.89 permil + R(18O) HCO3- 1.99521e-03 -4.984 permil + R(13C) HCO3- 1.11812e-02 0.085435 permil + R(14C) HCO3- 3.08963e-16 0.026275 pmc + R(18O) CO3-2 1.99521e-03 -4.984 permil + R(13C) CO3-2 1.11651e-02 -1.3498 permil + R(14C) CO3-2 3.08077e-16 0.026199 pmc + R(13C) CH4(aq) 1.10847e-02 -8.5401 permil + R(14C) CH4(aq) 3.03656e-16 0.025824 pmc + R(18O) Calcite 2.05265e-03 23.663 permil + R(13C) Calcite 1.12033e-02 2.0663 permil + R(14C) Calcite 3.10188e-16 0.026379 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7328e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -5.3291e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 7.1054e-12 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.520e-05 6.501e-05 + [14C] 1.799e-18 1.794e-18 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.272 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.561e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 25 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 4.613e-17 + CH4 4.613e-17 4.620e-17 -16.336 -16.335 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 5.233e-13 + H2 2.617e-13 2.621e-13 -12.582 -12.582 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -67.219 -67.219 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.618 -69.618 0.001 (0) +[13C](-4) 5.113e-19 + [13C]H4 5.113e-19 5.122e-19 -18.291 -18.291 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.598e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 1.401e-32 + [14C]H4 1.401e-32 1.403e-32 -31.854 -31.853 0.001 (0) +[14C](4) 1.799e-18 + H[14C]O3- 1.453e-18 1.329e-18 -17.838 -17.876 -0.039 (0) + [14C]O2 3.024e-19 3.029e-19 -18.519 -18.519 0.001 (0) + CaH[14C]O3+ 3.069e-20 2.815e-20 -19.513 -19.551 -0.037 (0) + H[14C][18O]O2- 2.899e-21 2.653e-21 -20.538 -20.576 -0.039 (0) + H[14C]O[18O]O- 2.899e-21 2.653e-21 -20.538 -20.576 -0.039 (0) + H[14C]O2[18O]- 2.899e-21 2.653e-21 -20.538 -20.576 -0.039 (0) + Ca[14C]O3 1.682e-21 1.685e-21 -20.774 -20.773 0.001 (0) + [14C]O[18O] 1.257e-21 1.259e-21 -20.901 -20.900 0.001 (0) + [14C]O3-2 8.630e-22 6.045e-22 -21.064 -21.219 -0.155 (0) + CaH[14C]O2[18O]+ 6.123e-23 5.616e-23 -22.213 -22.251 -0.037 (0) + CaH[14C][18O]O2+ 6.123e-23 5.616e-23 -22.213 -22.251 -0.037 (0) + CaH[14C]O[18O]O+ 6.123e-23 5.616e-23 -22.213 -22.251 -0.037 (0) + Ca[14C]O2[18O] 1.007e-23 1.009e-23 -22.997 -22.996 0.001 (0) + H[14C][18O]2O- 5.785e-24 5.292e-24 -23.238 -23.276 -0.039 (0) + H[14C][18O]O[18O]- 5.785e-24 5.292e-24 -23.238 -23.276 -0.039 (0) + H[14C]O[18O]2- 5.785e-24 5.292e-24 -23.238 -23.276 -0.039 (0) + [14C]O2[18O]-2 5.165e-24 3.619e-24 -23.287 -23.441 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -69.618 -69.618 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.619 -72.619 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -15.43 -18.29 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -22.42 -23.92 -1.50 [14C][18O]2 + [14C]H4(g) -28.99 -31.85 -2.86 [14C]H4 + [14C]O2(g) -17.05 -18.52 -1.47 [14C]O2 + [14C]O[18O](g) -19.43 -21.22 -1.79 [14C]O[18O] + [18O]2(g) -70.33 -72.62 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -23.58 -15.42 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.73 -10.02 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.52 -7.32 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -20.41 -12.72 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -13.48 -16.34 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.43 -12.58 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -64.33 -67.22 -2.89 O2 + O[18O](g) -67.03 -69.92 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +-------------------------------------- +Reading input data for simulation 107. +-------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 106. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-04 + Calcite 4.91e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.03e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.21e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.25e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.51e-06 5.51e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.39e-08 3.39e-08 6.78e-05 + Ca[13C]O[18O]2(s) 6.96e-11 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.76e-14 4.76e-14 9.52e-11 + Ca[14C]O3(s) 1.40e-19 1.40e-19 2.81e-16 + Ca[14C]O2[18O](s) 8.65e-22 8.65e-22 1.73e-18 + Ca[14C]O[18O]2(s) 1.78e-24 1.77e-24 3.55e-21 + Ca[14C][18O]3(s) 1.21e-27 2.14e-28 2.43e-24 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-03 -4.9824 permil + R(13C) 1.11646e-02 -1.3931 permil + R(14C) 2.83787e-16 0.024134 pmc + R(18O) H2O(l) 1.99521e-03 -4.9839 permil + R(18O) OH- 1.92124e-03 -41.871 permil + R(18O) H3O+ 2.04134e-03 18.024 permil + R(13C) CO2(aq) 1.10847e-02 -8.5397 permil + R(14C) CO2(aq) 2.79737e-16 0.023789 pmc + R(18O) CO2(aq) 2.07917e-03 36.89 permil + R(18O) HCO3- 1.99521e-03 -4.9839 permil + R(13C) HCO3- 1.11812e-02 0.085877 permil + R(14C) HCO3- 2.84625e-16 0.024205 pmc + R(18O) CO3-2 1.99521e-03 -4.9839 permil + R(13C) CO3-2 1.11651e-02 -1.3493 permil + R(14C) CO3-2 2.83809e-16 0.024136 pmc + R(13C) CH4(aq) 1.10847e-02 -8.5397 permil + R(14C) CH4(aq) 2.79737e-16 0.023789 pmc + R(18O) Calcite 2.05265e-03 23.663 permil + R(13C) Calcite 1.12033e-02 2.0667 permil + R(14C) Calcite 2.85754e-16 0.024301 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7356e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -6.9944e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.5321e-11 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.520e-05 6.501e-05 + [14C] 1.657e-18 1.652e-18 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.274 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.561e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 27 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 4.810e-17 + CH4 4.810e-17 4.818e-17 -16.318 -16.317 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-06 5.469e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 5.288e-13 + H2 2.644e-13 2.648e-13 -12.578 -12.577 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -67.228 -67.228 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.627 -69.627 0.001 (0) +[13C](-4) 5.332e-19 + [13C]H4 5.332e-19 5.341e-19 -18.273 -18.272 0.001 (0) +[13C](4) 6.520e-05 + H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.111e-06 1.019e-06 -5.954 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-07 9.599e-08 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-08 4.598e-08 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-08 2.191e-08 -7.505 -7.659 -0.155 (0) + CaH[13C]O[18O]O+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-09 2.033e-09 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-10 3.655e-10 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) +[14C](-4) 1.346e-32 + [14C]H4 1.346e-32 1.348e-32 -31.871 -31.870 0.001 (0) +[14C](4) 1.657e-18 + H[14C]O3- 1.339e-18 1.225e-18 -17.873 -17.912 -0.039 (0) + [14C]O2 2.786e-19 2.790e-19 -18.555 -18.554 0.001 (0) + CaH[14C]O3+ 2.827e-20 2.593e-20 -19.549 -19.586 -0.037 (0) + H[14C][18O]O2- 2.671e-21 2.444e-21 -20.573 -20.612 -0.039 (0) + H[14C]O[18O]O- 2.671e-21 2.444e-21 -20.573 -20.612 -0.039 (0) + H[14C]O2[18O]- 2.671e-21 2.444e-21 -20.573 -20.612 -0.039 (0) + Ca[14C]O3 1.550e-21 1.552e-21 -20.810 -20.809 0.001 (0) + [14C]O[18O] 1.158e-21 1.160e-21 -20.936 -20.935 0.001 (0) + [14C]O3-2 7.950e-22 5.569e-22 -21.100 -21.254 -0.155 (0) + CaH[14C]O2[18O]+ 5.640e-23 5.174e-23 -22.249 -22.286 -0.037 (0) + CaH[14C][18O]O2+ 5.640e-23 5.174e-23 -22.249 -22.286 -0.037 (0) + CaH[14C]O[18O]O+ 5.640e-23 5.174e-23 -22.249 -22.286 -0.037 (0) + Ca[14C]O2[18O] 9.276e-24 9.291e-24 -23.033 -23.032 0.001 (0) + H[14C][18O]O[18O]- 5.329e-24 4.876e-24 -23.273 -23.312 -0.039 (0) + H[14C]O[18O]2- 5.329e-24 4.876e-24 -23.273 -23.312 -0.039 (0) + H[14C][18O]2O- 5.329e-24 4.876e-24 -23.273 -23.312 -0.039 (0) + [14C]O2[18O]-2 4.758e-24 3.334e-24 -23.323 -23.477 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.585e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -69.627 -69.627 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.628 -72.628 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -15.41 -18.27 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -22.45 -23.95 -1.50 [14C][18O]2 + [14C]H4(g) -29.01 -31.87 -2.86 [14C]H4 + [14C]O2(g) -17.09 -18.55 -1.47 [14C]O2 + [14C]O[18O](g) -19.47 -21.25 -1.79 [14C]O[18O] + [18O]2(g) -70.34 -72.63 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -23.61 -15.46 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.76 -10.06 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.55 -7.36 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -20.45 -12.76 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -13.46 -16.32 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.43 -12.58 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -64.34 -67.23 -2.89 O2 + O[18O](g) -67.04 -69.93 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +-------------------------------------- +Reading input data for simulation 108. +-------------------------------------- + + END +------------------ +End of simulation. +------------------ + +-------------------------------------- +Reading input data for simulation 109. +-------------------------------------- + + USER_GRAPH 1 Oxygen-18 + -headings Closed--Dissolved Closed--Calcite + -start + 10 PUT(GET(1) + 1, 1) + 20 PLOT_XY RXN*GET(1),ISO("R(18O)"), color=Blue, line_w=0, symbol=Circle + 30 PLOT_XY RXN*GET(1),ISO("R(18O)_Calcite"), color=Black, line_w=0, symbol=Circle + -end + END +------------------ +End of simulation. +------------------ + +-------------------------------------- +Reading input data for simulation 110. +-------------------------------------- + + USER_GRAPH 2 Carbon-13 + -headings Closed--Dissolved Closed--Calcite + -start + 10 PLOT_XY RXN*GET(1),ISO("R(13C)"), color=Blue, line_w=2, symbol=None + 20 PLOT_XY RXN*GET(1),ISO("R(13C)_Calcite"), color=Black, line_w=2, symbol=None + -end + END +------------------ +End of simulation. +------------------ + +-------------------------------------- +Reading input data for simulation 111. +-------------------------------------- + + USER_GRAPH 3 Carbon-14 + -headings Closed--Dissolved Closed--Calcite + -start + 10 PLOT_XY RXN*GET(1),ISO("R(14C)"), color=Blue, line_w=2, symbol=None + 20 PLOT_XY RXN*GET(1),ISO("R(14C)_Calcite"), color=Black, line_w=2, symbol=None + -end + END +------------------ +End of simulation. +------------------ + +-------------------------------------- +Reading input data for simulation 112. +-------------------------------------- + + USER_PRINT + 10 PRINT "Calcite added: ", GET(1), GET(1)*0.0005, RXN + SOLUTION 1 + pH 5 charge + pe 10 + C 2 CO2(g) -1.0 + [13C] -25 # permil + [14C] 100 # pmc + [18O] -5 # permil + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 0 + +-----------------------------------Isotopes------------------------------------ + + Isotope Molality Moles Ratio Units + + C 3.40658e-03 3.40658e-03 + [13C] 3.71341e-05 3.71341e-05 -2.50000e+01 permil + [14C] 4.04942e-15 4.04942e-15 1.00000e+02 pmc + + O 5.54026e+01 5.54026e+01 + [18O] 1.10538e-01 1.10538e-01 -5.00000e+00 permil + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 3.444e-03 3.444e-03 Equilibrium with CO2(g) + +----------------------------Description of solution---------------------------- + + pH = 4.410 Charge balance + pe = 10.000 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 3.919e-05 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.366e-18 + Total CO2 (mol/kg) = 3.444e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.366e-18 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Total H = 1.110126e+02 + Total O = 5.540264e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 3.919e-05 3.891e-05 -4.407 -4.410 -0.003 0.00 + OH- 2.592e-10 2.573e-10 -9.586 -9.590 -0.003 (0) + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -93.357 -93.357 0.000 (0) +C(4) 3.444e-03 + CO2 3.405e-03 3.405e-03 -2.468 -2.468 0.000 (0) + HCO3- 3.919e-05 3.890e-05 -4.407 -4.410 -0.003 (0) +H(0) 2.144e-32 + H2 1.072e-32 1.072e-32 -31.970 -31.970 0.000 (0) +O(0) 7.256e-29 + O2 3.628e-29 3.628e-29 -28.440 -28.440 0.000 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + CH4(g) -90.50 -93.36 -2.86 CH4 + CO2(g) -1.00 -2.47 -1.47 CO2 + H2(g) -28.82 -31.97 -3.15 H2 + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -25.55 -28.44 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +-------------------------------------- +Reading input data for simulation 113. +-------------------------------------- + + INCREMENTAL_REACTIONS true + REACTION 1 + Calcite 9.8283e-001 + Ca[13C]O3(s) 1.1011e-002 + CaCO2[18O](s) 6.0825e-003 + Ca[13C]O2[18O](s) 6.8147e-005 + CaCO[18O]2(s) 1.2548e-005 + Ca[13C]O[18O]2(s) 1.4058e-007 + CaC[18O]3(s) 8.6284e-009 + Ca[13C][18O]3(s) 9.6671e-011 + 0.05 mole in 100 steps + RUN_CELLS + -cells 1 + END +-------------------------- +Beginning of run as cells. +-------------------------- + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 0.00e+00 + Calcite 0.00e+00 0.00e+00 0.00e+00 + CaCO2[18O](s) 0.00e+00 0.00e+00 0.00e+00 + CaCO[18O]2(s) 0.00e+00 0.00e+00 0.00e+00 + CaC[18O]3(s) 0.00e+00 0.00e+00 0.00e+00 + Ca[13C]O3(s) 0.00e+00 0.00e+00 0.00e+00 + Ca[13C]O2[18O](s) 0.00e+00 0.00e+00 0.00e+00 + Ca[13C]O[18O]2(s) 0.00e+00 0.00e+00 0.00e+00 + Ca[13C][18O]3(s) 0.00e+00 0.00e+00 0.00e+00 + Ca[14C]O3(s) 0.00e+00 0.00e+00 0.00e+00 + Ca[14C]O2[18O](s) 0.00e+00 0.00e+00 0.00e+00 + Ca[14C]O[18O]2(s) 0.00e+00 0.00e+00 0.00e+00 + Ca[14C][18O]3(s) 0.00e+00 0.00e+00 0.00e+00 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-03 -4.9991 permil + R(13C) 1.09391e-02 -21.569 permil + R(14C) 1.03804e-12 88.277 pmc + R(18O) H2O(l) 1.99517e-03 -5.0035 permil + R(18O) OH- 1.92120e-03 -41.89 permil + R(18O) H3O+ 2.04130e-03 18.004 permil + R(13C) CO2(aq) 1.09149e-02 -23.725 permil + R(14C) CO2(aq) 1.03345e-12 87.887 pmc + R(18O) CO2(aq) 2.07913e-03 36.87 permil + R(18O) HCO3- 1.99517e-03 -5.0035 permil + R(13C) HCO3- 1.10099e-02 -15.232 permil + R(14C) HCO3- 1.05151e-12 89.423 pmc + R(18O) CO3-2 1.99517e-03 -5.0035 permil + R(13C) CO3-2 1.09941e-02 -16.645 permil + R(14C) CO3-2 1.04849e-12 89.166 pmc + R(13C) CH4(aq) 1.09149e-02 -23.725 permil + R(14C) CH4(aq) 1.03345e-12 87.887 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 4.4409e-13 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 3.6702e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 2.2204e-13 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -4.1078e-12 0 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 3.912e-03 3.901e-03 + Ca 5.014e-04 5.000e-04 + [13C] 4.280e-05 4.267e-05 + [14C] 4.061e-15 4.049e-15 + [18O] 1.109e-01 1.105e-01 + +----------------------------Description of solution---------------------------- + + pH = 5.863 Charge balance + pe = 0.291 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 1.495e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 1.003e-03 + Total CO2 (mol/kg) = 3.912e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.320e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 18 + Total H = 1.110126e+02 + Total O = 5.540414e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.426e-06 1.369e-06 -5.846 -5.863 -0.018 0.00 + OH- 7.606e-09 7.282e-09 -8.119 -8.138 -0.019 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 4.255e-28 + CH4 4.255e-28 4.256e-28 -27.371 -27.371 0.000 (0) +C(4) 3.912e-03 + CO2 2.907e-03 2.908e-03 -2.537 -2.536 0.000 (0) + HCO3- 9.821e-04 9.406e-04 -3.008 -3.027 -0.019 (0) + CO[18O] 1.209e-05 1.209e-05 -4.918 -4.918 0.000 (0) + CaHCO3+ 5.241e-06 5.023e-06 -5.281 -5.299 -0.018 (0) + HC[18O]O2- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) + HCO[18O]O- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) + HCO2[18O]- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) + CO3-2 3.822e-08 3.216e-08 -7.418 -7.493 -0.075 (0) + CaCO3 2.260e-08 2.261e-08 -7.646 -7.646 0.000 (0) + C[18O]2 1.257e-08 1.257e-08 -7.901 -7.901 0.000 (0) + CaHCO2[18O]+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) + CaHC[18O]O2+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) + CaHCO[18O]O+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) +Ca 5.014e-04 + Ca+2 4.961e-04 4.184e-04 -3.304 -3.378 -0.074 (0) + CaHCO3+ 5.241e-06 5.023e-06 -5.281 -5.299 -0.018 (0) + CaH[13C]O3+ 5.770e-08 5.530e-08 -7.239 -7.257 -0.018 (0) + CaCO3 2.260e-08 2.261e-08 -7.646 -7.646 0.000 (0) + CaHCO2[18O]+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) + CaHC[18O]O2+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) + CaHCO[18O]O+ 1.046e-08 1.002e-08 -7.981 -7.999 -0.018 (0) +H(0) 6.986e-16 + H2 3.493e-16 3.494e-16 -15.457 -15.457 0.000 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -61.469 -61.468 0.000 (0) + O[18O] 0.000e+00 0.000e+00 -63.868 -63.867 0.000 (0) +[13C](-4) 4.644e-30 + [13C]H4 4.644e-30 4.646e-30 -29.333 -29.333 0.000 (0) +[13C](4) 4.280e-05 + [13C]O2 3.173e-05 3.174e-05 -4.499 -4.498 0.000 (0) + H[13C]O3- 1.081e-05 1.036e-05 -4.966 -4.985 -0.019 (0) + [13C]O[18O] 1.319e-07 1.320e-07 -6.880 -6.879 0.000 (0) + CaH[13C]O3+ 5.770e-08 5.530e-08 -7.239 -7.257 -0.018 (0) + H[13C]O[18O]O- 2.157e-08 2.066e-08 -7.666 -7.685 -0.019 (0) + H[13C]O2[18O]- 2.157e-08 2.066e-08 -7.666 -7.685 -0.019 (0) + H[13C][18O]O2- 2.157e-08 2.066e-08 -7.666 -7.685 -0.019 (0) + [13C]O3-2 4.202e-10 3.535e-10 -9.377 -9.452 -0.075 (0) + Ca[13C]O3 2.484e-10 2.485e-10 -9.605 -9.605 0.000 (0) + [13C][18O]2 1.372e-10 1.372e-10 -9.863 -9.863 0.000 (0) + CaH[13C]O2[18O]+ 1.151e-10 1.103e-10 -9.939 -9.957 -0.018 (0) + CaH[13C]O[18O]O+ 1.151e-10 1.103e-10 -9.939 -9.957 -0.018 (0) + CaH[13C][18O]O2+ 1.151e-10 1.103e-10 -9.939 -9.957 -0.018 (0) + H[13C][18O]2O- 4.304e-11 4.122e-11 -10.366 -10.385 -0.019 (0) + H[13C][18O]O[18O]- 4.304e-11 4.122e-11 -10.366 -10.385 -0.019 (0) + H[13C]O[18O]2- 4.304e-11 4.122e-11 -10.366 -10.385 -0.019 (0) +[14C](-4) 4.397e-40 + [14C]H4 4.397e-40 4.398e-40 -39.357 -39.357 0.000 (0) +[14C](4) 4.061e-15 + [14C]O2 3.004e-15 3.005e-15 -14.522 -14.522 0.000 (0) + H[14C]O3- 1.033e-15 9.890e-16 -14.986 -15.005 -0.019 (0) + [14C]O[18O] 1.249e-17 1.250e-17 -16.903 -16.903 0.000 (0) + CaH[14C]O3+ 5.511e-18 5.281e-18 -17.259 -17.277 -0.018 (0) + H[14C][18O]O2- 2.060e-18 1.973e-18 -17.686 -17.705 -0.019 (0) + H[14C]O[18O]O- 2.060e-18 1.973e-18 -17.686 -17.705 -0.019 (0) + H[14C]O2[18O]- 2.060e-18 1.973e-18 -17.686 -17.705 -0.019 (0) + [14C]O3-2 4.008e-20 3.372e-20 -19.397 -19.472 -0.075 (0) + Ca[14C]O3 2.369e-20 2.370e-20 -19.625 -19.625 0.000 (0) + [14C][18O]2 1.299e-20 1.299e-20 -19.887 -19.886 0.000 (0) + CaH[14C]O2[18O]+ 1.099e-20 1.054e-20 -19.959 -19.977 -0.018 (0) + CaH[14C][18O]O2+ 1.099e-20 1.054e-20 -19.959 -19.977 -0.018 (0) + CaH[14C]O[18O]O+ 1.099e-20 1.054e-20 -19.959 -19.977 -0.018 (0) + H[14C]O[18O]2- 4.111e-21 3.937e-21 -20.386 -20.405 -0.019 (0) + H[14C][18O]O[18O]- 4.111e-21 3.937e-21 -20.386 -20.405 -0.019 (0) + H[14C][18O]2O- 4.111e-21 3.937e-21 -20.386 -20.405 -0.019 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + CO[18O] 1.209e-05 1.209e-05 -4.918 -4.918 0.000 (0) + HCO[18O]O- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) + HCO2[18O]- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) + HC[18O]O2- 1.959e-06 1.877e-06 -5.708 -5.727 -0.019 (0) + [13C]O[18O] 1.319e-07 1.320e-07 -6.880 -6.879 0.000 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -63.868 -63.867 0.000 (0) + [18O]2 0.000e+00 0.000e+00 -66.869 -66.868 0.000 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.40 -9.90 -1.50 [13C][18O]2 + [13C]H4(g) -26.47 -29.33 -2.86 [13C]H4 + [13C]O2(g) -3.03 -4.50 -1.47 [13C]O2 + [13C]O[18O](g) -5.41 -7.20 -1.79 [13C]O[18O] + [14C][18O]2(g) -18.42 -19.92 -1.50 [14C][18O]2 + [14C]H4(g) -36.50 -39.36 -2.86 [14C]H4 + [14C]O2(g) -13.05 -14.52 -1.47 [14C]O2 + [14C]O[18O](g) -15.44 -17.22 -1.79 [14C]O[18O] + [18O]2(g) -64.58 -66.87 -2.29 [18O]2 + C[18O]2(g) -6.43 -7.94 -1.50 C[18O]2 + Ca[13C][18O]3(s) -12.41 -4.25 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -6.56 1.15 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -4.35 3.85 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -9.25 -1.55 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.43 -14.28 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.58 -8.88 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.37 -6.18 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.27 -11.58 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -10.45 -2.29 8.16 CaC[18O]3 + CaCO2[18O](s) -4.60 3.11 7.71 CaCO2[18O] + CaCO[18O]2(s) -7.29 0.41 7.70 CaCO[18O]2 + Calcite -2.39 -10.87 -8.48 CaCO3 + CH4(g) -24.51 -27.37 -2.86 CH4 + CO2(g) -1.07 -2.54 -1.47 CO2 + CO[18O](g) -3.45 -5.24 -1.79 CO[18O] + H2(g) -12.31 -15.46 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -58.58 -61.47 -2.89 O2 + O[18O](g) -61.28 -64.17 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 2. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 0.00e+00 + Calcite 0.00e+00 0.00e+00 0.00e+00 + CaCO2[18O](s) 0.00e+00 0.00e+00 0.00e+00 + CaCO[18O]2(s) 0.00e+00 0.00e+00 0.00e+00 + CaC[18O]3(s) 0.00e+00 0.00e+00 0.00e+00 + Ca[13C]O3(s) 0.00e+00 0.00e+00 0.00e+00 + Ca[13C]O2[18O](s) 0.00e+00 0.00e+00 0.00e+00 + Ca[13C]O[18O]2(s) 0.00e+00 0.00e+00 0.00e+00 + Ca[13C][18O]3(s) 0.00e+00 0.00e+00 0.00e+00 + Ca[14C]O3(s) 0.00e+00 0.00e+00 0.00e+00 + Ca[14C]O2[18O](s) 0.00e+00 0.00e+00 0.00e+00 + Ca[14C]O[18O]2(s) 0.00e+00 0.00e+00 0.00e+00 + Ca[14C][18O]3(s) 0.00e+00 0.00e+00 0.00e+00 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-03 -4.9982 permil + R(13C) 1.09688e-02 -18.909 permil + R(14C) 9.21264e-13 78.346 pmc + R(18O) H2O(l) 1.99517e-03 -5.0019 permil + R(18O) OH- 1.92120e-03 -41.889 permil + R(18O) H3O+ 2.04131e-03 18.006 permil + R(18O) O2(aq) 1.99517e-03 -5.0019 permil + R(13C) CO2(aq) 1.09260e-02 -22.736 permil + R(14C) CO2(aq) 9.14074e-13 77.735 pmc + R(18O) CO2(aq) 2.07914e-03 36.872 permil + R(18O) HCO3- 1.99517e-03 -5.0019 permil + R(13C) HCO3- 1.10211e-02 -14.234 permil + R(14C) HCO3- 9.30048e-13 79.093 pmc + R(18O) CO3-2 1.99517e-03 -5.0019 permil + R(13C) CO3-2 1.10052e-02 -15.648 permil + R(14C) CO3-2 9.27381e-13 78.866 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2563e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-13 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.2307e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 4.408e-03 4.396e-03 + Ca 1.003e-03 1.000e-03 + [13C] 4.835e-05 4.821e-05 + [14C] 4.061e-15 4.049e-15 + [18O] 1.109e-01 1.105e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.235 Charge balance + pe = 11.669 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 2.970e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 2.006e-03 + Total CO2 (mol/kg) = 4.408e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.429e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 16 + Total H = 1.110126e+02 + Total O = 5.540564e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 6.146e-07 5.816e-07 -6.211 -6.235 -0.024 0.00 + OH- 1.821e-08 1.714e-08 -7.740 -7.766 -0.026 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -121.450 -121.450 0.000 (0) +C(4) 4.408e-03 + CO2 2.414e-03 2.416e-03 -2.617 -2.617 0.000 (0) + HCO3- 1.953e-03 1.840e-03 -2.709 -2.735 -0.026 (0) + CaHCO3+ 1.936e-05 1.827e-05 -4.713 -4.738 -0.025 (0) + CO[18O] 1.004e-05 1.005e-05 -4.998 -4.998 0.000 (0) + HCO[18O]O- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) + HCO2[18O]- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) + HC[18O]O2- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) + CaCO3 1.934e-07 1.935e-07 -6.714 -6.713 0.000 (0) + CO3-2 1.880e-07 1.481e-07 -6.726 -6.830 -0.104 (0) + CaHCO2[18O]+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0) + CaHC[18O]O2+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0) + CaHCO[18O]O+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0) + C[18O]2 1.044e-08 1.044e-08 -7.981 -7.981 0.000 (0) + HCO[18O]2- 7.773e-09 7.323e-09 -8.109 -8.135 -0.026 (0) + HC[18O]O[18O]- 7.773e-09 7.323e-09 -8.109 -8.135 -0.026 (0) + HC[18O]2O- 7.773e-09 7.323e-09 -8.109 -8.135 -0.026 (0) +Ca 1.003e-03 + Ca+2 9.830e-04 7.781e-04 -3.007 -3.109 -0.102 (0) + CaHCO3+ 1.936e-05 1.827e-05 -4.713 -4.738 -0.025 (0) + CaH[13C]O3+ 2.134e-07 2.013e-07 -6.671 -6.696 -0.025 (0) + CaCO3 1.934e-07 1.935e-07 -6.714 -6.713 0.000 (0) + CaHCO2[18O]+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0) + CaHC[18O]O2+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0) + CaHCO[18O]O+ 3.863e-08 3.644e-08 -7.413 -7.438 -0.025 (0) + Ca[13C]O3 2.128e-09 2.130e-09 -8.672 -8.672 0.000 (0) + CaCO2[18O] 1.158e-09 1.158e-09 -8.936 -8.936 0.000 (0) +H(0) 2.210e-39 + H2 1.105e-39 1.106e-39 -38.957 -38.956 0.000 (0) +O(0) 6.812e-15 + O2 3.393e-15 3.395e-15 -14.469 -14.469 0.000 (0) + O[18O] 1.354e-17 1.355e-17 -16.868 -16.868 0.000 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -123.412 -123.412 0.000 (0) +[13C](4) 4.835e-05 + [13C]O2 2.638e-05 2.639e-05 -4.579 -4.578 0.000 (0) + H[13C]O3- 2.152e-05 2.027e-05 -4.667 -4.693 -0.026 (0) + CaH[13C]O3+ 2.134e-07 2.013e-07 -6.671 -6.696 -0.025 (0) + [13C]O[18O] 1.097e-07 1.098e-07 -6.960 -6.960 0.000 (0) + H[13C]O2[18O]- 4.294e-08 4.045e-08 -7.367 -7.393 -0.026 (0) + H[13C][18O]O2- 4.294e-08 4.045e-08 -7.367 -7.393 -0.026 (0) + H[13C]O[18O]O- 4.294e-08 4.045e-08 -7.367 -7.393 -0.026 (0) + Ca[13C]O3 2.128e-09 2.130e-09 -8.672 -8.672 0.000 (0) + [13C]O3-2 2.069e-09 1.629e-09 -8.684 -8.788 -0.104 (0) + CaH[13C]O2[18O]+ 4.258e-10 4.016e-10 -9.371 -9.396 -0.025 (0) + CaH[13C]O[18O]O+ 4.258e-10 4.016e-10 -9.371 -9.396 -0.025 (0) + CaH[13C][18O]O2+ 4.258e-10 4.016e-10 -9.371 -9.396 -0.025 (0) + [13C][18O]2 1.140e-10 1.141e-10 -9.943 -9.943 0.000 (0) + H[13C][18O]2O- 8.566e-11 8.070e-11 -10.067 -10.093 -0.026 (0) + H[13C][18O]O[18O]- 8.566e-11 8.070e-11 -10.067 -10.093 -0.026 (0) + H[13C]O[18O]2- 8.566e-11 8.070e-11 -10.067 -10.093 -0.026 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -133.489 -133.489 0.000 (0) +[14C](4) 4.061e-15 + [14C]O2 2.207e-15 2.208e-15 -14.656 -14.656 0.000 (0) + H[14C]O3- 1.816e-15 1.711e-15 -14.741 -14.767 -0.026 (0) + CaH[14C]O3+ 1.801e-17 1.699e-17 -16.745 -16.770 -0.025 (0) + [14C]O[18O] 9.176e-18 9.182e-18 -17.037 -17.037 0.000 (0) + H[14C]O[18O]O- 3.623e-18 3.413e-18 -17.441 -17.467 -0.026 (0) + H[14C]O2[18O]- 3.623e-18 3.413e-18 -17.441 -17.467 -0.026 (0) + H[14C][18O]O2- 3.623e-18 3.413e-18 -17.441 -17.467 -0.026 (0) + Ca[14C]O3 1.794e-19 1.795e-19 -18.746 -18.746 0.000 (0) + [14C]O3-2 1.743e-19 1.373e-19 -18.759 -18.862 -0.104 (0) + CaH[14C]O[18O]O+ 3.593e-20 3.389e-20 -19.445 -19.470 -0.025 (0) + CaH[14C]O2[18O]+ 3.593e-20 3.389e-20 -19.445 -19.470 -0.025 (0) + CaH[14C][18O]O2+ 3.593e-20 3.389e-20 -19.445 -19.470 -0.025 (0) + [14C][18O]2 9.539e-21 9.545e-21 -20.021 -20.020 0.000 (0) + H[14C][18O]O[18O]- 7.229e-21 6.810e-21 -20.141 -20.167 -0.026 (0) + H[14C][18O]2O- 7.229e-21 6.810e-21 -20.141 -20.167 -0.026 (0) + H[14C]O[18O]2- 7.229e-21 6.810e-21 -20.141 -20.167 -0.026 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + CO[18O] 1.004e-05 1.005e-05 -4.998 -4.998 0.000 (0) + HCO2[18O]- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) + HC[18O]O2- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) + HCO[18O]O- 3.896e-06 3.670e-06 -5.409 -5.435 -0.026 (0) +[18O](0) 1.356e-17 + O[18O] 1.354e-17 1.355e-17 -16.868 -16.868 0.000 (0) + [18O]2 1.351e-20 1.351e-20 -19.869 -19.869 0.000 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.48 -9.98 -1.50 [13C][18O]2 + [13C]H4(g) -120.55 -123.41 -2.86 [13C]H4 + [13C]O2(g) -3.11 -4.58 -1.47 [13C]O2 + [13C]O[18O](g) -5.49 -7.28 -1.79 [13C]O[18O] + [14C][18O]2(g) -18.55 -20.06 -1.50 [14C][18O]2 + [14C]H4(g) -130.63 -133.49 -2.86 [14C]H4 + [14C]O2(g) -13.19 -14.66 -1.47 [14C]O2 + [14C]O[18O](g) -15.57 -17.36 -1.79 [14C]O[18O] + [18O]2(g) -17.58 -19.87 -2.29 [18O]2 + C[18O]2(g) -6.51 -8.02 -1.50 C[18O]2 + Ca[13C][18O]3(s) -11.48 -3.32 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -5.63 2.08 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -3.42 4.78 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -8.31 -0.62 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.55 -13.40 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.70 -8.00 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.49 -5.30 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.39 -10.70 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -9.52 -1.36 8.16 CaC[18O]3 + CaCO2[18O](s) -3.67 4.04 7.71 CaCO2[18O] + CaCO[18O]2(s) -6.36 1.34 7.70 CaCO[18O]2 + Calcite -1.46 -9.94 -8.48 CaCO3 + CH4(g) -118.59 -121.45 -2.86 CH4 + CO2(g) -1.15 -2.62 -1.47 CO2 + CO[18O](g) -3.53 -5.32 -1.79 CO[18O] + H2(g) -35.81 -38.96 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.58 -14.47 -2.89 O2 + O[18O](g) -14.28 -17.17 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 3. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 0.00e+00 + Calcite 0.00e+00 0.00e+00 0.00e+00 + CaCO2[18O](s) 0.00e+00 0.00e+00 0.00e+00 + CaCO[18O]2(s) 0.00e+00 0.00e+00 0.00e+00 + CaC[18O]3(s) 0.00e+00 0.00e+00 0.00e+00 + Ca[13C]O3(s) 0.00e+00 0.00e+00 0.00e+00 + Ca[13C]O2[18O](s) 0.00e+00 0.00e+00 0.00e+00 + Ca[13C]O[18O]2(s) 0.00e+00 0.00e+00 0.00e+00 + Ca[13C][18O]3(s) 0.00e+00 0.00e+00 0.00e+00 + Ca[14C]O3(s) 0.00e+00 0.00e+00 0.00e+00 + Ca[14C]O2[18O](s) 0.00e+00 0.00e+00 0.00e+00 + Ca[14C]O[18O]2(s) 0.00e+00 0.00e+00 0.00e+00 + Ca[14C][18O]3(s) 0.00e+00 0.00e+00 0.00e+00 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-03 -4.9973 permil + R(13C) 1.09925e-02 -16.788 permil + R(14C) 8.28108e-13 70.424 pmc + R(18O) H2O(l) 1.99517e-03 -5.0002 permil + R(18O) OH- 1.92121e-03 -41.887 permil + R(18O) H3O+ 2.04131e-03 18.007 permil + R(18O) O2(aq) 1.99517e-03 -5.0002 permil + R(13C) CO2(aq) 1.09348e-02 -21.949 permil + R(14C) CO2(aq) 8.19422e-13 69.685 pmc + R(18O) CO2(aq) 2.07914e-03 36.873 permil + R(18O) HCO3- 1.99517e-03 -5.0002 permil + R(13C) HCO3- 1.10299e-02 -13.44 permil + R(14C) HCO3- 8.33742e-13 70.903 pmc + R(18O) CO3-2 1.99517e-03 -5.0002 permil + R(13C) CO3-2 1.10141e-02 -14.856 permil + R(14C) CO3-2 8.31350e-13 70.7 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2328e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -2.4686e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 4.904e-03 4.890e-03 + Ca 1.504e-03 1.500e-03 + [13C] 5.391e-05 5.375e-05 + [14C] 4.061e-15 4.049e-15 + [18O] 1.109e-01 1.105e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.503 Charge balance + pe = 11.530 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 4.428e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 3.009e-03 + Total CO2 (mol/kg) = 4.904e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.478e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 4 + Total H = 1.110126e+02 + Total O = 5.540714e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 3.351e-07 3.139e-07 -6.475 -6.503 -0.028 0.00 + OH- 3.415e-08 3.176e-08 -7.467 -7.498 -0.032 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -122.581 -122.581 0.000 (0) +C(4) 4.904e-03 + HCO3- 2.915e-03 2.713e-03 -2.535 -2.567 -0.031 (0) + CO2 1.921e-03 1.923e-03 -2.716 -2.716 0.000 (0) + CaHCO3+ 4.102e-05 3.825e-05 -4.387 -4.417 -0.030 (0) + CO[18O] 7.989e-06 7.997e-06 -5.097 -5.097 0.000 (0) + HCO2[18O]- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) + HC[18O]O2- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) + HCO[18O]O- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) + CaCO3 7.501e-07 7.509e-07 -6.125 -6.124 0.000 (0) + CO3-2 5.390e-07 4.046e-07 -6.268 -6.393 -0.125 (0) + CaHCO2[18O]+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0) + CaHCO[18O]O+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0) + CaHC[18O]O2+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0) + HC[18O]2O- 1.160e-08 1.080e-08 -7.935 -7.967 -0.031 (0) + HCO[18O]2- 1.160e-08 1.080e-08 -7.935 -7.967 -0.031 (0) + HC[18O]O[18O]- 1.160e-08 1.080e-08 -7.935 -7.967 -0.031 (0) + C[18O]2 8.305e-09 8.314e-09 -8.081 -8.080 0.000 (0) +Ca 1.504e-03 + Ca+2 1.462e-03 1.105e-03 -2.835 -2.957 -0.122 (0) + CaHCO3+ 4.102e-05 3.825e-05 -4.387 -4.417 -0.030 (0) + CaCO3 7.501e-07 7.509e-07 -6.125 -6.124 0.000 (0) + CaH[13C]O3+ 4.525e-07 4.219e-07 -6.344 -6.375 -0.030 (0) + CaHCO2[18O]+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0) + CaHC[18O]O2+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0) + CaHCO[18O]O+ 8.184e-08 7.632e-08 -7.087 -7.117 -0.030 (0) + Ca[13C]O3 8.262e-09 8.270e-09 -8.083 -8.082 0.000 (0) + CaCO2[18O] 4.490e-09 4.494e-09 -8.348 -8.347 0.000 (0) +H(0) 1.220e-39 + H2 6.100e-40 6.106e-40 -39.215 -39.214 0.000 (0) +O(0) 2.234e-14 + O2 1.112e-14 1.114e-14 -13.954 -13.953 0.000 (0) + O[18O] 4.439e-17 4.443e-17 -16.353 -16.352 0.000 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -124.542 -124.542 0.000 (0) +[13C](4) 5.391e-05 + H[13C]O3- 3.215e-05 2.993e-05 -4.493 -4.524 -0.031 (0) + [13C]O2 2.101e-05 2.103e-05 -4.678 -4.677 0.000 (0) + CaH[13C]O3+ 4.525e-07 4.219e-07 -6.344 -6.375 -0.030 (0) + [13C]O[18O] 8.736e-08 8.745e-08 -7.059 -7.058 0.000 (0) + H[13C]O2[18O]- 6.415e-08 5.971e-08 -7.193 -7.224 -0.031 (0) + H[13C][18O]O2- 6.415e-08 5.971e-08 -7.193 -7.224 -0.031 (0) + H[13C]O[18O]O- 6.415e-08 5.971e-08 -7.193 -7.224 -0.031 (0) + Ca[13C]O3 8.262e-09 8.270e-09 -8.083 -8.082 0.000 (0) + [13C]O3-2 5.937e-09 4.456e-09 -8.226 -8.351 -0.125 (0) + CaH[13C]O[18O]O+ 9.027e-10 8.418e-10 -9.044 -9.075 -0.030 (0) + CaH[13C][18O]O2+ 9.027e-10 8.418e-10 -9.044 -9.075 -0.030 (0) + CaH[13C]O2[18O]+ 9.027e-10 8.418e-10 -9.044 -9.075 -0.030 (0) + H[13C]O[18O]2- 1.280e-10 1.191e-10 -9.893 -9.924 -0.031 (0) + H[13C][18O]2O- 1.280e-10 1.191e-10 -9.893 -9.924 -0.031 (0) + H[13C][18O]O[18O]- 1.280e-10 1.191e-10 -9.893 -9.924 -0.031 (0) + [13C][18O]2 9.082e-11 9.091e-11 -10.042 -10.041 0.000 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -134.668 -134.667 0.000 (0) +[14C](4) 4.061e-15 + H[14C]O3- 2.430e-15 2.262e-15 -14.614 -14.645 -0.031 (0) + [14C]O2 1.574e-15 1.576e-15 -14.803 -14.802 0.000 (0) + CaH[14C]O3+ 3.420e-17 3.189e-17 -16.466 -16.496 -0.030 (0) + [14C]O[18O] 6.547e-18 6.553e-18 -17.184 -17.184 0.000 (0) + H[14C]O[18O]O- 4.849e-18 4.513e-18 -17.314 -17.346 -0.031 (0) + H[14C]O2[18O]- 4.849e-18 4.513e-18 -17.314 -17.346 -0.031 (0) + H[14C][18O]O2- 4.849e-18 4.513e-18 -17.314 -17.346 -0.031 (0) + Ca[14C]O3 6.236e-19 6.242e-19 -18.205 -18.205 0.000 (0) + [14C]O3-2 4.481e-19 3.364e-19 -18.349 -18.473 -0.125 (0) + CaH[14C]O2[18O]+ 6.824e-20 6.363e-20 -19.166 -19.196 -0.030 (0) + CaH[14C][18O]O2+ 6.824e-20 6.363e-20 -19.166 -19.196 -0.030 (0) + CaH[14C]O[18O]O+ 6.824e-20 6.363e-20 -19.166 -19.196 -0.030 (0) + H[14C]O[18O]2- 9.674e-21 9.005e-21 -20.014 -20.046 -0.031 (0) + H[14C][18O]O[18O]- 9.674e-21 9.005e-21 -20.014 -20.046 -0.031 (0) + H[14C][18O]2O- 9.674e-21 9.005e-21 -20.014 -20.046 -0.031 (0) + [14C][18O]2 6.806e-21 6.813e-21 -20.167 -20.167 0.000 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + CO[18O] 7.989e-06 7.997e-06 -5.097 -5.097 0.000 (0) + HC[18O]O2- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) + HCO[18O]O- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) + HCO2[18O]- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) +[18O](0) 4.448e-17 + O[18O] 4.439e-17 4.443e-17 -16.353 -16.352 0.000 (0) + [18O]2 4.428e-20 4.433e-20 -19.354 -19.353 0.000 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.57 -10.08 -1.50 [13C][18O]2 + [13C]H4(g) -121.68 -124.54 -2.86 [13C]H4 + [13C]O2(g) -3.21 -4.68 -1.47 [13C]O2 + [13C]O[18O](g) -5.59 -7.38 -1.79 [13C]O[18O] + [14C][18O]2(g) -18.70 -20.20 -1.50 [14C][18O]2 + [14C]H4(g) -131.81 -134.67 -2.86 [14C]H4 + [14C]O2(g) -13.33 -14.80 -1.47 [14C]O2 + [14C]O[18O](g) -15.72 -17.50 -1.79 [14C]O[18O] + [18O]2(g) -17.06 -19.35 -2.29 [18O]2 + C[18O]2(g) -6.61 -8.12 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.89 -2.73 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -5.04 2.67 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -2.83 5.37 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -7.72 -0.03 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.01 -12.86 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.16 -7.46 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.95 -4.76 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.85 -10.16 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.93 -0.77 8.16 CaC[18O]3 + CaCO2[18O](s) -3.08 4.63 7.71 CaCO2[18O] + CaCO[18O]2(s) -5.77 1.93 7.70 CaCO[18O]2 + Calcite -0.87 -9.35 -8.48 CaCO3 + CH4(g) -119.72 -122.58 -2.86 CH4 + CO2(g) -1.25 -2.72 -1.47 CO2 + CO[18O](g) -3.63 -5.42 -1.79 CO[18O] + H2(g) -36.06 -39.21 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.06 -13.95 -2.89 O2 + O[18O](g) -13.76 -16.65 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 4. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 0.00e+00 + Calcite 0.00e+00 0.00e+00 0.00e+00 + CaCO2[18O](s) 0.00e+00 0.00e+00 0.00e+00 + CaCO[18O]2(s) 0.00e+00 0.00e+00 0.00e+00 + CaC[18O]3(s) 0.00e+00 0.00e+00 0.00e+00 + Ca[13C]O3(s) 0.00e+00 0.00e+00 0.00e+00 + Ca[13C]O2[18O](s) 0.00e+00 0.00e+00 0.00e+00 + Ca[13C]O[18O]2(s) 0.00e+00 0.00e+00 0.00e+00 + Ca[13C][18O]3(s) 0.00e+00 0.00e+00 0.00e+00 + Ca[14C]O3(s) 0.00e+00 0.00e+00 0.00e+00 + Ca[14C]O2[18O](s) 0.00e+00 0.00e+00 0.00e+00 + Ca[14C]O[18O]2(s) 0.00e+00 0.00e+00 0.00e+00 + Ca[14C][18O]3(s) 0.00e+00 0.00e+00 0.00e+00 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-03 -4.9963 permil + R(13C) 1.10119e-02 -15.056 permil + R(14C) 7.52061e-13 63.957 pmc + R(18O) H2O(l) 1.99518e-03 -4.9985 permil + R(18O) OH- 1.92121e-03 -41.886 permil + R(18O) H3O+ 2.04131e-03 18.009 permil + R(18O) O2(aq) 1.99518e-03 -4.9985 permil + R(13C) CO2(aq) 1.09420e-02 -21.306 permil + R(14C) CO2(aq) 7.42536e-13 63.147 pmc + R(18O) CO2(aq) 2.07914e-03 36.875 permil + R(18O) HCO3- 1.99518e-03 -4.9985 permil + R(13C) HCO3- 1.10372e-02 -12.791 permil + R(14C) HCO3- 7.55512e-13 64.25 pmc + R(18O) CO3-2 1.99518e-03 -4.9985 permil + R(13C) CO3-2 1.10214e-02 -14.208 permil + R(14C) CO3-2 7.53345e-13 64.066 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2734e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 1.5543e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.9482e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.400e-03 5.384e-03 + Ca 2.006e-03 2.000e-03 + [13C] 5.947e-05 5.929e-05 + [14C] 4.061e-15 4.049e-15 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.750 Charge balance + pe = 11.307 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 5.871e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.012e-03 + Total CO2 (mol/kg) = 5.400e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.536e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 4 + Total H = 1.110126e+02 + Total O = 5.540863e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.914e-07 1.778e-07 -6.718 -6.750 -0.032 0.00 + OH- 6.090e-08 5.607e-08 -7.215 -7.251 -0.036 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -122.902 -122.902 0.001 (0) +C(4) 5.400e-03 + HCO3- 3.868e-03 3.565e-03 -2.413 -2.448 -0.035 (0) + CO2 1.430e-03 1.432e-03 -2.845 -2.844 0.001 (0) + CaHCO3+ 6.931e-05 6.403e-05 -4.159 -4.194 -0.034 (0) + HCO2[18O]- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0) + HC[18O]O2- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0) + HCO[18O]O- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0) + CO[18O] 5.945e-06 5.953e-06 -5.226 -5.225 0.001 (0) + CaCO3 2.216e-06 2.219e-06 -5.654 -5.654 0.001 (0) + CO3-2 1.300e-06 9.385e-07 -5.886 -6.028 -0.142 (0) + CaHCO2[18O]+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) + CaHC[18O]O2+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) + CaHCO[18O]O+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) + HC[18O]2O- 1.540e-08 1.419e-08 -7.813 -7.848 -0.035 (0) + HCO[18O]2- 1.540e-08 1.419e-08 -7.813 -7.848 -0.035 (0) + HC[18O]O[18O]- 1.540e-08 1.419e-08 -7.813 -7.848 -0.035 (0) + CaCO2[18O] 1.326e-08 1.328e-08 -7.877 -7.877 0.001 (0) + CO2[18O]-2 7.783e-09 5.618e-09 -8.109 -8.250 -0.142 (0) + C[18O]2 6.180e-09 6.189e-09 -8.209 -8.208 0.001 (0) +Ca 2.006e-03 + Ca+2 1.933e-03 1.407e-03 -2.714 -2.852 -0.138 (0) + CaHCO3+ 6.931e-05 6.403e-05 -4.159 -4.194 -0.034 (0) + CaCO3 2.216e-06 2.219e-06 -5.654 -5.654 0.001 (0) + CaH[13C]O3+ 7.650e-07 7.067e-07 -6.116 -6.151 -0.034 (0) + CaHCO2[18O]+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) + CaHC[18O]O2+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) + CaHCO[18O]O+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) + Ca[13C]O3 2.442e-08 2.445e-08 -7.612 -7.612 0.001 (0) + CaCO2[18O] 1.326e-08 1.328e-08 -7.877 -7.877 0.001 (0) +H(0) 1.092e-39 + H2 5.458e-40 5.465e-40 -39.263 -39.262 0.001 (0) +O(0) 2.787e-14 + O2 1.388e-14 1.390e-14 -13.858 -13.857 0.001 (0) + O[18O] 5.539e-17 5.547e-17 -16.257 -16.256 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -124.863 -124.863 0.001 (0) +[13C](4) 5.947e-05 + H[13C]O3- 4.269e-05 3.935e-05 -4.370 -4.405 -0.035 (0) + [13C]O2 1.564e-05 1.566e-05 -4.806 -4.805 0.001 (0) + CaH[13C]O3+ 7.650e-07 7.067e-07 -6.116 -6.151 -0.034 (0) + H[13C]O2[18O]- 8.518e-08 7.851e-08 -7.070 -7.105 -0.035 (0) + H[13C][18O]O2- 8.518e-08 7.851e-08 -7.070 -7.105 -0.035 (0) + H[13C]O[18O]O- 8.518e-08 7.851e-08 -7.070 -7.105 -0.035 (0) + [13C]O[18O] 6.505e-08 6.514e-08 -7.187 -7.186 0.001 (0) + Ca[13C]O3 2.442e-08 2.445e-08 -7.612 -7.612 0.001 (0) + [13C]O3-2 1.433e-08 1.034e-08 -7.844 -7.985 -0.142 (0) + CaH[13C][18O]O2+ 1.526e-09 1.410e-09 -8.816 -8.851 -0.034 (0) + CaH[13C]O2[18O]+ 1.526e-09 1.410e-09 -8.816 -8.851 -0.034 (0) + CaH[13C]O[18O]O+ 1.526e-09 1.410e-09 -8.816 -8.851 -0.034 (0) + H[13C]O[18O]2- 1.699e-10 1.566e-10 -9.770 -9.805 -0.035 (0) + H[13C][18O]2O- 1.699e-10 1.566e-10 -9.770 -9.805 -0.035 (0) + H[13C][18O]O[18O]- 1.699e-10 1.566e-10 -9.770 -9.805 -0.035 (0) + Ca[13C]O2[18O] 1.462e-10 1.464e-10 -9.835 -9.835 0.001 (0) + [13C]O2[18O]-2 8.578e-11 6.191e-11 -10.067 -10.208 -0.142 (0) + [13C][18O]2 6.763e-11 6.772e-11 -10.170 -10.169 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -135.032 -135.031 0.001 (0) +[14C](4) 4.061e-15 + H[14C]O3- 2.922e-15 2.694e-15 -14.534 -14.570 -0.035 (0) + [14C]O2 1.062e-15 1.063e-15 -14.974 -14.973 0.001 (0) + CaH[14C]O3+ 5.236e-17 4.837e-17 -16.281 -16.315 -0.034 (0) + H[14C][18O]O2- 5.831e-18 5.374e-18 -17.234 -17.270 -0.035 (0) + H[14C]O[18O]O- 5.831e-18 5.374e-18 -17.234 -17.270 -0.035 (0) + H[14C]O2[18O]- 5.831e-18 5.374e-18 -17.234 -17.270 -0.035 (0) + [14C]O[18O] 4.414e-18 4.420e-18 -17.355 -17.355 0.001 (0) + Ca[14C]O3 1.669e-18 1.671e-18 -17.777 -17.777 0.001 (0) + [14C]O3-2 9.796e-19 7.070e-19 -18.009 -18.151 -0.142 (0) + CaH[14C]O2[18O]+ 1.045e-19 9.651e-20 -18.981 -19.015 -0.034 (0) + CaH[14C][18O]O2+ 1.045e-19 9.651e-20 -18.981 -19.015 -0.034 (0) + CaH[14C]O[18O]O+ 1.045e-19 9.651e-20 -18.981 -19.015 -0.034 (0) + H[14C][18O]O[18O]- 1.163e-20 1.072e-20 -19.934 -19.970 -0.035 (0) + H[14C][18O]2O- 1.163e-20 1.072e-20 -19.934 -19.970 -0.035 (0) + H[14C]O[18O]2- 1.163e-20 1.072e-20 -19.934 -19.970 -0.035 (0) + Ca[14C]O2[18O] 9.991e-21 1.000e-20 -20.000 -20.000 0.001 (0) + [14C]O2[18O]-2 5.863e-21 4.232e-21 -20.232 -20.373 -0.142 (0) + [14C][18O]2 4.589e-21 4.595e-21 -20.338 -20.338 0.001 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0) + HC[18O]O2- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0) + HCO[18O]O- 7.717e-06 7.113e-06 -5.113 -5.148 -0.035 (0) + CO[18O] 5.945e-06 5.953e-06 -5.226 -5.225 0.001 (0) + CaHCO2[18O]+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) + CaHCO[18O]O+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) + CaHC[18O]O2+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) +[18O](0) 5.550e-17 + O[18O] 5.539e-17 5.547e-17 -16.257 -16.256 0.001 (0) + [18O]2 5.526e-20 5.533e-20 -19.258 -19.257 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.70 -10.21 -1.50 [13C][18O]2 + [13C]H4(g) -122.00 -124.86 -2.86 [13C]H4 + [13C]O2(g) -3.34 -4.81 -1.47 [13C]O2 + [13C]O[18O](g) -5.72 -7.51 -1.79 [13C]O[18O] + [14C][18O]2(g) -18.87 -20.37 -1.50 [14C][18O]2 + [14C]H4(g) -132.17 -135.03 -2.86 [14C]H4 + [14C]O2(g) -13.50 -14.97 -1.47 [14C]O2 + [14C]O[18O](g) -15.89 -17.67 -1.79 [14C]O[18O] + [18O]2(g) -16.97 -19.26 -2.29 [18O]2 + C[18O]2(g) -6.74 -8.24 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.42 -2.26 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.57 3.14 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -2.36 5.84 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -7.25 0.44 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.58 -12.43 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.73 -7.03 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.52 -4.33 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.42 -9.73 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.46 -0.30 8.16 CaC[18O]3 + CaCO2[18O](s) -2.61 5.10 7.71 CaCO2[18O] + CaCO[18O]2(s) -5.30 2.40 7.70 CaCO[18O]2 + Calcite -0.40 -8.88 -8.48 CaCO3 + CH4(g) -120.04 -122.90 -2.86 CH4 + CO2(g) -1.38 -2.84 -1.47 CO2 + CO[18O](g) -3.76 -5.54 -1.79 CO[18O] + H2(g) -36.11 -39.26 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.96 -13.86 -2.89 O2 + O[18O](g) -13.66 -16.56 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 5. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.60e-05 + Calcite 5.50e-05 5.50e-05 9.83e-01 + CaCO2[18O](s) 3.39e-07 3.39e-07 6.05e-03 + CaCO[18O]2(s) 6.96e-10 6.96e-10 1.24e-05 + CaC[18O]3(s) 4.76e-13 4.76e-13 8.50e-09 + Ca[13C]O3(s) 6.09e-07 6.09e-07 1.09e-02 + Ca[13C]O2[18O](s) 3.75e-09 3.75e-09 6.70e-05 + Ca[13C]O[18O]2(s) 7.70e-12 7.70e-12 1.37e-07 + Ca[13C][18O]3(s) 5.27e-15 5.27e-15 9.41e-11 + Ca[14C]O3(s) 3.82e-17 3.82e-17 6.82e-13 + Ca[14C]O2[18O](s) 2.35e-19 2.35e-19 4.20e-15 + Ca[14C]O[18O]2(s) 4.82e-22 4.82e-22 8.62e-18 + Ca[14C][18O]3(s) 3.30e-25 3.29e-25 5.90e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-03 -4.9955 permil + R(13C) 1.10276e-02 -13.647 permil + R(14C) 6.88762e-13 58.574 pmc + R(18O) H2O(l) 1.99518e-03 -4.997 permil + R(18O) OH- 1.92121e-03 -41.884 permil + R(18O) H3O+ 2.04132e-03 18.011 permil + R(18O) O2(aq) 1.99518e-03 -4.997 permil + R(13C) CO2(aq) 1.09487e-02 -20.706 permil + R(14C) CO2(aq) 6.78931e-13 57.738 pmc + R(18O) CO2(aq) 2.07915e-03 36.877 permil + R(18O) HCO3- 1.99518e-03 -4.997 permil + R(13C) HCO3- 1.10440e-02 -12.187 permil + R(14C) HCO3- 6.90796e-13 58.747 pmc + R(18O) CO3-2 1.99518e-03 -4.997 permil + R(13C) CO3-2 1.10281e-02 -13.604 permil + R(14C) CO3-2 6.88815e-13 58.578 pmc + R(18O) Calcite 2.05262e-03 23.649 permil + R(13C) Calcite 1.10658e-02 -10.23 permil + R(14C) Calcite 6.93535e-13 58.98 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2434e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7156e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.841e-03 5.824e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.441e-05 6.422e-05 + [14C] 4.023e-15 4.011e-15 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 10.973 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.841e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.536e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 46 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -122.295 -122.295 0.001 (0) +C(4) 5.841e-03 + HCO3- 4.704e-03 4.304e-03 -2.328 -2.366 -0.039 (0) + CO2 9.959e-04 9.976e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.802e-06 1.963e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.097e-06 1.006e-06 -5.960 -5.997 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.023e-08 6.033e-08 -7.220 -7.219 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 1.694e-39 + H2 8.470e-40 8.484e-40 -39.072 -39.071 0.001 (0) +O(0) 1.156e-14 + O2 5.758e-15 5.768e-15 -14.240 -14.239 0.001 (0) + O[18O] 2.298e-17 2.301e-17 -16.639 -16.638 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -124.256 -124.255 0.001 (0) +[13C](4) 6.441e-05 + H[13C]O3- 5.195e-05 4.753e-05 -4.284 -4.323 -0.039 (0) + [13C]O2 1.090e-05 1.092e-05 -4.962 -4.962 0.001 (0) + CaH[13C]O3+ 1.097e-06 1.006e-06 -5.960 -5.997 -0.037 (0) + H[13C][18O]O2- 1.037e-07 9.483e-08 -6.984 -7.023 -0.039 (0) + H[13C]O[18O]O- 1.037e-07 9.483e-08 -6.984 -7.023 -0.039 (0) + H[13C]O2[18O]- 1.037e-07 9.483e-08 -6.984 -7.023 -0.039 (0) + Ca[13C]O3 6.023e-08 6.033e-08 -7.220 -7.219 0.001 (0) + [13C]O[18O] 4.534e-08 4.542e-08 -7.343 -7.343 0.001 (0) + [13C]O3-2 3.090e-08 2.164e-08 -7.510 -7.665 -0.155 (0) + CaH[13C][18O]O2+ 2.189e-09 2.008e-09 -8.660 -8.697 -0.037 (0) + CaH[13C]O2[18O]+ 2.189e-09 2.008e-09 -8.660 -8.697 -0.037 (0) + CaH[13C]O[18O]O+ 2.189e-09 2.008e-09 -8.660 -8.697 -0.037 (0) + Ca[13C]O2[18O] 3.605e-10 3.611e-10 -9.443 -9.442 0.001 (0) + H[13C][18O]O[18O]- 2.068e-10 1.892e-10 -9.684 -9.723 -0.039 (0) + H[13C][18O]2O- 2.068e-10 1.892e-10 -9.684 -9.723 -0.039 (0) + H[13C]O[18O]2- 2.068e-10 1.892e-10 -9.684 -9.723 -0.039 (0) + [13C]O2[18O]-2 1.849e-10 1.295e-10 -9.733 -9.888 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -134.463 -134.463 0.001 (0) +[14C](4) 4.023e-15 + H[14C]O3- 3.250e-15 2.973e-15 -14.488 -14.527 -0.039 (0) + [14C]O2 6.762e-16 6.773e-16 -15.170 -15.169 0.001 (0) + CaH[14C]O3+ 6.862e-17 6.295e-17 -16.164 -16.201 -0.037 (0) + H[14C][18O]O2- 6.483e-18 5.931e-18 -17.188 -17.227 -0.039 (0) + H[14C]O[18O]O- 6.483e-18 5.931e-18 -17.188 -17.227 -0.039 (0) + H[14C]O2[18O]- 6.483e-18 5.931e-18 -17.188 -17.227 -0.039 (0) + Ca[14C]O3 3.762e-18 3.768e-18 -17.425 -17.424 0.001 (0) + [14C]O[18O] 2.812e-18 2.816e-18 -17.551 -17.550 0.001 (0) + [14C]O3-2 1.930e-18 1.352e-18 -17.715 -17.869 -0.155 (0) + CaH[14C]O2[18O]+ 1.369e-19 1.256e-19 -18.864 -18.901 -0.037 (0) + CaH[14C][18O]O2+ 1.369e-19 1.256e-19 -18.864 -18.901 -0.037 (0) + CaH[14C]O[18O]O+ 1.369e-19 1.256e-19 -18.864 -18.901 -0.037 (0) + Ca[14C]O2[18O] 2.252e-20 2.255e-20 -19.648 -19.647 0.001 (0) + H[14C]O[18O]2- 1.294e-20 1.183e-20 -19.888 -19.927 -0.039 (0) + H[14C][18O]2O- 1.294e-20 1.183e-20 -19.888 -19.927 -0.039 (0) + H[14C][18O]O[18O]- 1.294e-20 1.183e-20 -19.888 -19.927 -0.039 (0) + [14C]O2[18O]-2 1.155e-20 8.092e-21 -19.937 -20.092 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.302e-17 + O[18O] 2.298e-17 2.301e-17 -16.639 -16.638 0.001 (0) + [18O]2 2.292e-20 2.296e-20 -19.640 -19.639 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -121.40 -124.26 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.07 -20.57 -1.50 [14C][18O]2 + [14C]H4(g) -131.60 -134.46 -2.86 [14C]H4 + [14C]O2(g) -13.70 -15.17 -1.47 [14C]O2 + [14C]O[18O](g) -16.08 -17.87 -1.79 [14C]O[18O] + [18O]2(g) -17.35 -19.64 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.23 -12.07 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.38 -6.67 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.17 -3.97 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.06 -9.37 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -119.43 -122.29 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -35.92 -39.07 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.35 -14.24 -2.89 O2 + O[18O](g) -14.05 -16.94 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 6. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.56e-04 + Calcite 5.47e-04 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.37e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.91e-09 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.73e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 6.05e-06 5.44e-06 1.09e-02 + Ca[13C]O2[18O](s) 3.73e-08 3.35e-08 6.70e-05 + Ca[13C]O[18O]2(s) 7.65e-11 6.88e-11 1.38e-07 + Ca[13C][18O]3(s) 5.24e-14 4.71e-14 9.42e-11 + Ca[14C]O3(s) 3.49e-16 3.11e-16 6.29e-13 + Ca[14C]O2[18O](s) 2.15e-18 1.92e-18 3.87e-15 + Ca[14C]O[18O]2(s) 4.42e-21 3.93e-21 7.94e-18 + Ca[14C][18O]3(s) 3.02e-24 2.69e-24 5.44e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-03 -4.9954 permil + R(13C) 1.10383e-02 -12.693 permil + R(14C) 6.34987e-13 54.001 pmc + R(18O) H2O(l) 1.99518e-03 -4.9969 permil + R(18O) OH- 1.92121e-03 -41.884 permil + R(18O) H3O+ 2.04132e-03 18.011 permil + R(13C) CO2(aq) 1.09593e-02 -19.759 permil + R(14C) CO2(aq) 6.25925e-13 53.23 pmc + R(18O) CO2(aq) 2.07915e-03 36.877 permil + R(18O) HCO3- 1.99518e-03 -4.9969 permil + R(13C) HCO3- 1.10546e-02 -11.231 permil + R(14C) HCO3- 6.36863e-13 54.16 pmc + R(18O) CO3-2 1.99518e-03 -4.9969 permil + R(13C) CO3-2 1.10388e-02 -12.65 permil + R(14C) CO3-2 6.35036e-13 54.005 pmc + R(13C) CH4(aq) 1.09593e-02 -19.759 permil + R(14C) CH4(aq) 6.25925e-13 53.23 pmc + R(18O) Calcite 2.05262e-03 23.649 permil + R(13C) Calcite 1.10765e-02 -9.2726 permil + R(14C) Calcite 6.39388e-13 54.375 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -7.2164e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6278e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.4433e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 0 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.841e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.447e-05 6.428e-05 + [14C] 3.709e-15 3.698e-15 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.215 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.841e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.536e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 21 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 1.620e-25 + CH4 1.620e-25 1.623e-25 -24.790 -24.790 0.001 (0) +C(4) 5.841e-03 + HCO3- 4.704e-03 4.304e-03 -2.328 -2.366 -0.039 (0) + CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.963e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.098e-06 1.007e-06 -5.959 -5.997 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.028e-08 6.038e-08 -7.220 -7.219 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 4.028e-15 + H2 2.014e-15 2.018e-15 -14.696 -14.695 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -62.992 -62.991 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -65.391 -65.390 0.001 (0) +[13C](-4) 1.775e-27 + [13C]H4 1.775e-27 1.778e-27 -26.751 -26.750 0.001 (0) +[13C](4) 6.447e-05 + H[13C]O3- 5.200e-05 4.757e-05 -4.284 -4.323 -0.039 (0) + [13C]O2 1.091e-05 1.093e-05 -4.962 -4.961 0.001 (0) + CaH[13C]O3+ 1.098e-06 1.007e-06 -5.959 -5.997 -0.037 (0) + H[13C]O[18O]O- 1.038e-07 9.492e-08 -6.984 -7.023 -0.039 (0) + H[13C]O2[18O]- 1.038e-07 9.492e-08 -6.984 -7.023 -0.039 (0) + H[13C][18O]O2- 1.038e-07 9.492e-08 -6.984 -7.023 -0.039 (0) + Ca[13C]O3 6.028e-08 6.038e-08 -7.220 -7.219 0.001 (0) + [13C]O[18O] 4.539e-08 4.546e-08 -7.343 -7.342 0.001 (0) + [13C]O3-2 3.092e-08 2.166e-08 -7.510 -7.664 -0.155 (0) + CaH[13C]O2[18O]+ 2.191e-09 2.010e-09 -8.659 -8.697 -0.037 (0) + CaH[13C]O[18O]O+ 2.191e-09 2.010e-09 -8.659 -8.697 -0.037 (0) + CaH[13C][18O]O2+ 2.191e-09 2.010e-09 -8.659 -8.697 -0.037 (0) + Ca[13C]O2[18O] 3.608e-10 3.614e-10 -9.443 -9.442 0.001 (0) + H[13C][18O]O[18O]- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039 (0) + H[13C][18O]2O- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039 (0) + H[13C]O[18O]2- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039 (0) + [13C]O2[18O]-2 1.851e-10 1.297e-10 -9.733 -9.887 -0.155 (0) +[14C](-4) 1.014e-37 + [14C]H4 1.014e-37 1.016e-37 -36.994 -36.993 0.001 (0) +[14C](4) 3.709e-15 + H[14C]O3- 2.996e-15 2.741e-15 -14.523 -14.562 -0.039 (0) + [14C]O2 6.234e-16 6.244e-16 -15.205 -15.205 0.001 (0) + CaH[14C]O3+ 6.326e-17 5.803e-17 -16.199 -16.236 -0.037 (0) + H[14C][18O]O2- 5.977e-18 5.468e-18 -17.224 -17.262 -0.039 (0) + H[14C]O[18O]O- 5.977e-18 5.468e-18 -17.224 -17.262 -0.039 (0) + H[14C]O2[18O]- 5.977e-18 5.468e-18 -17.224 -17.262 -0.039 (0) + Ca[14C]O3 3.468e-18 3.474e-18 -17.460 -17.459 0.001 (0) + [14C]O[18O] 2.592e-18 2.596e-18 -17.586 -17.586 0.001 (0) + [14C]O3-2 1.779e-18 1.246e-18 -17.750 -17.904 -0.155 (0) + CaH[14C]O2[18O]+ 1.262e-19 1.158e-19 -18.899 -18.936 -0.037 (0) + CaH[14C][18O]O2+ 1.262e-19 1.158e-19 -18.899 -18.936 -0.037 (0) + CaH[14C]O[18O]O+ 1.262e-19 1.158e-19 -18.899 -18.936 -0.037 (0) + Ca[14C]O2[18O] 2.076e-20 2.079e-20 -19.683 -19.682 0.001 (0) + H[14C][18O]2O- 1.193e-20 1.091e-20 -19.924 -19.962 -0.039 (0) + H[14C][18O]O[18O]- 1.193e-20 1.091e-20 -19.924 -19.962 -0.039 (0) + H[14C]O[18O]2- 1.193e-20 1.091e-20 -19.924 -19.962 -0.039 (0) + [14C]O2[18O]-2 1.065e-20 7.460e-21 -19.973 -20.127 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -65.391 -65.390 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -68.392 -68.391 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -23.89 -26.75 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.10 -20.60 -1.50 [14C][18O]2 + [14C]H4(g) -34.13 -36.99 -2.86 [14C]H4 + [14C]O2(g) -13.74 -15.20 -1.47 [14C]O2 + [14C]O[18O](g) -16.12 -17.90 -1.79 [14C]O[18O] + [18O]2(g) -66.10 -68.39 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.26 -12.11 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.41 -6.71 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.20 -4.01 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.10 -9.41 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -21.93 -24.79 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -11.55 -14.70 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -60.10 -62.99 -2.89 O2 + O[18O](g) -62.80 -65.69 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 7. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.06e-03 + Calcite 1.04e-03 4.91e-04 9.83e-01 + CaCO2[18O](s) 6.39e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 1.31e-08 6.21e-09 1.24e-05 + CaC[18O]3(s) 8.98e-12 4.25e-12 8.50e-09 + Ca[13C]O3(s) 1.15e-05 5.45e-06 1.09e-02 + Ca[13C]O2[18O](s) 7.09e-08 3.36e-08 6.71e-05 + Ca[13C]O[18O]2(s) 1.45e-10 6.89e-11 1.38e-07 + Ca[13C][18O]3(s) 9.95e-14 4.72e-14 9.42e-11 + Ca[14C]O3(s) 6.16e-16 2.66e-16 5.83e-13 + Ca[14C]O2[18O](s) 3.79e-18 1.64e-18 3.59e-15 + Ca[14C]O[18O]2(s) 7.78e-21 3.36e-21 7.37e-18 + Ca[14C][18O]3(s) 5.32e-24 2.30e-24 5.04e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-03 -4.9952 permil + R(13C) 1.10474e-02 -11.877 permil + R(14C) 5.89002e-13 50.09 pmc + R(18O) H2O(l) 1.99518e-03 -4.9968 permil + R(18O) OH- 1.92121e-03 -41.884 permil + R(18O) H3O+ 2.04132e-03 18.011 permil + R(18O) O2(aq) 1.99518e-03 -4.9968 permil + R(13C) CO2(aq) 1.09684e-02 -18.949 permil + R(14C) CO2(aq) 5.80595e-13 49.375 pmc + R(18O) CO2(aq) 2.07915e-03 36.877 permil + R(18O) HCO3- 1.99518e-03 -4.9968 permil + R(13C) HCO3- 1.10638e-02 -10.413 permil + R(14C) HCO3- 5.90741e-13 50.238 pmc + R(18O) CO3-2 1.99518e-03 -4.9968 permil + R(13C) CO3-2 1.10479e-02 -11.834 permil + R(14C) CO3-2 5.89047e-13 50.094 pmc + R(18O) Calcite 2.05262e-03 23.649 permil + R(13C) Calcite 1.10857e-02 -8.4535 permil + R(14C) Calcite 5.93084e-13 50.437 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.265e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7408e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.452e-05 6.433e-05 + [14C] 3.440e-15 3.430e-15 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.078 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.536e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 23 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.138 -123.137 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.304e-03 -2.328 -2.366 -0.039 (0) + CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.963e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.099e-06 1.008e-06 -5.959 -5.996 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.033e-08 6.043e-08 -7.219 -7.219 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 1.043e-39 + H2 5.214e-40 5.223e-40 -39.283 -39.282 0.001 (0) +O(0) 3.051e-14 + O2 1.520e-14 1.522e-14 -13.818 -13.818 0.001 (0) + O[18O] 6.063e-17 6.073e-17 -16.217 -16.217 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -125.098 -125.097 0.001 (0) +[13C](4) 6.452e-05 + H[13C]O3- 5.204e-05 4.761e-05 -4.284 -4.322 -0.039 (0) + [13C]O2 1.092e-05 1.094e-05 -4.962 -4.961 0.001 (0) + CaH[13C]O3+ 1.099e-06 1.008e-06 -5.959 -5.996 -0.037 (0) + H[13C]O2[18O]- 1.038e-07 9.500e-08 -6.984 -7.022 -0.039 (0) + H[13C][18O]O2- 1.038e-07 9.500e-08 -6.984 -7.022 -0.039 (0) + H[13C]O[18O]O- 1.038e-07 9.500e-08 -6.984 -7.022 -0.039 (0) + Ca[13C]O3 6.033e-08 6.043e-08 -7.219 -7.219 0.001 (0) + [13C]O[18O] 4.542e-08 4.550e-08 -7.343 -7.342 0.001 (0) + [13C]O3-2 3.095e-08 2.168e-08 -7.509 -7.664 -0.155 (0) + CaH[13C]O[18O]O+ 2.193e-09 2.011e-09 -8.659 -8.696 -0.037 (0) + CaH[13C][18O]O2+ 2.193e-09 2.011e-09 -8.659 -8.696 -0.037 (0) + CaH[13C]O2[18O]+ 2.193e-09 2.011e-09 -8.659 -8.696 -0.037 (0) + Ca[13C]O2[18O] 3.611e-10 3.617e-10 -9.442 -9.442 0.001 (0) + H[13C][18O]O[18O]- 2.072e-10 1.895e-10 -9.684 -9.722 -0.039 (0) + H[13C][18O]2O- 2.072e-10 1.895e-10 -9.684 -9.722 -0.039 (0) + H[13C]O[18O]2- 2.072e-10 1.895e-10 -9.684 -9.722 -0.039 (0) + [13C]O2[18O]-2 1.853e-10 1.298e-10 -9.732 -9.887 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -135.374 -135.374 0.001 (0) +[14C](4) 3.440e-15 + H[14C]O3- 2.779e-15 2.542e-15 -14.556 -14.595 -0.039 (0) + [14C]O2 5.782e-16 5.792e-16 -15.238 -15.237 0.001 (0) + CaH[14C]O3+ 5.868e-17 5.383e-17 -16.232 -16.269 -0.037 (0) + H[14C][18O]O2- 5.544e-18 5.072e-18 -17.256 -17.295 -0.039 (0) + H[14C]O[18O]O- 5.544e-18 5.072e-18 -17.256 -17.295 -0.039 (0) + H[14C]O2[18O]- 5.544e-18 5.072e-18 -17.256 -17.295 -0.039 (0) + Ca[14C]O3 3.217e-18 3.222e-18 -17.493 -17.492 0.001 (0) + [14C]O[18O] 2.404e-18 2.408e-18 -17.619 -17.618 0.001 (0) + [14C]O3-2 1.650e-18 1.156e-18 -17.782 -17.937 -0.155 (0) + CaH[14C]O2[18O]+ 1.171e-19 1.074e-19 -18.932 -18.969 -0.037 (0) + CaH[14C][18O]O2+ 1.171e-19 1.074e-19 -18.932 -18.969 -0.037 (0) + CaH[14C]O[18O]O+ 1.171e-19 1.074e-19 -18.932 -18.969 -0.037 (0) + Ca[14C]O2[18O] 1.925e-20 1.929e-20 -19.715 -19.715 0.001 (0) + H[14C][18O]O[18O]- 1.106e-20 1.012e-20 -19.956 -19.995 -0.039 (0) + H[14C]O[18O]2- 1.106e-20 1.012e-20 -19.956 -19.995 -0.039 (0) + H[14C][18O]2O- 1.106e-20 1.012e-20 -19.956 -19.995 -0.039 (0) + [14C]O2[18O]-2 9.877e-21 6.919e-21 -20.005 -20.160 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 6.076e-17 + O[18O] 6.063e-17 6.073e-17 -16.217 -16.217 0.001 (0) + [18O]2 6.049e-20 6.059e-20 -19.218 -19.218 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.24 -125.10 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.13 -20.64 -1.50 [14C][18O]2 + [14C]H4(g) -132.51 -135.37 -2.86 [14C]H4 + [14C]O2(g) -13.77 -15.24 -1.47 [14C]O2 + [14C]O[18O](g) -16.15 -17.94 -1.79 [14C]O[18O] + [18O]2(g) -16.93 -19.22 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.30 -12.14 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.44 -6.74 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.23 -4.04 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.13 -9.44 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.28 -123.14 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.13 -39.28 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.93 -13.82 -2.89 O2 + O[18O](g) -13.63 -16.52 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 8. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.56e-03 + Calcite 1.53e-03 4.91e-04 9.83e-01 + CaCO2[18O](s) 9.42e-06 3.03e-06 6.05e-03 + CaCO[18O]2(s) 1.93e-08 6.21e-09 1.24e-05 + CaC[18O]3(s) 1.32e-11 4.25e-12 8.50e-09 + Ca[13C]O3(s) 1.70e-05 5.46e-06 1.09e-02 + Ca[13C]O2[18O](s) 1.04e-07 3.36e-08 6.71e-05 + Ca[13C]O[18O]2(s) 2.14e-10 6.90e-11 1.38e-07 + Ca[13C][18O]3(s) 1.47e-13 4.72e-14 9.43e-11 + Ca[14C]O3(s) 8.46e-16 2.30e-16 5.44e-13 + Ca[14C]O2[18O](s) 5.21e-18 1.42e-18 3.35e-15 + Ca[14C]O[18O]2(s) 1.07e-20 2.91e-21 6.87e-18 + Ca[14C][18O]3(s) 7.32e-24 1.99e-24 4.70e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-03 -4.9951 permil + R(13C) 1.10553e-02 -11.171 permil + R(14C) 5.49227e-13 46.707 pmc + R(18O) H2O(l) 1.99518e-03 -4.9966 permil + R(18O) OH- 1.92121e-03 -41.884 permil + R(18O) H3O+ 2.04132e-03 18.011 permil + R(18O) O2(aq) 1.99518e-03 -4.9966 permil + R(13C) CO2(aq) 1.09762e-02 -18.247 permil + R(14C) CO2(aq) 5.41388e-13 46.041 pmc + R(18O) CO2(aq) 2.07915e-03 36.877 permil + R(18O) HCO3- 1.99518e-03 -4.9966 permil + R(13C) HCO3- 1.10717e-02 -9.7061 permil + R(14C) HCO3- 5.50849e-13 46.845 pmc + R(18O) CO3-2 1.99518e-03 -4.9966 permil + R(13C) CO3-2 1.10558e-02 -11.127 permil + R(14C) CO3-2 5.49269e-13 46.711 pmc + R(18O) Calcite 2.05262e-03 23.65 permil + R(13C) Calcite 1.10936e-02 -7.7446 permil + R(14C) Calcite 5.53033e-13 47.031 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2514e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7787e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.457e-05 6.438e-05 + [14C] 3.208e-15 3.198e-15 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.073 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.536e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 4 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.093 -123.092 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.963e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.873e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.100e-06 1.009e-06 -5.959 -5.996 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.038e-08 6.048e-08 -7.219 -7.218 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 1.070e-39 + H2 5.352e-40 5.361e-40 -39.272 -39.271 0.001 (0) +O(0) 2.896e-14 + O2 1.442e-14 1.445e-14 -13.841 -13.840 0.001 (0) + O[18O] 5.756e-17 5.766e-17 -16.240 -16.239 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -125.052 -125.052 0.001 (0) +[13C](4) 6.457e-05 + H[13C]O3- 5.208e-05 4.765e-05 -4.283 -4.322 -0.039 (0) + [13C]O2 1.093e-05 1.095e-05 -4.961 -4.961 0.001 (0) + CaH[13C]O3+ 1.100e-06 1.009e-06 -5.959 -5.996 -0.037 (0) + H[13C][18O]O2- 1.039e-07 9.506e-08 -6.983 -7.022 -0.039 (0) + H[13C]O[18O]O- 1.039e-07 9.506e-08 -6.983 -7.022 -0.039 (0) + H[13C]O2[18O]- 1.039e-07 9.506e-08 -6.983 -7.022 -0.039 (0) + Ca[13C]O3 6.038e-08 6.048e-08 -7.219 -7.218 0.001 (0) + [13C]O[18O] 4.545e-08 4.553e-08 -7.342 -7.342 0.001 (0) + [13C]O3-2 3.097e-08 2.170e-08 -7.509 -7.664 -0.155 (0) + CaH[13C][18O]O2+ 2.194e-09 2.013e-09 -8.659 -8.696 -0.037 (0) + CaH[13C]O2[18O]+ 2.194e-09 2.013e-09 -8.659 -8.696 -0.037 (0) + CaH[13C]O[18O]O+ 2.194e-09 2.013e-09 -8.659 -8.696 -0.037 (0) + Ca[13C]O2[18O] 3.614e-10 3.620e-10 -9.442 -9.441 0.001 (0) + H[13C][18O]O[18O]- 2.073e-10 1.897e-10 -9.683 -9.722 -0.039 (0) + H[13C][18O]2O- 2.073e-10 1.897e-10 -9.683 -9.722 -0.039 (0) + H[13C]O[18O]2- 2.073e-10 1.897e-10 -9.683 -9.722 -0.039 (0) + [13C]O2[18O]-2 1.854e-10 1.299e-10 -9.732 -9.886 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -135.359 -135.359 0.001 (0) +[14C](4) 3.208e-15 + H[14C]O3- 2.591e-15 2.371e-15 -14.587 -14.625 -0.039 (0) + [14C]O2 5.392e-16 5.401e-16 -15.268 -15.268 0.001 (0) + CaH[14C]O3+ 5.472e-17 5.019e-17 -16.262 -16.299 -0.037 (0) + H[14C][18O]O2- 5.170e-18 4.730e-18 -17.287 -17.325 -0.039 (0) + H[14C]O[18O]O- 5.170e-18 4.730e-18 -17.287 -17.325 -0.039 (0) + H[14C]O2[18O]- 5.170e-18 4.730e-18 -17.287 -17.325 -0.039 (0) + Ca[14C]O3 3.000e-18 3.005e-18 -17.523 -17.522 0.001 (0) + [14C]O[18O] 2.242e-18 2.246e-18 -17.649 -17.649 0.001 (0) + [14C]O3-2 1.539e-18 1.078e-18 -17.813 -17.967 -0.155 (0) + CaH[14C]O2[18O]+ 1.092e-19 1.001e-19 -18.962 -18.999 -0.037 (0) + CaH[14C][18O]O2+ 1.092e-19 1.001e-19 -18.962 -18.999 -0.037 (0) + CaH[14C]O[18O]O+ 1.092e-19 1.001e-19 -18.962 -18.999 -0.037 (0) + Ca[14C]O2[18O] 1.795e-20 1.798e-20 -19.746 -19.745 0.001 (0) + H[14C]O[18O]2- 1.031e-20 9.437e-21 -19.987 -20.025 -0.039 (0) + H[14C][18O]2O- 1.031e-20 9.437e-21 -19.987 -20.025 -0.039 (0) + H[14C][18O]O[18O]- 1.031e-20 9.437e-21 -19.987 -20.025 -0.039 (0) + [14C]O2[18O]-2 9.210e-21 6.452e-21 -20.036 -20.190 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 5.768e-17 + O[18O] 5.756e-17 5.766e-17 -16.240 -16.239 0.001 (0) + [18O]2 5.742e-20 5.752e-20 -19.241 -19.240 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.19 -125.05 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.16 -20.67 -1.50 [14C][18O]2 + [14C]H4(g) -132.50 -135.36 -2.86 [14C]H4 + [14C]O2(g) -13.80 -15.27 -1.47 [14C]O2 + [14C]O[18O](g) -16.18 -17.97 -1.79 [14C]O[18O] + [18O]2(g) -16.95 -19.24 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.33 -12.17 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.48 -6.77 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.26 -4.07 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.16 -9.47 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.23 -123.09 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.12 -39.27 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.95 -13.84 -2.89 O2 + O[18O](g) -13.65 -16.54 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 9. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.06e-03 + Calcite 2.02e-03 4.91e-04 9.83e-01 + CaCO2[18O](s) 1.24e-05 3.03e-06 6.05e-03 + CaCO[18O]2(s) 2.55e-08 6.21e-09 1.24e-05 + CaC[18O]3(s) 1.75e-11 4.25e-12 8.50e-09 + Ca[13C]O3(s) 2.24e-05 5.47e-06 1.09e-02 + Ca[13C]O2[18O](s) 1.38e-07 3.37e-08 6.72e-05 + Ca[13C]O[18O]2(s) 2.84e-10 6.91e-11 1.38e-07 + Ca[13C][18O]3(s) 1.94e-13 4.73e-14 9.44e-11 + Ca[14C]O3(s) 1.05e-15 2.01e-16 5.09e-13 + Ca[14C]O2[18O](s) 6.45e-18 1.24e-18 3.14e-15 + Ca[14C]O[18O]2(s) 1.32e-20 2.54e-21 6.44e-18 + Ca[14C][18O]3(s) 9.05e-24 1.74e-24 4.40e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-03 -4.995 permil + R(13C) 1.10622e-02 -10.553 permil + R(14C) 5.14484e-13 43.753 pmc + R(18O) H2O(l) 1.99518e-03 -4.9965 permil + R(18O) OH- 1.92121e-03 -41.884 permil + R(18O) H3O+ 2.04132e-03 18.011 permil + R(18O) O2(aq) 1.99518e-03 -4.9965 permil + R(13C) CO2(aq) 1.09830e-02 -17.634 permil + R(14C) CO2(aq) 5.07141e-13 43.128 pmc + R(18O) CO2(aq) 2.07915e-03 36.877 permil + R(18O) HCO3- 1.99518e-03 -4.9965 permil + R(13C) HCO3- 1.10786e-02 -9.0879 permil + R(14C) HCO3- 5.16004e-13 43.882 pmc + R(18O) CO3-2 1.99518e-03 -4.9965 permil + R(13C) CO3-2 1.10627e-02 -10.51 permil + R(14C) CO3-2 5.14524e-13 43.756 pmc + R(18O) Calcite 2.05262e-03 23.65 permil + R(13C) Calcite 1.11005e-02 -7.1253 permil + R(14C) Calcite 5.18050e-13 44.056 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2464e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -8.8818e-13 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.657e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.461e-05 6.442e-05 + [14C] 3.005e-15 2.996e-15 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.096 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.536e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.276 -123.275 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.963e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.100e-06 1.009e-06 -5.958 -5.996 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.041e-08 6.051e-08 -7.219 -7.218 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 9.632e-40 + H2 4.816e-40 4.824e-40 -39.317 -39.317 0.001 (0) +O(0) 3.577e-14 + O2 1.781e-14 1.784e-14 -13.749 -13.749 0.001 (0) + O[18O] 7.108e-17 7.120e-17 -16.148 -16.148 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -125.235 -125.235 0.001 (0) +[13C](4) 6.461e-05 + H[13C]O3- 5.211e-05 4.768e-05 -4.283 -4.322 -0.039 (0) + [13C]O2 1.094e-05 1.096e-05 -4.961 -4.960 0.001 (0) + CaH[13C]O3+ 1.100e-06 1.009e-06 -5.958 -5.996 -0.037 (0) + H[13C]O[18O]O- 1.040e-07 9.512e-08 -6.983 -7.022 -0.039 (0) + H[13C]O2[18O]- 1.040e-07 9.512e-08 -6.983 -7.022 -0.039 (0) + H[13C][18O]O2- 1.040e-07 9.512e-08 -6.983 -7.022 -0.039 (0) + Ca[13C]O3 6.041e-08 6.051e-08 -7.219 -7.218 0.001 (0) + [13C]O[18O] 4.548e-08 4.556e-08 -7.342 -7.341 0.001 (0) + [13C]O3-2 3.099e-08 2.171e-08 -7.509 -7.663 -0.155 (0) + CaH[13C]O2[18O]+ 2.196e-09 2.014e-09 -8.658 -8.696 -0.037 (0) + CaH[13C]O[18O]O+ 2.196e-09 2.014e-09 -8.658 -8.696 -0.037 (0) + CaH[13C][18O]O2+ 2.196e-09 2.014e-09 -8.658 -8.696 -0.037 (0) + Ca[13C]O2[18O] 3.616e-10 3.622e-10 -9.442 -9.441 0.001 (0) + H[13C][18O]O[18O]- 2.074e-10 1.898e-10 -9.683 -9.722 -0.039 (0) + H[13C][18O]2O- 2.074e-10 1.898e-10 -9.683 -9.722 -0.039 (0) + H[13C]O[18O]2- 2.074e-10 1.898e-10 -9.683 -9.722 -0.039 (0) + [13C]O2[18O]-2 1.855e-10 1.300e-10 -9.732 -9.886 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -135.571 -135.570 0.001 (0) +[14C](4) 3.005e-15 + H[14C]O3- 2.427e-15 2.221e-15 -14.615 -14.654 -0.039 (0) + [14C]O2 5.051e-16 5.059e-16 -15.297 -15.296 0.001 (0) + CaH[14C]O3+ 5.126e-17 4.702e-17 -16.290 -16.328 -0.037 (0) + H[14C][18O]O2- 4.843e-18 4.430e-18 -17.315 -17.354 -0.039 (0) + H[14C]O[18O]O- 4.843e-18 4.430e-18 -17.315 -17.354 -0.039 (0) + H[14C]O2[18O]- 4.843e-18 4.430e-18 -17.315 -17.354 -0.039 (0) + Ca[14C]O3 2.810e-18 2.814e-18 -17.551 -17.551 0.001 (0) + [14C]O[18O] 2.100e-18 2.104e-18 -17.678 -17.677 0.001 (0) + [14C]O3-2 1.441e-18 1.010e-18 -17.841 -17.996 -0.155 (0) + CaH[14C]O2[18O]+ 1.023e-19 9.381e-20 -18.990 -19.028 -0.037 (0) + CaH[14C][18O]O2+ 1.023e-19 9.381e-20 -18.990 -19.028 -0.037 (0) + CaH[14C]O[18O]O+ 1.023e-19 9.381e-20 -18.990 -19.028 -0.037 (0) + Ca[14C]O2[18O] 1.682e-20 1.685e-20 -19.774 -19.774 0.001 (0) + H[14C][18O]2O- 9.662e-21 8.840e-21 -20.015 -20.054 -0.039 (0) + H[14C][18O]O[18O]- 9.662e-21 8.840e-21 -20.015 -20.054 -0.039 (0) + H[14C]O[18O]2- 9.662e-21 8.840e-21 -20.015 -20.054 -0.039 (0) + [14C]O2[18O]-2 8.628e-21 6.044e-21 -20.064 -20.219 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 7.122e-17 + O[18O] 7.108e-17 7.120e-17 -16.148 -16.148 0.001 (0) + [18O]2 7.091e-20 7.102e-20 -19.149 -19.149 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.37 -125.23 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.19 -20.70 -1.50 [14C][18O]2 + [14C]H4(g) -132.71 -135.57 -2.86 [14C]H4 + [14C]O2(g) -13.83 -15.30 -1.47 [14C]O2 + [14C]O[18O](g) -16.21 -18.00 -1.79 [14C]O[18O] + [18O]2(g) -16.86 -19.15 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.36 -12.20 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.50 -6.80 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.29 -4.10 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.19 -9.50 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.42 -123.28 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.17 -39.32 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.86 -13.75 -2.89 O2 + O[18O](g) -13.56 -16.45 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 10. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.56e-03 + Calcite 2.51e-03 4.91e-04 9.83e-01 + CaCO2[18O](s) 1.55e-05 3.03e-06 6.05e-03 + CaCO[18O]2(s) 3.18e-08 6.21e-09 1.24e-05 + CaC[18O]3(s) 2.17e-11 4.25e-12 8.50e-09 + Ca[13C]O3(s) 2.79e-05 5.47e-06 1.09e-02 + Ca[13C]O2[18O](s) 1.72e-07 3.37e-08 6.72e-05 + Ca[13C]O[18O]2(s) 3.53e-10 6.92e-11 1.38e-07 + Ca[13C][18O]3(s) 2.41e-13 4.73e-14 9.44e-11 + Ca[14C]O3(s) 1.22e-15 1.77e-16 4.79e-13 + Ca[14C]O2[18O](s) 7.54e-18 1.09e-18 2.95e-15 + Ca[14C]O[18O]2(s) 1.55e-20 2.24e-21 6.05e-18 + Ca[14C][18O]3(s) 1.06e-23 1.53e-24 4.14e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-03 -4.9948 permil + R(13C) 1.10683e-02 -10.009 permil + R(14C) 4.83875e-13 41.15 pmc + R(18O) H2O(l) 1.99518e-03 -4.9963 permil + R(18O) OH- 1.92122e-03 -41.883 permil + R(18O) H3O+ 2.04132e-03 18.011 permil + R(18O) O2(aq) 1.99518e-03 -4.9963 permil + R(13C) CO2(aq) 1.09891e-02 -17.094 permil + R(14C) CO2(aq) 4.76969e-13 40.562 pmc + R(18O) CO2(aq) 2.07915e-03 36.877 permil + R(18O) HCO3- 1.99518e-03 -4.9963 permil + R(13C) HCO3- 1.10847e-02 -8.5432 permil + R(14C) HCO3- 4.85304e-13 41.271 pmc + R(18O) CO3-2 1.99518e-03 -4.9963 permil + R(13C) CO3-2 1.10688e-02 -9.966 permil + R(14C) CO3-2 4.83913e-13 41.153 pmc + R(18O) Calcite 2.05262e-03 23.65 permil + R(13C) Calcite 1.11066e-02 -6.5794 permil + R(14C) Calcite 4.87229e-13 41.435 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.253e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -6.9944e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6019e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.464e-05 6.445e-05 + [14C] 2.826e-15 2.818e-15 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.164 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.536e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.820 -123.820 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.963e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.101e-06 1.010e-06 -5.958 -5.996 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.045e-08 6.055e-08 -7.219 -7.218 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 7.042e-40 + H2 3.521e-40 3.527e-40 -39.453 -39.453 0.001 (0) +O(0) 6.692e-14 + O2 3.333e-14 3.338e-14 -13.477 -13.476 0.001 (0) + O[18O] 1.330e-16 1.332e-16 -15.876 -15.875 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -125.779 -125.779 0.001 (0) +[13C](4) 6.464e-05 + H[13C]O3- 5.214e-05 4.770e-05 -4.283 -4.321 -0.039 (0) + [13C]O2 1.094e-05 1.096e-05 -4.961 -4.960 0.001 (0) + CaH[13C]O3+ 1.101e-06 1.010e-06 -5.958 -5.996 -0.037 (0) + H[13C]O2[18O]- 1.040e-07 9.517e-08 -6.983 -7.021 -0.039 (0) + H[13C][18O]O2- 1.040e-07 9.517e-08 -6.983 -7.021 -0.039 (0) + H[13C]O[18O]O- 1.040e-07 9.517e-08 -6.983 -7.021 -0.039 (0) + Ca[13C]O3 6.045e-08 6.055e-08 -7.219 -7.218 0.001 (0) + [13C]O[18O] 4.551e-08 4.558e-08 -7.342 -7.341 0.001 (0) + [13C]O3-2 3.101e-08 2.172e-08 -7.509 -7.663 -0.155 (0) + CaH[13C]O[18O]O+ 2.197e-09 2.015e-09 -8.658 -8.696 -0.037 (0) + CaH[13C][18O]O2+ 2.197e-09 2.015e-09 -8.658 -8.696 -0.037 (0) + CaH[13C]O2[18O]+ 2.197e-09 2.015e-09 -8.658 -8.696 -0.037 (0) + Ca[13C]O2[18O] 3.618e-10 3.624e-10 -9.442 -9.441 0.001 (0) + H[13C][18O]O[18O]- 2.076e-10 1.899e-10 -9.683 -9.721 -0.039 (0) + H[13C][18O]2O- 2.076e-10 1.899e-10 -9.683 -9.721 -0.039 (0) + H[13C]O[18O]2- 2.076e-10 1.899e-10 -9.683 -9.721 -0.039 (0) + [13C]O2[18O]-2 1.856e-10 1.300e-10 -9.731 -9.886 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -136.142 -136.141 0.001 (0) +[14C](4) 2.826e-15 + H[14C]O3- 2.283e-15 2.088e-15 -14.642 -14.680 -0.039 (0) + [14C]O2 4.750e-16 4.758e-16 -15.323 -15.323 0.001 (0) + CaH[14C]O3+ 4.821e-17 4.422e-17 -16.317 -16.354 -0.037 (0) + H[14C][18O]O2- 4.555e-18 4.167e-18 -17.342 -17.380 -0.039 (0) + H[14C]O[18O]O- 4.555e-18 4.167e-18 -17.342 -17.380 -0.039 (0) + H[14C]O2[18O]- 4.555e-18 4.167e-18 -17.342 -17.380 -0.039 (0) + Ca[14C]O3 2.643e-18 2.647e-18 -17.578 -17.577 0.001 (0) + [14C]O[18O] 1.975e-18 1.978e-18 -17.704 -17.704 0.001 (0) + [14C]O3-2 1.356e-18 9.497e-19 -17.868 -18.022 -0.155 (0) + CaH[14C]O2[18O]+ 9.618e-20 8.823e-20 -19.017 -19.054 -0.037 (0) + CaH[14C][18O]O2+ 9.618e-20 8.823e-20 -19.017 -19.054 -0.037 (0) + CaH[14C]O[18O]O+ 9.618e-20 8.823e-20 -19.017 -19.054 -0.037 (0) + Ca[14C]O2[18O] 1.582e-20 1.584e-20 -19.801 -19.800 0.001 (0) + H[14C][18O]O[18O]- 9.087e-21 8.314e-21 -20.042 -20.080 -0.039 (0) + H[14C]O[18O]2- 9.087e-21 8.314e-21 -20.042 -20.080 -0.039 (0) + H[14C][18O]2O- 9.087e-21 8.314e-21 -20.042 -20.080 -0.039 (0) + [14C]O2[18O]-2 8.114e-21 5.684e-21 -20.091 -20.245 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.333e-16 + O[18O] 1.330e-16 1.332e-16 -15.876 -15.875 0.001 (0) + [18O]2 1.327e-19 1.329e-19 -18.877 -18.876 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.92 -125.78 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.22 -20.72 -1.50 [14C][18O]2 + [14C]H4(g) -133.28 -136.14 -2.86 [14C]H4 + [14C]O2(g) -13.85 -15.32 -1.47 [14C]O2 + [14C]O[18O](g) -16.24 -18.02 -1.79 [14C]O[18O] + [18O]2(g) -16.59 -18.88 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.38 -12.23 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.53 -6.83 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.32 -4.13 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.22 -9.53 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.96 -123.82 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.30 -39.45 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.58 -13.48 -2.89 O2 + O[18O](g) -13.28 -16.18 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 11. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.06e-03 + Calcite 3.00e-03 4.91e-04 9.83e-01 + CaCO2[18O](s) 1.85e-05 3.03e-06 6.05e-03 + CaCO[18O]2(s) 3.80e-08 6.21e-09 1.24e-05 + CaC[18O]3(s) 2.60e-11 4.25e-12 8.50e-09 + Ca[13C]O3(s) 3.34e-05 5.47e-06 1.09e-02 + Ca[13C]O2[18O](s) 2.06e-07 3.37e-08 6.73e-05 + Ca[13C]O[18O]2(s) 4.22e-10 6.92e-11 1.38e-07 + Ca[13C][18O]3(s) 2.89e-13 4.73e-14 9.45e-11 + Ca[14C]O3(s) 1.38e-15 1.57e-16 4.52e-13 + Ca[14C]O2[18O](s) 8.51e-18 9.68e-19 2.78e-15 + Ca[14C]O[18O]2(s) 1.75e-20 1.99e-21 5.71e-18 + Ca[14C][18O]3(s) 1.19e-23 1.36e-24 3.91e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-03 -4.9947 permil + R(13C) 1.10737e-02 -9.5264 permil + R(14C) 4.56704e-13 38.839 pmc + R(18O) H2O(l) 1.99518e-03 -4.9962 permil + R(18O) OH- 1.92122e-03 -41.883 permil + R(18O) H3O+ 2.04132e-03 18.012 permil + R(18O) O2(aq) 1.99518e-03 -4.9962 permil + R(13C) CO2(aq) 1.09944e-02 -16.615 permil + R(14C) CO2(aq) 4.50186e-13 38.285 pmc + R(18O) CO2(aq) 2.07915e-03 36.878 permil + R(18O) HCO3- 1.99518e-03 -4.9962 permil + R(13C) HCO3- 1.10901e-02 -8.0594 permil + R(14C) HCO3- 4.58053e-13 38.954 pmc + R(18O) CO3-2 1.99518e-03 -4.9962 permil + R(13C) CO3-2 1.10742e-02 -9.4829 permil + R(14C) CO3-2 4.56739e-13 38.842 pmc + R(18O) Calcite 2.05262e-03 23.65 permil + R(13C) Calcite 1.11121e-02 -6.0947 permil + R(14C) Calcite 4.59869e-13 39.108 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.273e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6321e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.467e-05 6.448e-05 + [14C] 2.667e-15 2.660e-15 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.130 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.536e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 8 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.556 -123.555 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.963e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.102e-06 1.011e-06 -5.958 -5.995 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.048e-08 6.058e-08 -7.218 -7.218 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 8.201e-40 + H2 4.100e-40 4.107e-40 -39.387 -39.386 0.001 (0) +O(0) 4.934e-14 + O2 2.457e-14 2.461e-14 -13.610 -13.609 0.001 (0) + O[18O] 9.805e-17 9.821e-17 -16.009 -16.008 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -125.514 -125.514 0.001 (0) +[13C](4) 6.467e-05 + H[13C]O3- 5.217e-05 4.773e-05 -4.283 -4.321 -0.039 (0) + [13C]O2 1.095e-05 1.097e-05 -4.961 -4.960 0.001 (0) + CaH[13C]O3+ 1.102e-06 1.011e-06 -5.958 -5.995 -0.037 (0) + H[13C][18O]O2- 1.041e-07 9.522e-08 -6.983 -7.021 -0.039 (0) + H[13C]O[18O]O- 1.041e-07 9.522e-08 -6.983 -7.021 -0.039 (0) + H[13C]O2[18O]- 1.041e-07 9.522e-08 -6.983 -7.021 -0.039 (0) + Ca[13C]O3 6.048e-08 6.058e-08 -7.218 -7.218 0.001 (0) + [13C]O[18O] 4.553e-08 4.560e-08 -7.342 -7.341 0.001 (0) + [13C]O3-2 3.102e-08 2.173e-08 -7.508 -7.663 -0.155 (0) + CaH[13C][18O]O2+ 2.198e-09 2.016e-09 -8.658 -8.695 -0.037 (0) + CaH[13C]O2[18O]+ 2.198e-09 2.016e-09 -8.658 -8.695 -0.037 (0) + CaH[13C]O[18O]O+ 2.198e-09 2.016e-09 -8.658 -8.695 -0.037 (0) + Ca[13C]O2[18O] 3.620e-10 3.626e-10 -9.441 -9.441 0.001 (0) + H[13C][18O]O[18O]- 2.077e-10 1.900e-10 -9.683 -9.721 -0.039 (0) + H[13C][18O]2O- 2.077e-10 1.900e-10 -9.683 -9.721 -0.039 (0) + H[13C]O[18O]2- 2.077e-10 1.900e-10 -9.683 -9.721 -0.039 (0) + [13C]O2[18O]-2 1.857e-10 1.301e-10 -9.731 -9.886 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -135.902 -135.901 0.001 (0) +[14C](4) 2.667e-15 + H[14C]O3- 2.155e-15 1.971e-15 -14.667 -14.705 -0.039 (0) + [14C]O2 4.483e-16 4.491e-16 -15.348 -15.348 0.001 (0) + CaH[14C]O3+ 4.550e-17 4.174e-17 -16.342 -16.379 -0.037 (0) + H[14C][18O]O2- 4.299e-18 3.933e-18 -17.367 -17.405 -0.039 (0) + H[14C]O[18O]O- 4.299e-18 3.933e-18 -17.367 -17.405 -0.039 (0) + H[14C]O2[18O]- 4.299e-18 3.933e-18 -17.367 -17.405 -0.039 (0) + Ca[14C]O3 2.494e-18 2.498e-18 -17.603 -17.602 0.001 (0) + [14C]O[18O] 1.864e-18 1.867e-18 -17.729 -17.729 0.001 (0) + [14C]O3-2 1.280e-18 8.964e-19 -17.893 -18.048 -0.155 (0) + CaH[14C]O2[18O]+ 9.078e-20 8.327e-20 -19.042 -19.079 -0.037 (0) + CaH[14C][18O]O2+ 9.078e-20 8.327e-20 -19.042 -19.079 -0.037 (0) + CaH[14C]O[18O]O+ 9.078e-20 8.327e-20 -19.042 -19.079 -0.037 (0) + Ca[14C]O2[18O] 1.493e-20 1.495e-20 -19.826 -19.825 0.001 (0) + H[14C]O[18O]2- 8.577e-21 7.847e-21 -20.067 -20.105 -0.039 (0) + H[14C][18O]2O- 8.577e-21 7.847e-21 -20.067 -20.105 -0.039 (0) + H[14C][18O]O[18O]- 8.577e-21 7.847e-21 -20.067 -20.105 -0.039 (0) + [14C]O2[18O]-2 7.659e-21 5.365e-21 -20.116 -20.270 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 9.825e-17 + O[18O] 9.805e-17 9.821e-17 -16.009 -16.008 0.001 (0) + [18O]2 9.781e-20 9.798e-20 -19.010 -19.009 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.65 -125.51 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.24 -20.75 -1.50 [14C][18O]2 + [14C]H4(g) -133.04 -135.90 -2.86 [14C]H4 + [14C]O2(g) -13.88 -15.35 -1.47 [14C]O2 + [14C]O[18O](g) -16.26 -18.05 -1.79 [14C]O[18O] + [18O]2(g) -16.72 -19.01 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.41 -12.25 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.56 -6.85 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.34 -4.15 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.24 -9.55 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.69 -123.55 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.24 -39.39 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.72 -13.61 -2.89 O2 + O[18O](g) -13.42 -16.31 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 12. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.56e-03 + Calcite 3.50e-03 4.91e-04 9.83e-01 + CaCO2[18O](s) 2.15e-05 3.03e-06 6.05e-03 + CaCO[18O]2(s) 4.42e-08 6.21e-09 1.24e-05 + CaC[18O]3(s) 3.02e-11 4.25e-12 8.50e-09 + Ca[13C]O3(s) 3.89e-05 5.48e-06 1.09e-02 + Ca[13C]O2[18O](s) 2.39e-07 3.37e-08 6.73e-05 + Ca[13C]O[18O]2(s) 4.91e-10 6.92e-11 1.38e-07 + Ca[13C][18O]3(s) 3.36e-13 4.74e-14 9.45e-11 + Ca[14C]O3(s) 1.52e-15 1.41e-16 4.28e-13 + Ca[14C]O2[18O](s) 9.37e-18 8.65e-19 2.64e-15 + Ca[14C]O[18O]2(s) 1.92e-20 1.78e-21 5.41e-18 + Ca[14C][18O]3(s) 1.32e-23 1.22e-24 3.70e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-03 -4.9946 permil + R(13C) 1.10785e-02 -9.0946 permil + R(14C) 4.32422e-13 36.774 pmc + R(18O) H2O(l) 1.99518e-03 -4.9961 permil + R(18O) OH- 1.92122e-03 -41.883 permil + R(18O) H3O+ 2.04132e-03 18.012 permil + R(18O) O2(aq) 1.99518e-03 -4.9961 permil + R(13C) CO2(aq) 1.09992e-02 -16.186 permil + R(14C) CO2(aq) 4.26250e-13 36.249 pmc + R(18O) CO2(aq) 2.07915e-03 36.878 permil + R(18O) HCO3- 1.99518e-03 -4.9961 permil + R(13C) HCO3- 1.10949e-02 -7.627 permil + R(14C) HCO3- 4.33699e-13 36.883 pmc + R(18O) CO3-2 1.99518e-03 -4.9961 permil + R(13C) CO3-2 1.10790e-02 -9.0512 permil + R(14C) CO3-2 4.32455e-13 36.777 pmc + R(18O) Calcite 2.05262e-03 23.65 permil + R(13C) Calcite 1.11169e-02 -5.6615 permil + R(14C) Calcite 4.35419e-13 37.029 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.278e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 0 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7092e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.470e-05 6.451e-05 + [14C] 2.525e-15 2.518e-15 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.063 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.536e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 8 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.012 -123.011 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.102e-06 1.011e-06 -5.958 -5.995 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.050e-08 6.060e-08 -7.218 -7.218 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 1.121e-39 + H2 5.606e-40 5.616e-40 -39.251 -39.251 0.001 (0) +O(0) 2.639e-14 + O2 1.314e-14 1.317e-14 -13.881 -13.881 0.001 (0) + O[18O] 5.245e-17 5.254e-17 -16.280 -16.280 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -124.971 -124.970 0.001 (0) +[13C](4) 6.470e-05 + H[13C]O3- 5.219e-05 4.775e-05 -4.282 -4.321 -0.039 (0) + [13C]O2 1.095e-05 1.097e-05 -4.960 -4.960 0.001 (0) + CaH[13C]O3+ 1.102e-06 1.011e-06 -5.958 -5.995 -0.037 (0) + H[13C]O[18O]O- 1.041e-07 9.526e-08 -6.982 -7.021 -0.039 (0) + H[13C]O2[18O]- 1.041e-07 9.526e-08 -6.982 -7.021 -0.039 (0) + H[13C][18O]O2- 1.041e-07 9.526e-08 -6.982 -7.021 -0.039 (0) + Ca[13C]O3 6.050e-08 6.060e-08 -7.218 -7.218 0.001 (0) + [13C]O[18O] 4.555e-08 4.562e-08 -7.342 -7.341 0.001 (0) + [13C]O3-2 3.104e-08 2.174e-08 -7.508 -7.663 -0.155 (0) + CaH[13C]O2[18O]+ 2.199e-09 2.017e-09 -8.658 -8.695 -0.037 (0) + CaH[13C]O[18O]O+ 2.199e-09 2.017e-09 -8.658 -8.695 -0.037 (0) + CaH[13C][18O]O2+ 2.199e-09 2.017e-09 -8.658 -8.695 -0.037 (0) + Ca[13C]O2[18O] 3.621e-10 3.627e-10 -9.441 -9.440 0.001 (0) + H[13C][18O]O[18O]- 2.077e-10 1.901e-10 -9.682 -9.721 -0.039 (0) + H[13C][18O]2O- 2.077e-10 1.901e-10 -9.682 -9.721 -0.039 (0) + H[13C]O[18O]2- 2.077e-10 1.901e-10 -9.682 -9.721 -0.039 (0) + [13C]O2[18O]-2 1.858e-10 1.301e-10 -9.731 -9.886 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -135.383 -135.382 0.001 (0) +[14C](4) 2.525e-15 + H[14C]O3- 2.040e-15 1.866e-15 -14.690 -14.729 -0.039 (0) + [14C]O2 4.245e-16 4.252e-16 -15.372 -15.371 0.001 (0) + CaH[14C]O3+ 4.308e-17 3.952e-17 -16.366 -16.403 -0.037 (0) + H[14C][18O]O2- 4.070e-18 3.724e-18 -17.390 -17.429 -0.039 (0) + H[14C]O[18O]O- 4.070e-18 3.724e-18 -17.390 -17.429 -0.039 (0) + H[14C]O2[18O]- 4.070e-18 3.724e-18 -17.390 -17.429 -0.039 (0) + Ca[14C]O3 2.362e-18 2.365e-18 -17.627 -17.626 0.001 (0) + [14C]O[18O] 1.765e-18 1.768e-18 -17.753 -17.753 0.001 (0) + [14C]O3-2 1.211e-18 8.487e-19 -17.917 -18.071 -0.155 (0) + CaH[14C]O2[18O]+ 8.595e-20 7.885e-20 -19.066 -19.103 -0.037 (0) + CaH[14C][18O]O2+ 8.595e-20 7.885e-20 -19.066 -19.103 -0.037 (0) + CaH[14C]O[18O]O+ 8.595e-20 7.885e-20 -19.066 -19.103 -0.037 (0) + Ca[14C]O2[18O] 1.414e-20 1.416e-20 -19.850 -19.849 0.001 (0) + H[14C][18O]2O- 8.121e-21 7.430e-21 -20.090 -20.129 -0.039 (0) + H[14C][18O]O[18O]- 8.121e-21 7.430e-21 -20.090 -20.129 -0.039 (0) + H[14C]O[18O]2- 8.121e-21 7.430e-21 -20.090 -20.129 -0.039 (0) + [14C]O2[18O]-2 7.251e-21 5.080e-21 -20.140 -20.294 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 5.256e-17 + O[18O] 5.245e-17 5.254e-17 -16.280 -16.280 0.001 (0) + [18O]2 5.232e-20 5.241e-20 -19.281 -19.281 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.11 -124.97 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.27 -20.77 -1.50 [14C][18O]2 + [14C]H4(g) -132.52 -135.38 -2.86 [14C]H4 + [14C]O2(g) -13.90 -15.37 -1.47 [14C]O2 + [14C]O[18O](g) -16.28 -18.07 -1.79 [14C]O[18O] + [18O]2(g) -16.99 -19.28 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.43 -12.28 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.58 -6.88 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.37 -4.18 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.27 -9.58 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.15 -123.01 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.10 -39.25 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.99 -13.88 -2.89 O2 + O[18O](g) -13.69 -16.58 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 13. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 4.06e-03 + Calcite 3.99e-03 4.91e-04 9.83e-01 + CaCO2[18O](s) 2.46e-05 3.03e-06 6.05e-03 + CaCO[18O]2(s) 5.04e-08 6.21e-09 1.24e-05 + CaC[18O]3(s) 3.45e-11 4.25e-12 8.50e-09 + Ca[13C]O3(s) 4.43e-05 5.48e-06 1.09e-02 + Ca[13C]O2[18O](s) 2.73e-07 3.38e-08 6.73e-05 + Ca[13C]O[18O]2(s) 5.60e-10 6.93e-11 1.38e-07 + Ca[13C][18O]3(s) 3.83e-13 4.74e-14 9.45e-11 + Ca[14C]O3(s) 1.65e-15 1.26e-16 4.06e-13 + Ca[14C]O2[18O](s) 1.01e-17 7.78e-19 2.50e-15 + Ca[14C]O[18O]2(s) 2.08e-20 1.60e-21 5.14e-18 + Ca[14C][18O]3(s) 1.43e-23 1.09e-24 3.51e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9944 permil + R(13C) 1.10829e-02 -8.7063 permil + R(14C) 4.10592e-13 34.918 pmc + R(18O) H2O(l) 1.99518e-03 -4.9959 permil + R(18O) OH- 1.92122e-03 -41.883 permil + R(18O) H3O+ 2.04132e-03 18.012 permil + R(18O) O2(aq) 1.99518e-03 -4.9959 permil + R(13C) CO2(aq) 1.10035e-02 -15.801 permil + R(14C) CO2(aq) 4.04732e-13 34.419 pmc + R(18O) CO2(aq) 2.07915e-03 36.878 permil + R(18O) HCO3- 1.99518e-03 -4.9959 permil + R(13C) HCO3- 1.10993e-02 -7.2382 permil + R(14C) HCO3- 4.11805e-13 35.021 pmc + R(18O) CO3-2 1.99518e-03 -4.9959 permil + R(13C) CO3-2 1.10833e-02 -8.6629 permil + R(14C) CO3-2 4.10624e-13 34.92 pmc + R(18O) Calcite 2.05262e-03 23.65 permil + R(13C) Calcite 1.11213e-02 -5.2719 permil + R(14C) Calcite 4.13438e-13 35.16 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2339e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.692e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.473e-05 6.454e-05 + [14C] 2.398e-15 2.391e-15 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.107 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.536e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.369 -123.369 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.102e-06 1.011e-06 -5.958 -5.995 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.053e-08 6.062e-08 -7.218 -7.217 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 9.129e-40 + H2 4.565e-40 4.572e-40 -39.341 -39.340 0.001 (0) +O(0) 3.981e-14 + O2 1.983e-14 1.986e-14 -13.703 -13.702 0.001 (0) + O[18O] 7.912e-17 7.925e-17 -16.102 -16.101 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -125.328 -125.327 0.001 (0) +[13C](4) 6.473e-05 + H[13C]O3- 5.221e-05 4.776e-05 -4.282 -4.321 -0.039 (0) + [13C]O2 1.096e-05 1.098e-05 -4.960 -4.960 0.001 (0) + CaH[13C]O3+ 1.102e-06 1.011e-06 -5.958 -5.995 -0.037 (0) + H[13C]O2[18O]- 1.042e-07 9.530e-08 -6.982 -7.021 -0.039 (0) + H[13C][18O]O2- 1.042e-07 9.530e-08 -6.982 -7.021 -0.039 (0) + H[13C]O[18O]O- 1.042e-07 9.530e-08 -6.982 -7.021 -0.039 (0) + Ca[13C]O3 6.053e-08 6.062e-08 -7.218 -7.217 0.001 (0) + [13C]O[18O] 4.557e-08 4.564e-08 -7.341 -7.341 0.001 (0) + [13C]O3-2 3.105e-08 2.175e-08 -7.508 -7.663 -0.155 (0) + CaH[13C]O[18O]O+ 2.200e-09 2.018e-09 -8.658 -8.695 -0.037 (0) + CaH[13C][18O]O2+ 2.200e-09 2.018e-09 -8.658 -8.695 -0.037 (0) + CaH[13C]O2[18O]+ 2.200e-09 2.018e-09 -8.658 -8.695 -0.037 (0) + Ca[13C]O2[18O] 3.623e-10 3.629e-10 -9.441 -9.440 0.001 (0) + H[13C][18O]O[18O]- 2.078e-10 1.901e-10 -9.682 -9.721 -0.039 (0) + H[13C][18O]2O- 2.078e-10 1.901e-10 -9.682 -9.721 -0.039 (0) + H[13C]O[18O]2- 2.078e-10 1.901e-10 -9.682 -9.721 -0.039 (0) + [13C]O2[18O]-2 1.858e-10 1.302e-10 -9.731 -9.885 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -135.762 -135.761 0.001 (0) +[14C](4) 2.398e-15 + H[14C]O3- 1.937e-15 1.772e-15 -14.713 -14.752 -0.039 (0) + [14C]O2 4.031e-16 4.037e-16 -15.395 -15.394 0.001 (0) + CaH[14C]O3+ 4.090e-17 3.752e-17 -16.388 -16.426 -0.037 (0) + H[14C][18O]O2- 3.865e-18 3.536e-18 -17.413 -17.452 -0.039 (0) + H[14C]O[18O]O- 3.865e-18 3.536e-18 -17.413 -17.452 -0.039 (0) + H[14C]O2[18O]- 3.865e-18 3.536e-18 -17.413 -17.452 -0.039 (0) + Ca[14C]O3 2.242e-18 2.246e-18 -17.649 -17.649 0.001 (0) + [14C]O[18O] 1.676e-18 1.679e-18 -17.776 -17.775 0.001 (0) + [14C]O3-2 1.150e-18 8.058e-19 -17.939 -18.094 -0.155 (0) + CaH[14C]O2[18O]+ 8.161e-20 7.486e-20 -19.088 -19.126 -0.037 (0) + CaH[14C][18O]O2+ 8.161e-20 7.486e-20 -19.088 -19.126 -0.037 (0) + CaH[14C]O[18O]O+ 8.161e-20 7.486e-20 -19.088 -19.126 -0.037 (0) + Ca[14C]O2[18O] 1.342e-20 1.344e-20 -19.872 -19.871 0.001 (0) + H[14C][18O]O[18O]- 7.711e-21 7.054e-21 -20.113 -20.152 -0.039 (0) + H[14C]O[18O]2- 7.711e-21 7.054e-21 -20.113 -20.152 -0.039 (0) + H[14C][18O]2O- 7.711e-21 7.054e-21 -20.113 -20.152 -0.039 (0) + [14C]O2[18O]-2 6.885e-21 4.823e-21 -20.162 -20.317 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 7.928e-17 + O[18O] 7.912e-17 7.925e-17 -16.102 -16.101 0.001 (0) + [18O]2 7.893e-20 7.906e-20 -19.103 -19.102 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.47 -125.33 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.29 -20.79 -1.50 [14C][18O]2 + [14C]H4(g) -132.90 -135.76 -2.86 [14C]H4 + [14C]O2(g) -13.93 -15.39 -1.47 [14C]O2 + [14C]O[18O](g) -16.31 -18.09 -1.79 [14C]O[18O] + [18O]2(g) -16.81 -19.10 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.45 -12.30 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.60 -6.90 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.39 -4.20 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.29 -9.60 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.51 -123.37 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.19 -39.34 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.81 -13.70 -2.89 O2 + O[18O](g) -13.51 -16.40 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 14. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 4.56e-03 + Calcite 4.48e-03 4.91e-04 9.83e-01 + CaCO2[18O](s) 2.76e-05 3.03e-06 6.05e-03 + CaCO[18O]2(s) 5.66e-08 6.21e-09 1.24e-05 + CaC[18O]3(s) 3.87e-11 4.25e-12 8.50e-09 + Ca[13C]O3(s) 4.98e-05 5.48e-06 1.09e-02 + Ca[13C]O2[18O](s) 3.07e-07 3.38e-08 6.73e-05 + Ca[13C]O[18O]2(s) 6.30e-10 6.93e-11 1.38e-07 + Ca[13C][18O]3(s) 4.31e-13 4.74e-14 9.46e-11 + Ca[14C]O3(s) 1.76e-15 1.14e-16 3.87e-13 + Ca[14C]O2[18O](s) 1.09e-17 7.03e-19 2.38e-15 + Ca[14C]O[18O]2(s) 2.23e-20 1.44e-21 4.89e-18 + Ca[14C][18O]3(s) 1.52e-23 9.88e-25 3.35e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9943 permil + R(13C) 1.10868e-02 -8.3553 permil + R(14C) 3.90860e-13 33.24 pmc + R(18O) H2O(l) 1.99518e-03 -4.9958 permil + R(18O) OH- 1.92122e-03 -41.883 permil + R(18O) H3O+ 2.04132e-03 18.012 permil + R(18O) O2(aq) 1.99518e-03 -4.9958 permil + R(13C) CO2(aq) 1.10074e-02 -15.452 permil + R(14C) CO2(aq) 3.85281e-13 32.765 pmc + R(18O) CO2(aq) 2.07915e-03 36.878 permil + R(18O) HCO3- 1.99518e-03 -4.9958 permil + R(13C) HCO3- 1.11032e-02 -6.8866 permil + R(14C) HCO3- 3.92014e-13 33.338 pmc + R(18O) CO3-2 1.99518e-03 -4.9958 permil + R(13C) CO3-2 1.10873e-02 -8.3119 permil + R(14C) CO3-2 3.90890e-13 33.242 pmc + R(18O) Calcite 2.05262e-03 23.65 permil + R(13C) Calcite 1.11252e-02 -4.9196 permil + R(14C) Calcite 3.93569e-13 33.47 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2391e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.4401e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7087e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.475e-05 6.456e-05 + [14C] 2.283e-15 2.276e-15 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 10.975 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.536e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -122.308 -122.307 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.103e-06 1.012e-06 -5.957 -5.995 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.055e-08 6.065e-08 -7.218 -7.217 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 1.682e-39 + H2 8.410e-40 8.423e-40 -39.075 -39.075 0.001 (0) +O(0) 1.173e-14 + O2 5.842e-15 5.851e-15 -14.233 -14.233 0.001 (0) + O[18O] 2.331e-17 2.335e-17 -16.632 -16.632 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -124.266 -124.265 0.001 (0) +[13C](4) 6.475e-05 + H[13C]O3- 5.223e-05 4.778e-05 -4.282 -4.321 -0.039 (0) + [13C]O2 1.096e-05 1.098e-05 -4.960 -4.959 0.001 (0) + CaH[13C]O3+ 1.103e-06 1.012e-06 -5.957 -5.995 -0.037 (0) + H[13C][18O]O2- 1.042e-07 9.533e-08 -6.982 -7.021 -0.039 (0) + H[13C]O[18O]O- 1.042e-07 9.533e-08 -6.982 -7.021 -0.039 (0) + H[13C]O2[18O]- 1.042e-07 9.533e-08 -6.982 -7.021 -0.039 (0) + Ca[13C]O3 6.055e-08 6.065e-08 -7.218 -7.217 0.001 (0) + [13C]O[18O] 4.558e-08 4.566e-08 -7.341 -7.340 0.001 (0) + [13C]O3-2 3.106e-08 2.176e-08 -7.508 -7.662 -0.155 (0) + CaH[13C][18O]O2+ 2.200e-09 2.019e-09 -8.657 -8.695 -0.037 (0) + CaH[13C]O2[18O]+ 2.200e-09 2.019e-09 -8.657 -8.695 -0.037 (0) + CaH[13C]O[18O]O+ 2.200e-09 2.019e-09 -8.657 -8.695 -0.037 (0) + Ca[13C]O2[18O] 3.624e-10 3.630e-10 -9.441 -9.440 0.001 (0) + H[13C][18O]O[18O]- 2.079e-10 1.902e-10 -9.682 -9.721 -0.039 (0) + H[13C][18O]2O- 2.079e-10 1.902e-10 -9.682 -9.721 -0.039 (0) + H[13C]O[18O]2- 2.079e-10 1.902e-10 -9.682 -9.721 -0.039 (0) + [13C]O2[18O]-2 1.859e-10 1.302e-10 -9.731 -9.885 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -134.722 -134.721 0.001 (0) +[14C](4) 2.283e-15 + H[14C]O3- 1.844e-15 1.687e-15 -14.734 -14.773 -0.039 (0) + [14C]O2 3.837e-16 3.843e-16 -15.416 -15.415 0.001 (0) + CaH[14C]O3+ 3.894e-17 3.572e-17 -16.410 -16.447 -0.037 (0) + H[14C][18O]O2- 3.679e-18 3.366e-18 -17.434 -17.473 -0.039 (0) + H[14C]O[18O]O- 3.679e-18 3.366e-18 -17.434 -17.473 -0.039 (0) + H[14C]O2[18O]- 3.679e-18 3.366e-18 -17.434 -17.473 -0.039 (0) + Ca[14C]O3 2.135e-18 2.138e-18 -17.671 -17.670 0.001 (0) + [14C]O[18O] 1.595e-18 1.598e-18 -17.797 -17.796 0.001 (0) + [14C]O3-2 1.095e-18 7.671e-19 -17.961 -18.115 -0.155 (0) + CaH[14C]O2[18O]+ 7.769e-20 7.127e-20 -19.110 -19.147 -0.037 (0) + CaH[14C][18O]O2+ 7.769e-20 7.127e-20 -19.110 -19.147 -0.037 (0) + CaH[14C]O[18O]O+ 7.769e-20 7.127e-20 -19.110 -19.147 -0.037 (0) + Ca[14C]O2[18O] 1.278e-20 1.280e-20 -19.894 -19.893 0.001 (0) + H[14C]O[18O]2- 7.340e-21 6.715e-21 -20.134 -20.173 -0.039 (0) + H[14C][18O]2O- 7.340e-21 6.715e-21 -20.134 -20.173 -0.039 (0) + H[14C][18O]O[18O]- 7.340e-21 6.715e-21 -20.134 -20.173 -0.039 (0) + [14C]O2[18O]-2 6.554e-21 4.592e-21 -20.183 -20.338 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.336e-17 + O[18O] 2.331e-17 2.335e-17 -16.632 -16.632 0.001 (0) + [18O]2 2.325e-20 2.329e-20 -19.633 -19.633 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -121.41 -124.27 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.31 -20.82 -1.50 [14C][18O]2 + [14C]H4(g) -131.86 -134.72 -2.86 [14C]H4 + [14C]O2(g) -13.95 -15.42 -1.47 [14C]O2 + [14C]O[18O](g) -16.33 -18.12 -1.79 [14C]O[18O] + [18O]2(g) -17.34 -19.63 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.48 -12.32 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.62 -6.92 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.41 -4.22 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.31 -9.62 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -119.45 -122.31 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -35.92 -39.07 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.34 -14.23 -2.89 O2 + O[18O](g) -14.04 -16.93 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 15. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.06e-03 + Calcite 4.97e-03 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.06e-05 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.28e-08 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.30e-11 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.53e-05 5.49e-06 1.09e-02 + Ca[13C]O2[18O](s) 3.41e-07 3.38e-08 6.74e-05 + Ca[13C]O[18O]2(s) 6.99e-10 6.93e-11 1.38e-07 + Ca[13C][18O]3(s) 4.78e-13 4.74e-14 9.46e-11 + Ca[14C]O3(s) 1.87e-15 1.04e-16 3.69e-13 + Ca[14C]O2[18O](s) 1.15e-17 6.39e-19 2.27e-15 + Ca[14C]O[18O]2(s) 2.36e-20 1.31e-21 4.67e-18 + Ca[14C][18O]3(s) 1.61e-23 8.97e-25 3.19e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9941 permil + R(13C) 1.10904e-02 -8.0364 permil + R(14C) 3.72937e-13 31.715 pmc + R(18O) H2O(l) 1.99518e-03 -4.9957 permil + R(18O) OH- 1.92122e-03 -41.883 permil + R(18O) H3O+ 2.04132e-03 18.012 permil + R(18O) O2(aq) 1.99518e-03 -4.9957 permil + R(13C) CO2(aq) 1.10110e-02 -15.135 permil + R(14C) CO2(aq) 3.67615e-13 31.263 pmc + R(18O) CO2(aq) 2.07915e-03 36.878 permil + R(18O) HCO3- 1.99518e-03 -4.9957 permil + R(13C) HCO3- 1.11068e-02 -6.5673 permil + R(14C) HCO3- 3.74039e-13 31.809 pmc + R(18O) CO3-2 1.99518e-03 -4.9957 permil + R(13C) CO3-2 1.10908e-02 -7.993 permil + R(14C) CO3-2 3.72966e-13 31.718 pmc + R(18O) Calcite 2.05262e-03 23.651 permil + R(13C) Calcite 1.11288e-02 -4.5996 permil + R(14C) Calcite 3.75522e-13 31.935 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2647e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -6.3283e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5116e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.477e-05 6.458e-05 + [14C] 2.178e-15 2.172e-15 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 10.961 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.536e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -122.196 -122.196 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.103e-06 1.012e-06 -5.957 -5.995 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.057e-08 6.067e-08 -7.218 -7.217 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 1.793e-39 + H2 8.966e-40 8.981e-40 -39.047 -39.047 0.001 (0) +O(0) 1.032e-14 + O2 5.139e-15 5.148e-15 -14.289 -14.288 0.001 (0) + O[18O] 2.051e-17 2.054e-17 -16.688 -16.687 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -124.155 -124.154 0.001 (0) +[13C](4) 6.477e-05 + H[13C]O3- 5.224e-05 4.780e-05 -4.282 -4.321 -0.039 (0) + [13C]O2 1.097e-05 1.098e-05 -4.960 -4.959 0.001 (0) + CaH[13C]O3+ 1.103e-06 1.012e-06 -5.957 -5.995 -0.037 (0) + H[13C]O[18O]O- 1.042e-07 9.536e-08 -6.982 -7.021 -0.039 (0) + H[13C]O2[18O]- 1.042e-07 9.536e-08 -6.982 -7.021 -0.039 (0) + H[13C][18O]O2- 1.042e-07 9.536e-08 -6.982 -7.021 -0.039 (0) + Ca[13C]O3 6.057e-08 6.067e-08 -7.218 -7.217 0.001 (0) + [13C]O[18O] 4.560e-08 4.567e-08 -7.341 -7.340 0.001 (0) + [13C]O3-2 3.107e-08 2.177e-08 -7.508 -7.662 -0.155 (0) + CaH[13C]O2[18O]+ 2.201e-09 2.019e-09 -8.657 -8.695 -0.037 (0) + CaH[13C]O[18O]O+ 2.201e-09 2.019e-09 -8.657 -8.695 -0.037 (0) + CaH[13C][18O]O2+ 2.201e-09 2.019e-09 -8.657 -8.695 -0.037 (0) + Ca[13C]O2[18O] 3.625e-10 3.631e-10 -9.441 -9.440 0.001 (0) + H[13C][18O]O[18O]- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) + H[13C][18O]2O- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) + H[13C]O[18O]2- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) + [13C]O2[18O]-2 1.860e-10 1.303e-10 -9.731 -9.885 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -134.631 -134.630 0.001 (0) +[14C](4) 2.178e-15 + H[14C]O3- 1.759e-15 1.610e-15 -14.755 -14.793 -0.039 (0) + [14C]O2 3.661e-16 3.667e-16 -15.436 -15.436 0.001 (0) + CaH[14C]O3+ 3.715e-17 3.408e-17 -16.430 -16.467 -0.037 (0) + H[14C][18O]O2- 3.510e-18 3.211e-18 -17.455 -17.493 -0.039 (0) + H[14C]O[18O]O- 3.510e-18 3.211e-18 -17.455 -17.493 -0.039 (0) + H[14C]O2[18O]- 3.510e-18 3.211e-18 -17.455 -17.493 -0.039 (0) + Ca[14C]O3 2.037e-18 2.040e-18 -17.691 -17.690 0.001 (0) + [14C]O[18O] 1.522e-18 1.525e-18 -17.817 -17.817 0.001 (0) + [14C]O3-2 1.045e-18 7.319e-19 -17.981 -18.136 -0.155 (0) + CaH[14C]O2[18O]+ 7.413e-20 6.800e-20 -19.130 -19.168 -0.037 (0) + CaH[14C][18O]O2+ 7.413e-20 6.800e-20 -19.130 -19.168 -0.037 (0) + CaH[14C]O[18O]O+ 7.413e-20 6.800e-20 -19.130 -19.168 -0.037 (0) + Ca[14C]O2[18O] 1.219e-20 1.221e-20 -19.914 -19.913 0.001 (0) + H[14C][18O]2O- 7.004e-21 6.407e-21 -20.155 -20.193 -0.039 (0) + H[14C][18O]O[18O]- 7.004e-21 6.407e-21 -20.155 -20.193 -0.039 (0) + H[14C]O[18O]2- 7.004e-21 6.407e-21 -20.155 -20.193 -0.039 (0) + [14C]O2[18O]-2 6.254e-21 4.381e-21 -20.204 -20.358 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.055e-17 + O[18O] 2.051e-17 2.054e-17 -16.688 -16.687 0.001 (0) + [18O]2 2.046e-20 2.049e-20 -19.689 -19.688 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -121.29 -124.15 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.33 -20.84 -1.50 [14C][18O]2 + [14C]H4(g) -131.77 -134.63 -2.86 [14C]H4 + [14C]O2(g) -13.97 -15.44 -1.47 [14C]O2 + [14C]O[18O](g) -16.35 -18.14 -1.79 [14C]O[18O] + [18O]2(g) -17.40 -19.69 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.50 -12.34 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.64 -6.94 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.43 -4.24 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.33 -9.64 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -119.34 -122.20 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -35.90 -39.05 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.40 -14.29 -2.89 O2 + O[18O](g) -14.10 -16.99 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 16. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.56e-03 + Calcite 5.46e-03 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.36e-05 3.03e-06 6.05e-03 + CaCO[18O]2(s) 6.90e-08 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.72e-11 4.25e-12 8.50e-09 + Ca[13C]O3(s) 6.08e-05 5.49e-06 1.09e-02 + Ca[13C]O2[18O](s) 3.74e-07 3.38e-08 6.74e-05 + Ca[13C]O[18O]2(s) 7.68e-10 6.94e-11 1.38e-07 + Ca[13C][18O]3(s) 5.26e-13 4.75e-14 9.46e-11 + Ca[14C]O3(s) 1.96e-15 9.46e-17 3.53e-13 + Ca[14C]O2[18O](s) 1.21e-17 5.83e-19 2.17e-15 + Ca[14C]O[18O]2(s) 2.48e-20 1.20e-21 4.46e-18 + Ca[14C][18O]3(s) 1.70e-23 8.18e-25 3.05e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.994 permil + R(13C) 1.10936e-02 -7.7455 permil + R(14C) 3.56587e-13 30.325 pmc + R(18O) H2O(l) 1.99518e-03 -4.9955 permil + R(18O) OH- 1.92122e-03 -41.883 permil + R(18O) H3O+ 2.04132e-03 18.012 permil + R(18O) O2(aq) 1.99518e-03 -4.9955 permil + R(13C) CO2(aq) 1.10142e-02 -14.847 permil + R(14C) CO2(aq) 3.51497e-13 29.892 pmc + R(18O) CO2(aq) 2.07915e-03 36.878 permil + R(18O) HCO3- 1.99518e-03 -4.9955 permil + R(13C) HCO3- 1.11100e-02 -6.2759 permil + R(14C) HCO3- 3.57640e-13 30.414 pmc + R(18O) CO3-2 1.99518e-03 -4.9955 permil + R(13C) CO3-2 1.10941e-02 -7.702 permil + R(14C) CO3-2 3.56614e-13 30.327 pmc + R(18O) Calcite 2.05262e-03 23.651 permil + R(13C) Calcite 1.11320e-02 -4.3077 permil + R(14C) Calcite 3.59058e-13 30.535 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2455e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7585e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.479e-05 6.460e-05 + [14C] 2.083e-15 2.076e-15 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.099 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.536e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 10 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.300 -123.299 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.104e-06 1.012e-06 -5.957 -5.995 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.058e-08 6.068e-08 -7.218 -7.217 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 9.501e-40 + H2 4.750e-40 4.758e-40 -39.323 -39.323 0.001 (0) +O(0) 3.676e-14 + O2 1.831e-14 1.834e-14 -13.737 -13.737 0.001 (0) + O[18O] 7.306e-17 7.318e-17 -16.136 -16.136 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -125.258 -125.257 0.001 (0) +[13C](4) 6.479e-05 + H[13C]O3- 5.226e-05 4.781e-05 -4.282 -4.320 -0.039 (0) + [13C]O2 1.097e-05 1.099e-05 -4.960 -4.959 0.001 (0) + CaH[13C]O3+ 1.104e-06 1.012e-06 -5.957 -5.995 -0.037 (0) + H[13C]O2[18O]- 1.043e-07 9.539e-08 -6.982 -7.020 -0.039 (0) + H[13C][18O]O2- 1.043e-07 9.539e-08 -6.982 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.043e-07 9.539e-08 -6.982 -7.020 -0.039 (0) + Ca[13C]O3 6.058e-08 6.068e-08 -7.218 -7.217 0.001 (0) + [13C]O[18O] 4.561e-08 4.569e-08 -7.341 -7.340 0.001 (0) + [13C]O3-2 3.108e-08 2.177e-08 -7.508 -7.662 -0.155 (0) + CaH[13C]O[18O]O+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037 (0) + CaH[13C][18O]O2+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037 (0) + CaH[13C]O2[18O]+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037 (0) + Ca[13C]O2[18O] 3.626e-10 3.632e-10 -9.441 -9.440 0.001 (0) + H[13C][18O]O[18O]- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) + H[13C][18O]2O- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) + H[13C]O[18O]2- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) + [13C]O2[18O]-2 1.860e-10 1.303e-10 -9.730 -9.885 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -135.754 -135.753 0.001 (0) +[14C](4) 2.083e-15 + H[14C]O3- 1.682e-15 1.539e-15 -14.774 -14.813 -0.039 (0) + [14C]O2 3.500e-16 3.506e-16 -15.456 -15.455 0.001 (0) + CaH[14C]O3+ 3.552e-17 3.259e-17 -16.449 -16.487 -0.037 (0) + H[14C][18O]O2- 3.356e-18 3.071e-18 -17.474 -17.513 -0.039 (0) + H[14C]O[18O]O- 3.356e-18 3.071e-18 -17.474 -17.513 -0.039 (0) + H[14C]O2[18O]- 3.356e-18 3.071e-18 -17.474 -17.513 -0.039 (0) + Ca[14C]O3 1.947e-18 1.951e-18 -17.711 -17.710 0.001 (0) + [14C]O[18O] 1.456e-18 1.458e-18 -17.837 -17.836 0.001 (0) + [14C]O3-2 9.990e-19 6.998e-19 -18.000 -18.155 -0.155 (0) + CaH[14C]O2[18O]+ 7.088e-20 6.502e-20 -19.150 -19.187 -0.037 (0) + CaH[14C][18O]O2+ 7.088e-20 6.502e-20 -19.150 -19.187 -0.037 (0) + CaH[14C]O[18O]O+ 7.088e-20 6.502e-20 -19.150 -19.187 -0.037 (0) + Ca[14C]O2[18O] 1.166e-20 1.168e-20 -19.933 -19.933 0.001 (0) + H[14C][18O]O[18O]- 6.697e-21 6.127e-21 -20.174 -20.213 -0.039 (0) + H[14C]O[18O]2- 6.697e-21 6.127e-21 -20.174 -20.213 -0.039 (0) + H[14C][18O]2O- 6.697e-21 6.127e-21 -20.174 -20.213 -0.039 (0) + [14C]O2[18O]-2 5.980e-21 4.189e-21 -20.223 -20.378 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 7.320e-17 + O[18O] 7.306e-17 7.318e-17 -16.136 -16.136 0.001 (0) + [18O]2 7.288e-20 7.300e-20 -19.137 -19.137 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.40 -125.26 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.35 -20.86 -1.50 [14C][18O]2 + [14C]H4(g) -132.89 -135.75 -2.86 [14C]H4 + [14C]O2(g) -13.99 -15.46 -1.47 [14C]O2 + [14C]O[18O](g) -16.37 -18.16 -1.79 [14C]O[18O] + [18O]2(g) -16.85 -19.14 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.52 -12.36 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.66 -6.96 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.45 -4.26 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.35 -9.66 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.44 -123.30 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.17 -39.32 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.84 -13.74 -2.89 O2 + O[18O](g) -13.54 -16.44 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 17. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 6.06e-03 + Calcite 5.95e-03 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.67e-05 3.03e-06 6.05e-03 + CaCO[18O]2(s) 7.52e-08 6.21e-09 1.24e-05 + CaC[18O]3(s) 5.15e-11 4.25e-12 8.50e-09 + Ca[13C]O3(s) 6.63e-05 5.49e-06 1.09e-02 + Ca[13C]O2[18O](s) 4.08e-07 3.38e-08 6.74e-05 + Ca[13C]O[18O]2(s) 8.38e-10 6.94e-11 1.38e-07 + Ca[13C][18O]3(s) 5.73e-13 4.75e-14 9.47e-11 + Ca[14C]O3(s) 2.05e-15 8.67e-17 3.38e-13 + Ca[14C]O2[18O](s) 1.26e-17 5.34e-19 2.08e-15 + Ca[14C]O[18O]2(s) 2.59e-20 1.10e-21 4.27e-18 + Ca[14C][18O]3(s) 1.77e-23 7.50e-25 2.92e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9939 permil + R(13C) 1.10966e-02 -7.4789 permil + R(14C) 3.41609e-13 29.051 pmc + R(18O) H2O(l) 1.99518e-03 -4.9954 permil + R(18O) OH- 1.92122e-03 -41.883 permil + R(18O) H3O+ 2.04132e-03 18.012 permil + R(18O) O2(aq) 1.99518e-03 -4.9954 permil + R(13C) CO2(aq) 1.10172e-02 -14.582 permil + R(14C) CO2(aq) 3.36734e-13 28.637 pmc + R(18O) CO2(aq) 2.07915e-03 36.878 permil + R(18O) HCO3- 1.99518e-03 -4.9954 permil + R(13C) HCO3- 1.11130e-02 -6.0089 permil + R(14C) HCO3- 3.42618e-13 29.137 pmc + R(18O) CO3-2 1.99518e-03 -4.9954 permil + R(13C) CO3-2 1.10971e-02 -7.4354 permil + R(14C) CO3-2 3.41636e-13 29.053 pmc + R(18O) Calcite 2.05262e-03 23.651 permil + R(13C) Calcite 1.11350e-02 -4.0402 permil + R(14C) Calcite 3.43977e-13 29.253 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2466e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.4401e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7404e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.481e-05 6.462e-05 + [14C] 1.995e-15 1.989e-15 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.157 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.536e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.764 -123.763 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.104e-06 1.013e-06 -5.957 -5.995 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.060e-08 6.070e-08 -7.218 -7.217 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 7.273e-40 + H2 3.636e-40 3.642e-40 -39.439 -39.439 0.001 (0) +O(0) 6.273e-14 + O2 3.124e-14 3.129e-14 -13.505 -13.505 0.001 (0) + O[18O] 1.247e-16 1.249e-16 -15.904 -15.904 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -125.722 -125.721 0.001 (0) +[13C](4) 6.481e-05 + H[13C]O3- 5.227e-05 4.782e-05 -4.282 -4.320 -0.039 (0) + [13C]O2 1.097e-05 1.099e-05 -4.960 -4.959 0.001 (0) + CaH[13C]O3+ 1.104e-06 1.013e-06 -5.957 -5.995 -0.037 (0) + H[13C][18O]O2- 1.043e-07 9.541e-08 -6.982 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.043e-07 9.541e-08 -6.982 -7.020 -0.039 (0) + H[13C]O2[18O]- 1.043e-07 9.541e-08 -6.982 -7.020 -0.039 (0) + Ca[13C]O3 6.060e-08 6.070e-08 -7.218 -7.217 0.001 (0) + [13C]O[18O] 4.562e-08 4.570e-08 -7.341 -7.340 0.001 (0) + [13C]O3-2 3.109e-08 2.178e-08 -7.507 -7.662 -0.155 (0) + CaH[13C][18O]O2+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037 (0) + CaH[13C]O2[18O]+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037 (0) + CaH[13C]O[18O]O+ 2.202e-09 2.020e-09 -8.657 -8.695 -0.037 (0) + Ca[13C]O2[18O] 3.627e-10 3.633e-10 -9.440 -9.440 0.001 (0) + H[13C][18O]O[18O]- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) + H[13C][18O]2O- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) + [13C]O2[18O]-2 1.861e-10 1.304e-10 -9.730 -9.885 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -136.237 -136.236 0.001 (0) +[14C](4) 1.995e-15 + H[14C]O3- 1.612e-15 1.474e-15 -14.793 -14.831 -0.039 (0) + [14C]O2 3.353e-16 3.359e-16 -15.475 -15.474 0.001 (0) + CaH[14C]O3+ 3.403e-17 3.122e-17 -16.468 -16.506 -0.037 (0) + H[14C][18O]O2- 3.215e-18 2.942e-18 -17.493 -17.531 -0.039 (0) + H[14C]O[18O]O- 3.215e-18 2.942e-18 -17.493 -17.531 -0.039 (0) + H[14C]O2[18O]- 3.215e-18 2.942e-18 -17.493 -17.531 -0.039 (0) + Ca[14C]O3 1.866e-18 1.869e-18 -17.729 -17.728 0.001 (0) + [14C]O[18O] 1.394e-18 1.397e-18 -17.856 -17.855 0.001 (0) + [14C]O3-2 9.570e-19 6.704e-19 -18.019 -18.174 -0.155 (0) + CaH[14C]O2[18O]+ 6.790e-20 6.229e-20 -19.168 -19.206 -0.037 (0) + CaH[14C][18O]O2+ 6.790e-20 6.229e-20 -19.168 -19.206 -0.037 (0) + CaH[14C]O[18O]O+ 6.790e-20 6.229e-20 -19.168 -19.206 -0.037 (0) + Ca[14C]O2[18O] 1.117e-20 1.119e-20 -19.952 -19.951 0.001 (0) + H[14C]O[18O]2- 6.415e-21 5.869e-21 -20.193 -20.231 -0.039 (0) + H[14C][18O]2O- 6.415e-21 5.869e-21 -20.193 -20.231 -0.039 (0) + H[14C][18O]O[18O]- 6.415e-21 5.869e-21 -20.193 -20.231 -0.039 (0) + [14C]O2[18O]-2 5.728e-21 4.013e-21 -20.242 -20.397 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.249e-16 + O[18O] 1.247e-16 1.249e-16 -15.904 -15.904 0.001 (0) + [18O]2 1.244e-19 1.246e-19 -18.905 -18.905 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.86 -125.72 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.37 -20.87 -1.50 [14C][18O]2 + [14C]H4(g) -133.38 -136.24 -2.86 [14C]H4 + [14C]O2(g) -14.01 -15.47 -1.47 [14C]O2 + [14C]O[18O](g) -16.39 -18.17 -1.79 [14C]O[18O] + [18O]2(g) -16.61 -18.90 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.53 -12.38 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.68 -6.98 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.47 -4.28 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.37 -9.68 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.90 -123.76 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.29 -39.44 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.61 -13.50 -2.89 O2 + O[18O](g) -13.31 -16.20 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 18. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 6.56e-03 + Calcite 6.44e-03 4.91e-04 9.83e-01 + CaCO2[18O](s) 3.97e-05 3.03e-06 6.05e-03 + CaCO[18O]2(s) 8.15e-08 6.21e-09 1.24e-05 + CaC[18O]3(s) 5.57e-11 4.25e-12 8.50e-09 + Ca[13C]O3(s) 7.18e-05 5.49e-06 1.09e-02 + Ca[13C]O2[18O](s) 4.42e-07 3.38e-08 6.74e-05 + Ca[13C]O[18O]2(s) 9.07e-10 6.94e-11 1.38e-07 + Ca[13C][18O]3(s) 6.21e-13 4.75e-14 9.47e-11 + Ca[14C]O3(s) 2.13e-15 7.97e-17 3.24e-13 + Ca[14C]O2[18O](s) 1.31e-17 4.91e-19 2.00e-15 + Ca[14C]O[18O]2(s) 2.69e-20 1.01e-21 4.10e-18 + Ca[14C][18O]3(s) 1.84e-23 6.89e-25 2.81e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9937 permil + R(13C) 1.10993e-02 -7.2338 permil + R(14C) 3.27839e-13 27.88 pmc + R(18O) H2O(l) 1.99518e-03 -4.9952 permil + R(18O) OH- 1.92122e-03 -41.882 permil + R(18O) H3O+ 2.04132e-03 18.013 permil + R(18O) O2(aq) 1.99518e-03 -4.9952 permil + R(13C) CO2(aq) 1.10199e-02 -14.339 permil + R(14C) CO2(aq) 3.23160e-13 27.482 pmc + R(18O) CO2(aq) 2.07915e-03 36.879 permil + R(18O) HCO3- 1.99518e-03 -4.9952 permil + R(13C) HCO3- 1.11158e-02 -5.7634 permil + R(14C) HCO3- 3.28808e-13 27.963 pmc + R(18O) CO3-2 1.99518e-03 -4.9952 permil + R(13C) CO3-2 1.10998e-02 -7.1903 permil + R(14C) CO3-2 3.27865e-13 27.882 pmc + R(18O) Calcite 2.05262e-03 23.651 permil + R(13C) Calcite 1.11378e-02 -3.7942 permil + R(14C) Calcite 3.30111e-13 28.073 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2711e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -6.6613e-13 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7143e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.482e-05 6.463e-05 + [14C] 1.915e-15 1.909e-15 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.155 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.536e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.752 -123.751 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.104e-06 1.013e-06 -5.957 -5.994 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.061e-08 6.071e-08 -7.217 -7.217 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 7.324e-40 + H2 3.662e-40 3.668e-40 -39.436 -39.436 0.001 (0) +O(0) 6.186e-14 + O2 3.080e-14 3.086e-14 -13.511 -13.511 0.001 (0) + O[18O] 1.229e-16 1.231e-16 -15.910 -15.910 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -125.710 -125.709 0.001 (0) +[13C](4) 6.482e-05 + H[13C]O3- 5.229e-05 4.783e-05 -4.282 -4.320 -0.039 (0) + [13C]O2 1.097e-05 1.099e-05 -4.960 -4.959 0.001 (0) + CaH[13C]O3+ 1.104e-06 1.013e-06 -5.957 -5.994 -0.037 (0) + H[13C]O[18O]O- 1.043e-07 9.544e-08 -6.982 -7.020 -0.039 (0) + H[13C]O2[18O]- 1.043e-07 9.544e-08 -6.982 -7.020 -0.039 (0) + H[13C][18O]O2- 1.043e-07 9.544e-08 -6.982 -7.020 -0.039 (0) + Ca[13C]O3 6.061e-08 6.071e-08 -7.217 -7.217 0.001 (0) + [13C]O[18O] 4.563e-08 4.571e-08 -7.341 -7.340 0.001 (0) + [13C]O3-2 3.109e-08 2.178e-08 -7.507 -7.662 -0.155 (0) + CaH[13C]O2[18O]+ 2.203e-09 2.021e-09 -8.657 -8.694 -0.037 (0) + CaH[13C]O[18O]O+ 2.203e-09 2.021e-09 -8.657 -8.694 -0.037 (0) + CaH[13C][18O]O2+ 2.203e-09 2.021e-09 -8.657 -8.694 -0.037 (0) + Ca[13C]O2[18O] 3.628e-10 3.634e-10 -9.440 -9.440 0.001 (0) + H[13C][18O]O[18O]- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) + H[13C][18O]2O- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) + [13C]O2[18O]-2 1.861e-10 1.304e-10 -9.730 -9.885 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -136.243 -136.242 0.001 (0) +[14C](4) 1.915e-15 + H[14C]O3- 1.547e-15 1.415e-15 -14.811 -14.849 -0.039 (0) + [14C]O2 3.218e-16 3.223e-16 -15.492 -15.492 0.001 (0) + CaH[14C]O3+ 3.266e-17 2.996e-17 -16.486 -16.523 -0.037 (0) + H[14C][18O]O2- 3.086e-18 2.823e-18 -17.511 -17.549 -0.039 (0) + H[14C]O[18O]O- 3.086e-18 2.823e-18 -17.511 -17.549 -0.039 (0) + H[14C]O2[18O]- 3.086e-18 2.823e-18 -17.511 -17.549 -0.039 (0) + Ca[14C]O3 1.790e-18 1.793e-18 -17.747 -17.746 0.001 (0) + [14C]O[18O] 1.338e-18 1.340e-18 -17.873 -17.873 0.001 (0) + [14C]O3-2 9.185e-19 6.434e-19 -18.037 -18.192 -0.155 (0) + CaH[14C]O2[18O]+ 6.516e-20 5.977e-20 -19.186 -19.223 -0.037 (0) + CaH[14C][18O]O2+ 6.516e-20 5.977e-20 -19.186 -19.223 -0.037 (0) + CaH[14C]O[18O]O+ 6.516e-20 5.977e-20 -19.186 -19.223 -0.037 (0) + Ca[14C]O2[18O] 1.072e-20 1.073e-20 -19.970 -19.969 0.001 (0) + H[14C][18O]2O- 6.157e-21 5.633e-21 -20.211 -20.249 -0.039 (0) + H[14C][18O]O[18O]- 6.157e-21 5.633e-21 -20.211 -20.249 -0.039 (0) + H[14C]O[18O]2- 6.157e-21 5.633e-21 -20.211 -20.249 -0.039 (0) + [14C]O2[18O]-2 5.497e-21 3.851e-21 -20.260 -20.414 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.232e-16 + O[18O] 1.229e-16 1.231e-16 -15.910 -15.910 0.001 (0) + [18O]2 1.226e-19 1.228e-19 -18.911 -18.911 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.85 -125.71 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.39 -20.89 -1.50 [14C][18O]2 + [14C]H4(g) -133.38 -136.24 -2.86 [14C]H4 + [14C]O2(g) -14.02 -15.49 -1.47 [14C]O2 + [14C]O[18O](g) -16.40 -18.19 -1.79 [14C]O[18O] + [18O]2(g) -16.62 -18.91 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.55 -12.40 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.70 -7.00 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.49 -4.30 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.39 -9.70 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.89 -123.75 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.29 -39.44 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.62 -13.51 -2.89 O2 + O[18O](g) -13.32 -16.21 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 19. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 7.06e-03 + Calcite 6.94e-03 4.91e-04 9.83e-01 + CaCO2[18O](s) 4.27e-05 3.03e-06 6.05e-03 + CaCO[18O]2(s) 8.77e-08 6.21e-09 1.24e-05 + CaC[18O]3(s) 6.00e-11 4.25e-12 8.50e-09 + Ca[13C]O3(s) 7.73e-05 5.49e-06 1.10e-02 + Ca[13C]O2[18O](s) 4.76e-07 3.38e-08 6.74e-05 + Ca[13C]O[18O]2(s) 9.77e-10 6.94e-11 1.38e-07 + Ca[13C][18O]3(s) 6.68e-13 4.75e-14 9.47e-11 + Ca[14C]O3(s) 2.20e-15 7.35e-17 3.12e-13 + Ca[14C]O2[18O](s) 1.36e-17 4.53e-19 1.92e-15 + Ca[14C]O[18O]2(s) 2.78e-20 9.29e-22 3.94e-18 + Ca[14C][18O]3(s) 1.90e-23 6.36e-25 2.70e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9936 permil + R(13C) 1.11019e-02 -7.0076 permil + R(14C) 3.15136e-13 26.8 pmc + R(18O) H2O(l) 1.99518e-03 -4.9951 permil + R(18O) OH- 1.92122e-03 -41.882 permil + R(18O) H3O+ 2.04132e-03 18.013 permil + R(18O) O2(aq) 1.99518e-03 -4.9951 permil + R(13C) CO2(aq) 1.10224e-02 -14.114 permil + R(14C) CO2(aq) 3.10639e-13 26.417 pmc + R(18O) CO2(aq) 2.07915e-03 36.879 permil + R(18O) HCO3- 1.99518e-03 -4.9951 permil + R(13C) HCO3- 1.11183e-02 -5.537 permil + R(14C) HCO3- 3.16067e-13 26.879 pmc + R(18O) CO3-2 1.99518e-03 -4.9951 permil + R(13C) CO3-2 1.11023e-02 -6.9641 permil + R(14C) CO3-2 3.15161e-13 26.802 pmc + R(18O) Calcite 2.05263e-03 23.651 permil + R(13C) Calcite 1.11403e-02 -3.5673 permil + R(14C) Calcite 3.17321e-13 26.986 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.253e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6473e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.484e-05 6.465e-05 + [14C] 1.840e-15 1.835e-15 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.216 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.535e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.242 -124.241 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.104e-06 1.013e-06 -5.957 -5.994 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.063e-08 6.073e-08 -7.217 -7.217 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 5.524e-40 + H2 2.762e-40 2.766e-40 -39.559 -39.558 0.001 (0) +O(0) 1.087e-13 + O2 5.416e-14 5.425e-14 -13.266 -13.266 0.001 (0) + O[18O] 2.161e-16 2.165e-16 -15.665 -15.665 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.200 -126.199 0.001 (0) +[13C](4) 6.484e-05 + H[13C]O3- 5.230e-05 4.785e-05 -4.282 -4.320 -0.039 (0) + [13C]O2 1.098e-05 1.099e-05 -4.960 -4.959 0.001 (0) + CaH[13C]O3+ 1.104e-06 1.013e-06 -5.957 -5.994 -0.037 (0) + H[13C]O2[18O]- 1.043e-07 9.546e-08 -6.982 -7.020 -0.039 (0) + H[13C][18O]O2- 1.043e-07 9.546e-08 -6.982 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.043e-07 9.546e-08 -6.982 -7.020 -0.039 (0) + Ca[13C]O3 6.063e-08 6.073e-08 -7.217 -7.217 0.001 (0) + [13C]O[18O] 4.564e-08 4.572e-08 -7.341 -7.340 0.001 (0) + [13C]O3-2 3.110e-08 2.179e-08 -7.507 -7.662 -0.155 (0) + CaH[13C]O[18O]O+ 2.203e-09 2.021e-09 -8.657 -8.694 -0.037 (0) + CaH[13C][18O]O2+ 2.203e-09 2.021e-09 -8.657 -8.694 -0.037 (0) + CaH[13C]O2[18O]+ 2.203e-09 2.021e-09 -8.657 -8.694 -0.037 (0) + Ca[13C]O2[18O] 3.629e-10 3.635e-10 -9.440 -9.440 0.001 (0) + H[13C][18O]O[18O]- 2.082e-10 1.905e-10 -9.682 -9.720 -0.039 (0) + H[13C][18O]2O- 2.082e-10 1.905e-10 -9.682 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.082e-10 1.905e-10 -9.682 -9.720 -0.039 (0) + [13C]O2[18O]-2 1.862e-10 1.304e-10 -9.730 -9.885 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -136.750 -136.749 0.001 (0) +[14C](4) 1.840e-15 + H[14C]O3- 1.487e-15 1.360e-15 -14.828 -14.866 -0.039 (0) + [14C]O2 3.093e-16 3.099e-16 -15.510 -15.509 0.001 (0) + CaH[14C]O3+ 3.139e-17 2.880e-17 -16.503 -16.541 -0.037 (0) + H[14C][18O]O2- 2.966e-18 2.714e-18 -17.528 -17.566 -0.039 (0) + H[14C]O[18O]O- 2.966e-18 2.714e-18 -17.528 -17.566 -0.039 (0) + H[14C]O2[18O]- 2.966e-18 2.714e-18 -17.528 -17.566 -0.039 (0) + Ca[14C]O3 1.721e-18 1.724e-18 -17.764 -17.763 0.001 (0) + [14C]O[18O] 1.286e-18 1.288e-18 -17.891 -17.890 0.001 (0) + [14C]O3-2 8.829e-19 6.185e-19 -18.054 -18.209 -0.155 (0) + CaH[14C]O2[18O]+ 6.264e-20 5.746e-20 -19.203 -19.241 -0.037 (0) + CaH[14C][18O]O2+ 6.264e-20 5.746e-20 -19.203 -19.241 -0.037 (0) + CaH[14C]O[18O]O+ 6.264e-20 5.746e-20 -19.203 -19.241 -0.037 (0) + Ca[14C]O2[18O] 1.030e-20 1.032e-20 -19.987 -19.986 0.001 (0) + H[14C][18O]O[18O]- 5.918e-21 5.414e-21 -20.228 -20.266 -0.039 (0) + H[14C]O[18O]2- 5.918e-21 5.414e-21 -20.228 -20.266 -0.039 (0) + H[14C][18O]2O- 5.918e-21 5.414e-21 -20.228 -20.266 -0.039 (0) + [14C]O2[18O]-2 5.284e-21 3.702e-21 -20.277 -20.432 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.165e-16 + O[18O] 2.161e-16 2.165e-16 -15.665 -15.665 0.001 (0) + [18O]2 2.156e-19 2.159e-19 -18.666 -18.666 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.34 -126.20 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.41 -20.91 -1.50 [14C][18O]2 + [14C]H4(g) -133.89 -136.75 -2.86 [14C]H4 + [14C]O2(g) -14.04 -15.51 -1.47 [14C]O2 + [14C]O[18O](g) -16.42 -18.21 -1.79 [14C]O[18O] + [18O]2(g) -16.38 -18.67 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.57 -12.41 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.72 -7.01 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.51 -4.31 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.40 -9.71 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.38 -124.24 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.41 -39.56 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.37 -13.27 -2.89 O2 + O[18O](g) -13.07 -15.97 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 20. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 7.56e-03 + Calcite 7.43e-03 4.91e-04 9.83e-01 + CaCO2[18O](s) 4.57e-05 3.03e-06 6.05e-03 + CaCO[18O]2(s) 9.39e-08 6.21e-09 1.24e-05 + CaC[18O]3(s) 6.42e-11 4.25e-12 8.50e-09 + Ca[13C]O3(s) 8.28e-05 5.49e-06 1.10e-02 + Ca[13C]O2[18O](s) 5.10e-07 3.38e-08 6.74e-05 + Ca[13C]O[18O]2(s) 1.05e-09 6.94e-11 1.38e-07 + Ca[13C][18O]3(s) 7.16e-13 4.75e-14 9.47e-11 + Ca[14C]O3(s) 2.27e-15 6.80e-17 3.00e-13 + Ca[14C]O2[18O](s) 1.40e-17 4.19e-19 1.85e-15 + Ca[14C]O[18O]2(s) 2.87e-20 8.60e-22 3.80e-18 + Ca[14C][18O]3(s) 1.96e-23 5.88e-25 2.60e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9934 permil + R(13C) 1.11042e-02 -6.7983 permil + R(14C) 3.03381e-13 25.8 pmc + R(18O) H2O(l) 1.99518e-03 -4.995 permil + R(18O) OH- 1.92122e-03 -41.882 permil + R(18O) H3O+ 2.04132e-03 18.013 permil + R(18O) O2(aq) 1.99518e-03 -4.995 permil + R(13C) CO2(aq) 1.10247e-02 -13.906 permil + R(14C) CO2(aq) 2.99051e-13 25.432 pmc + R(18O) CO2(aq) 2.07915e-03 36.879 permil + R(18O) HCO3- 1.99518e-03 -4.995 permil + R(13C) HCO3- 1.11206e-02 -5.3273 permil + R(14C) HCO3- 3.04277e-13 25.876 pmc + R(18O) CO3-2 1.99518e-03 -4.995 permil + R(13C) CO3-2 1.11047e-02 -6.7548 permil + R(14C) CO3-2 3.03405e-13 25.802 pmc + R(18O) Calcite 2.05263e-03 23.651 permil + R(13C) Calcite 1.11427e-02 -3.3572 permil + R(14C) Calcite 3.05484e-13 25.979 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2586e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6224e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.485e-05 6.466e-05 + [14C] 1.772e-15 1.767e-15 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.231 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.535e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.363 -124.362 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.105e-06 1.013e-06 -5.957 -5.994 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.064e-08 6.074e-08 -7.217 -7.217 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 5.152e-40 + H2 2.576e-40 2.580e-40 -39.589 -39.588 0.001 (0) +O(0) 1.250e-13 + O2 6.225e-14 6.236e-14 -13.206 -13.205 0.001 (0) + O[18O] 2.484e-16 2.488e-16 -15.605 -15.604 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.321 -126.320 0.001 (0) +[13C](4) 6.485e-05 + H[13C]O3- 5.231e-05 4.786e-05 -4.281 -4.320 -0.039 (0) + [13C]O2 1.098e-05 1.100e-05 -4.959 -4.959 0.001 (0) + CaH[13C]O3+ 1.105e-06 1.013e-06 -5.957 -5.994 -0.037 (0) + H[13C][18O]O2- 1.044e-07 9.548e-08 -6.981 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.044e-07 9.548e-08 -6.981 -7.020 -0.039 (0) + H[13C]O2[18O]- 1.044e-07 9.548e-08 -6.981 -7.020 -0.039 (0) + Ca[13C]O3 6.064e-08 6.074e-08 -7.217 -7.217 0.001 (0) + [13C]O[18O] 4.565e-08 4.573e-08 -7.341 -7.340 0.001 (0) + [13C]O3-2 3.111e-08 2.179e-08 -7.507 -7.662 -0.155 (0) + CaH[13C][18O]O2+ 2.204e-09 2.022e-09 -8.657 -8.694 -0.037 (0) + CaH[13C]O2[18O]+ 2.204e-09 2.022e-09 -8.657 -8.694 -0.037 (0) + CaH[13C]O[18O]O+ 2.204e-09 2.022e-09 -8.657 -8.694 -0.037 (0) + Ca[13C]O2[18O] 3.630e-10 3.636e-10 -9.440 -9.439 0.001 (0) + H[13C][18O]O[18O]- 2.082e-10 1.905e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.082e-10 1.905e-10 -9.681 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.082e-10 1.905e-10 -9.681 -9.720 -0.039 (0) + [13C]O2[18O]-2 1.862e-10 1.304e-10 -9.730 -9.885 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -136.887 -136.887 0.001 (0) +[14C](4) 1.772e-15 + H[14C]O3- 1.431e-15 1.309e-15 -14.844 -14.883 -0.039 (0) + [14C]O2 2.978e-16 2.983e-16 -15.526 -15.525 0.001 (0) + CaH[14C]O3+ 3.022e-17 2.772e-17 -16.520 -16.557 -0.037 (0) + H[14C][18O]O2- 2.856e-18 2.612e-18 -17.544 -17.583 -0.039 (0) + H[14C]O[18O]O- 2.856e-18 2.612e-18 -17.544 -17.583 -0.039 (0) + H[14C]O2[18O]- 2.856e-18 2.612e-18 -17.544 -17.583 -0.039 (0) + Ca[14C]O3 1.657e-18 1.660e-18 -17.781 -17.780 0.001 (0) + [14C]O[18O] 1.238e-18 1.240e-18 -17.907 -17.906 0.001 (0) + [14C]O3-2 8.499e-19 5.954e-19 -18.071 -18.225 -0.155 (0) + CaH[14C]O2[18O]+ 6.030e-20 5.532e-20 -19.220 -19.257 -0.037 (0) + CaH[14C][18O]O2+ 6.030e-20 5.532e-20 -19.220 -19.257 -0.037 (0) + CaH[14C]O[18O]O+ 6.030e-20 5.532e-20 -19.220 -19.257 -0.037 (0) + Ca[14C]O2[18O] 9.917e-21 9.933e-21 -20.004 -20.003 0.001 (0) + H[14C]O[18O]2- 5.697e-21 5.212e-21 -20.244 -20.283 -0.039 (0) + H[14C][18O]2O- 5.697e-21 5.212e-21 -20.244 -20.283 -0.039 (0) + H[14C][18O]O[18O]- 5.697e-21 5.212e-21 -20.244 -20.283 -0.039 (0) + [14C]O2[18O]-2 5.087e-21 3.564e-21 -20.294 -20.448 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.489e-16 + O[18O] 2.484e-16 2.488e-16 -15.605 -15.604 0.001 (0) + [18O]2 2.478e-19 2.482e-19 -18.606 -18.605 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.46 -126.32 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.42 -20.93 -1.50 [14C][18O]2 + [14C]H4(g) -134.03 -136.89 -2.86 [14C]H4 + [14C]O2(g) -14.06 -15.53 -1.47 [14C]O2 + [14C]O[18O](g) -16.44 -18.23 -1.79 [14C]O[18O] + [18O]2(g) -16.31 -18.61 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.59 -12.43 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.73 -7.03 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.52 -4.33 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.42 -9.73 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.50 -124.36 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.44 -39.59 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.31 -13.21 -2.89 O2 + O[18O](g) -13.01 -15.91 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 21. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 8.06e-03 + Calcite 7.92e-03 4.91e-04 9.83e-01 + CaCO2[18O](s) 4.88e-05 3.03e-06 6.05e-03 + CaCO[18O]2(s) 1.00e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 6.85e-11 4.25e-12 8.50e-09 + Ca[13C]O3(s) 8.82e-05 5.49e-06 1.10e-02 + Ca[13C]O2[18O](s) 5.43e-07 3.38e-08 6.75e-05 + Ca[13C]O[18O]2(s) 1.12e-09 6.94e-11 1.38e-07 + Ca[13C][18O]3(s) 7.63e-13 4.75e-14 9.47e-11 + Ca[14C]O3(s) 2.33e-15 6.31e-17 2.89e-13 + Ca[14C]O2[18O](s) 1.44e-17 3.89e-19 1.78e-15 + Ca[14C]O[18O]2(s) 2.95e-20 7.98e-22 3.66e-18 + Ca[14C][18O]3(s) 2.02e-23 5.46e-25 2.50e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9933 permil + R(13C) 1.11064e-02 -6.604 permil + R(14C) 2.92472e-13 24.872 pmc + R(18O) H2O(l) 1.99518e-03 -4.9948 permil + R(18O) OH- 1.92122e-03 -41.882 permil + R(18O) H3O+ 2.04132e-03 18.013 permil + R(18O) O2(aq) 1.99518e-03 -4.9948 permil + R(13C) CO2(aq) 1.10269e-02 -13.713 permil + R(14C) CO2(aq) 2.88297e-13 24.517 pmc + R(18O) CO2(aq) 2.07915e-03 36.879 permil + R(18O) HCO3- 1.99518e-03 -4.9948 permil + R(13C) HCO3- 1.11228e-02 -5.1328 permil + R(14C) HCO3- 2.93335e-13 24.946 pmc + R(18O) CO3-2 1.99518e-03 -4.9948 permil + R(13C) CO3-2 1.11069e-02 -6.5605 permil + R(14C) CO3-2 2.92494e-13 24.874 pmc + R(18O) Calcite 2.05263e-03 23.651 permil + R(13C) Calcite 1.11448e-02 -3.1623 permil + R(14C) Calcite 2.94499e-13 25.045 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2573e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6432e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.486e-05 6.467e-05 + [14C] 1.708e-15 1.703e-15 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.221 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.535e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 7 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.280 -124.279 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.105e-06 1.013e-06 -5.957 -5.994 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.065e-08 6.075e-08 -7.217 -7.216 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 5.405e-40 + H2 2.702e-40 2.707e-40 -39.568 -39.568 0.001 (0) +O(0) 1.136e-13 + O2 5.658e-14 5.667e-14 -13.247 -13.247 0.001 (0) + O[18O] 2.258e-16 2.261e-16 -15.646 -15.646 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.238 -126.237 0.001 (0) +[13C](4) 6.486e-05 + H[13C]O3- 5.232e-05 4.786e-05 -4.281 -4.320 -0.039 (0) + [13C]O2 1.098e-05 1.100e-05 -4.959 -4.959 0.001 (0) + CaH[13C]O3+ 1.105e-06 1.013e-06 -5.957 -5.994 -0.037 (0) + H[13C]O[18O]O- 1.044e-07 9.550e-08 -6.981 -7.020 -0.039 (0) + H[13C]O2[18O]- 1.044e-07 9.550e-08 -6.981 -7.020 -0.039 (0) + H[13C][18O]O2- 1.044e-07 9.550e-08 -6.981 -7.020 -0.039 (0) + Ca[13C]O3 6.065e-08 6.075e-08 -7.217 -7.216 0.001 (0) + [13C]O[18O] 4.566e-08 4.574e-08 -7.340 -7.340 0.001 (0) + [13C]O3-2 3.111e-08 2.180e-08 -7.507 -7.662 -0.155 (0) + CaH[13C]O2[18O]+ 2.204e-09 2.022e-09 -8.657 -8.694 -0.037 (0) + CaH[13C]O[18O]O+ 2.204e-09 2.022e-09 -8.657 -8.694 -0.037 (0) + CaH[13C][18O]O2+ 2.204e-09 2.022e-09 -8.657 -8.694 -0.037 (0) + Ca[13C]O2[18O] 3.630e-10 3.636e-10 -9.440 -9.439 0.001 (0) + H[13C][18O]O[18O]- 2.083e-10 1.905e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.083e-10 1.905e-10 -9.681 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.083e-10 1.905e-10 -9.681 -9.720 -0.039 (0) + [13C]O2[18O]-2 1.862e-10 1.305e-10 -9.730 -9.885 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -136.820 -136.819 0.001 (0) +[14C](4) 1.708e-15 + H[14C]O3- 1.380e-15 1.262e-15 -14.860 -14.899 -0.039 (0) + [14C]O2 2.871e-16 2.876e-16 -15.542 -15.541 0.001 (0) + CaH[14C]O3+ 2.914e-17 2.673e-17 -16.536 -16.573 -0.037 (0) + H[14C][18O]O2- 2.753e-18 2.519e-18 -17.560 -17.599 -0.039 (0) + H[14C]O[18O]O- 2.753e-18 2.519e-18 -17.560 -17.599 -0.039 (0) + H[14C]O2[18O]- 2.753e-18 2.519e-18 -17.560 -17.599 -0.039 (0) + Ca[14C]O3 1.597e-18 1.600e-18 -17.797 -17.796 0.001 (0) + [14C]O[18O] 1.194e-18 1.196e-18 -17.923 -17.922 0.001 (0) + [14C]O3-2 8.194e-19 5.740e-19 -18.087 -18.241 -0.155 (0) + CaH[14C]O2[18O]+ 5.813e-20 5.333e-20 -19.236 -19.273 -0.037 (0) + CaH[14C][18O]O2+ 5.813e-20 5.333e-20 -19.236 -19.273 -0.037 (0) + CaH[14C]O[18O]O+ 5.813e-20 5.333e-20 -19.236 -19.273 -0.037 (0) + Ca[14C]O2[18O] 9.560e-21 9.576e-21 -20.020 -20.019 0.001 (0) + H[14C][18O]2O- 5.492e-21 5.025e-21 -20.260 -20.299 -0.039 (0) + H[14C][18O]O[18O]- 5.492e-21 5.025e-21 -20.260 -20.299 -0.039 (0) + H[14C]O[18O]2- 5.492e-21 5.025e-21 -20.260 -20.299 -0.039 (0) + [14C]O2[18O]-2 4.904e-21 3.436e-21 -20.309 -20.464 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.262e-16 + O[18O] 2.258e-16 2.261e-16 -15.646 -15.646 0.001 (0) + [18O]2 2.252e-19 2.256e-19 -18.647 -18.647 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.38 -126.24 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.44 -20.94 -1.50 [14C][18O]2 + [14C]H4(g) -133.96 -136.82 -2.86 [14C]H4 + [14C]O2(g) -14.07 -15.54 -1.47 [14C]O2 + [14C]O[18O](g) -16.45 -18.24 -1.79 [14C]O[18O] + [18O]2(g) -16.36 -18.65 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.60 -12.45 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.75 -7.05 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.54 -4.35 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.44 -9.75 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.42 -124.28 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.42 -39.57 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.35 -13.25 -2.89 O2 + O[18O](g) -13.05 -15.95 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 22. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 8.56e-03 + Calcite 8.41e-03 4.91e-04 9.83e-01 + CaCO2[18O](s) 5.18e-05 3.03e-06 6.05e-03 + CaCO[18O]2(s) 1.06e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 7.27e-11 4.25e-12 8.50e-09 + Ca[13C]O3(s) 9.37e-05 5.49e-06 1.10e-02 + Ca[13C]O2[18O](s) 5.77e-07 3.38e-08 6.75e-05 + Ca[13C]O[18O]2(s) 1.18e-09 6.94e-11 1.38e-07 + Ca[13C][18O]3(s) 8.11e-13 4.75e-14 9.48e-11 + Ca[14C]O3(s) 2.39e-15 5.88e-17 2.79e-13 + Ca[14C]O2[18O](s) 1.47e-17 3.62e-19 1.72e-15 + Ca[14C]O[18O]2(s) 3.02e-20 7.43e-22 3.53e-18 + Ca[14C][18O]3(s) 2.07e-23 5.08e-25 2.42e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9932 permil + R(13C) 1.11084e-02 -6.4232 permil + R(14C) 2.82319e-13 24.009 pmc + R(18O) H2O(l) 1.99518e-03 -4.9947 permil + R(18O) OH- 1.92122e-03 -41.882 permil + R(18O) H3O+ 2.04132e-03 18.013 permil + R(18O) O2(aq) 1.99518e-03 -4.9947 permil + R(13C) CO2(aq) 1.10289e-02 -13.534 permil + R(14C) CO2(aq) 2.78290e-13 23.666 pmc + R(18O) CO2(aq) 2.07915e-03 36.879 permil + R(18O) HCO3- 1.99518e-03 -4.9947 permil + R(13C) HCO3- 1.11248e-02 -4.9517 permil + R(14C) HCO3- 2.83153e-13 24.08 pmc + R(18O) CO3-2 1.99518e-03 -4.9947 permil + R(13C) CO3-2 1.11089e-02 -6.3797 permil + R(14C) CO3-2 2.82341e-13 24.011 pmc + R(18O) Calcite 2.05263e-03 23.652 permil + R(13C) Calcite 1.11469e-02 -2.9809 permil + R(14C) Calcite 2.84276e-13 24.175 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2484e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -6.3283e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5257e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.487e-05 6.468e-05 + [14C] 1.649e-15 1.644e-15 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.236 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.535e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.398 -124.398 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-05 9.112e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.105e-06 1.014e-06 -5.957 -5.994 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.066e-08 6.076e-08 -7.217 -7.216 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 5.048e-40 + H2 2.524e-40 2.528e-40 -39.598 -39.597 0.001 (0) +O(0) 1.302e-13 + O2 6.484e-14 6.495e-14 -13.188 -13.187 0.001 (0) + O[18O] 2.587e-16 2.592e-16 -15.587 -15.586 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.356 -126.355 0.001 (0) +[13C](4) 6.487e-05 + H[13C]O3- 5.233e-05 4.787e-05 -4.281 -4.320 -0.039 (0) + [13C]O2 1.098e-05 1.100e-05 -4.959 -4.959 0.001 (0) + CaH[13C]O3+ 1.105e-06 1.014e-06 -5.957 -5.994 -0.037 (0) + H[13C]O2[18O]- 1.044e-07 9.552e-08 -6.981 -7.020 -0.039 (0) + H[13C][18O]O2- 1.044e-07 9.552e-08 -6.981 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.044e-07 9.552e-08 -6.981 -7.020 -0.039 (0) + Ca[13C]O3 6.066e-08 6.076e-08 -7.217 -7.216 0.001 (0) + [13C]O[18O] 4.567e-08 4.575e-08 -7.340 -7.340 0.001 (0) + [13C]O3-2 3.112e-08 2.180e-08 -7.507 -7.662 -0.155 (0) + CaH[13C]O[18O]O+ 2.205e-09 2.022e-09 -8.657 -8.694 -0.037 (0) + CaH[13C][18O]O2+ 2.205e-09 2.022e-09 -8.657 -8.694 -0.037 (0) + CaH[13C]O2[18O]+ 2.205e-09 2.022e-09 -8.657 -8.694 -0.037 (0) + Ca[13C]O2[18O] 3.631e-10 3.637e-10 -9.440 -9.439 0.001 (0) + H[13C][18O]O[18O]- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) + [13C]O2[18O]-2 1.863e-10 1.305e-10 -9.730 -9.884 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -136.954 -136.953 0.001 (0) +[14C](4) 1.649e-15 + H[14C]O3- 1.332e-15 1.218e-15 -14.876 -14.914 -0.039 (0) + [14C]O2 2.771e-16 2.776e-16 -15.557 -15.557 0.001 (0) + CaH[14C]O3+ 2.812e-17 2.580e-17 -16.551 -16.588 -0.037 (0) + H[14C][18O]O2- 2.657e-18 2.431e-18 -17.576 -17.614 -0.039 (0) + H[14C]O[18O]O- 2.657e-18 2.431e-18 -17.576 -17.614 -0.039 (0) + H[14C]O2[18O]- 2.657e-18 2.431e-18 -17.576 -17.614 -0.039 (0) + Ca[14C]O3 1.542e-18 1.544e-18 -17.812 -17.811 0.001 (0) + [14C]O[18O] 1.152e-18 1.154e-18 -17.938 -17.938 0.001 (0) + [14C]O3-2 7.909e-19 5.541e-19 -18.102 -18.256 -0.155 (0) + CaH[14C]O2[18O]+ 5.611e-20 5.147e-20 -19.251 -19.288 -0.037 (0) + CaH[14C][18O]O2+ 5.611e-20 5.147e-20 -19.251 -19.288 -0.037 (0) + CaH[14C]O[18O]O+ 5.611e-20 5.147e-20 -19.251 -19.288 -0.037 (0) + Ca[14C]O2[18O] 9.229e-21 9.244e-21 -20.035 -20.034 0.001 (0) + H[14C][18O]O[18O]- 5.302e-21 4.850e-21 -20.276 -20.314 -0.039 (0) + H[14C]O[18O]2- 5.302e-21 4.850e-21 -20.276 -20.314 -0.039 (0) + H[14C][18O]2O- 5.302e-21 4.850e-21 -20.276 -20.314 -0.039 (0) + [14C]O2[18O]-2 4.734e-21 3.316e-21 -20.325 -20.479 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.592e-16 + O[18O] 2.587e-16 2.592e-16 -15.587 -15.586 0.001 (0) + [18O]2 2.581e-19 2.585e-19 -18.588 -18.587 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.50 -126.36 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.45 -20.96 -1.50 [14C][18O]2 + [14C]H4(g) -134.09 -136.95 -2.86 [14C]H4 + [14C]O2(g) -14.09 -15.56 -1.47 [14C]O2 + [14C]O[18O](g) -16.47 -18.26 -1.79 [14C]O[18O] + [18O]2(g) -16.30 -18.59 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.62 -12.46 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.76 -7.06 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.55 -4.36 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.45 -9.76 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.54 -124.40 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.45 -39.60 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.30 -13.19 -2.89 O2 + O[18O](g) -13.00 -15.89 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 23. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 9.06e-03 + Calcite 8.90e-03 4.91e-04 9.83e-01 + CaCO2[18O](s) 5.48e-05 3.03e-06 6.05e-03 + CaCO[18O]2(s) 1.13e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 7.70e-11 4.25e-12 8.50e-09 + Ca[13C]O3(s) 9.92e-05 5.49e-06 1.10e-02 + Ca[13C]O2[18O](s) 6.11e-07 3.38e-08 6.75e-05 + Ca[13C]O[18O]2(s) 1.25e-09 6.95e-11 1.39e-07 + Ca[13C][18O]3(s) 8.58e-13 4.75e-14 9.48e-11 + Ca[14C]O3(s) 2.45e-15 5.48e-17 2.70e-13 + Ca[14C]O2[18O](s) 1.51e-17 3.38e-19 1.66e-15 + Ca[14C]O[18O]2(s) 3.09e-20 6.93e-22 3.41e-18 + Ca[14C][18O]3(s) 2.11e-23 4.74e-25 2.34e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.993 permil + R(13C) 1.11103e-02 -6.2545 permil + R(14C) 2.72848e-13 23.204 pmc + R(18O) H2O(l) 1.99518e-03 -4.9945 permil + R(18O) OH- 1.92122e-03 -41.882 permil + R(18O) H3O+ 2.04132e-03 18.013 permil + R(18O) O2(aq) 1.99518e-03 -4.9945 permil + R(13C) CO2(aq) 1.10308e-02 -13.366 permil + R(14C) CO2(aq) 2.68954e-13 22.872 pmc + R(18O) CO2(aq) 2.07915e-03 36.879 permil + R(18O) HCO3- 1.99518e-03 -4.9945 permil + R(13C) HCO3- 1.11267e-02 -4.7828 permil + R(14C) HCO3- 2.73654e-13 23.272 pmc + R(18O) CO3-2 1.99518e-03 -4.9945 permil + R(13C) CO3-2 1.11108e-02 -6.211 permil + R(14C) CO3-2 2.72869e-13 23.205 pmc + R(18O) Calcite 2.05263e-03 23.652 permil + R(13C) Calcite 1.11488e-02 -2.8116 permil + R(14C) Calcite 2.74739e-13 23.364 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2659e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5985e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.489e-05 6.470e-05 + [14C] 1.593e-15 1.589e-15 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.251 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.536e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.516 -124.516 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.105e-06 1.014e-06 -5.957 -5.994 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.067e-08 6.077e-08 -7.217 -7.216 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 4.717e-40 + H2 2.358e-40 2.362e-40 -39.627 -39.627 0.001 (0) +O(0) 1.491e-13 + O2 7.427e-14 7.439e-14 -13.129 -13.128 0.001 (0) + O[18O] 2.964e-16 2.969e-16 -15.528 -15.527 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.474 -126.473 0.001 (0) +[13C](4) 6.489e-05 + H[13C]O3- 5.234e-05 4.788e-05 -4.281 -4.320 -0.039 (0) + [13C]O2 1.098e-05 1.100e-05 -4.959 -4.958 0.001 (0) + CaH[13C]O3+ 1.105e-06 1.014e-06 -5.957 -5.994 -0.037 (0) + H[13C][18O]O2- 1.044e-07 9.553e-08 -6.981 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.044e-07 9.553e-08 -6.981 -7.020 -0.039 (0) + H[13C]O2[18O]- 1.044e-07 9.553e-08 -6.981 -7.020 -0.039 (0) + Ca[13C]O3 6.067e-08 6.077e-08 -7.217 -7.216 0.001 (0) + [13C]O[18O] 4.568e-08 4.575e-08 -7.340 -7.340 0.001 (0) + [13C]O3-2 3.112e-08 2.180e-08 -7.507 -7.661 -0.155 (0) + CaH[13C][18O]O2+ 2.205e-09 2.023e-09 -8.657 -8.694 -0.037 (0) + CaH[13C]O2[18O]+ 2.205e-09 2.023e-09 -8.657 -8.694 -0.037 (0) + CaH[13C]O[18O]O+ 2.205e-09 2.023e-09 -8.657 -8.694 -0.037 (0) + Ca[13C]O2[18O] 3.632e-10 3.638e-10 -9.440 -9.439 0.001 (0) + H[13C][18O]O[18O]- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) + [13C]O2[18O]-2 1.863e-10 1.305e-10 -9.730 -9.884 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.087 -137.086 0.001 (0) +[14C](4) 1.593e-15 + H[14C]O3- 1.287e-15 1.178e-15 -14.890 -14.929 -0.039 (0) + [14C]O2 2.678e-16 2.683e-16 -15.572 -15.571 0.001 (0) + CaH[14C]O3+ 2.718e-17 2.493e-17 -16.566 -16.603 -0.037 (0) + H[14C][18O]O2- 2.568e-18 2.350e-18 -17.590 -17.629 -0.039 (0) + H[14C]O[18O]O- 2.568e-18 2.350e-18 -17.590 -17.629 -0.039 (0) + H[14C]O2[18O]- 2.568e-18 2.350e-18 -17.590 -17.629 -0.039 (0) + Ca[14C]O3 1.490e-18 1.493e-18 -17.827 -17.826 0.001 (0) + [14C]O[18O] 1.114e-18 1.116e-18 -17.953 -17.953 0.001 (0) + [14C]O3-2 7.644e-19 5.355e-19 -18.117 -18.271 -0.155 (0) + CaH[14C]O2[18O]+ 5.423e-20 4.975e-20 -19.266 -19.303 -0.037 (0) + CaH[14C][18O]O2+ 5.423e-20 4.975e-20 -19.266 -19.303 -0.037 (0) + CaH[14C]O[18O]O+ 5.423e-20 4.975e-20 -19.266 -19.303 -0.037 (0) + Ca[14C]O2[18O] 8.919e-21 8.934e-21 -20.050 -20.049 0.001 (0) + H[14C]O[18O]2- 5.124e-21 4.688e-21 -20.290 -20.329 -0.039 (0) + H[14C][18O]2O- 5.124e-21 4.688e-21 -20.290 -20.329 -0.039 (0) + H[14C][18O]O[18O]- 5.124e-21 4.688e-21 -20.290 -20.329 -0.039 (0) + [14C]O2[18O]-2 4.575e-21 3.205e-21 -20.340 -20.494 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.970e-16 + O[18O] 2.964e-16 2.969e-16 -15.528 -15.527 0.001 (0) + [18O]2 2.957e-19 2.961e-19 -18.529 -18.528 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.61 -126.47 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.47 -20.97 -1.50 [14C][18O]2 + [14C]H4(g) -134.23 -137.09 -2.86 [14C]H4 + [14C]O2(g) -14.10 -15.57 -1.47 [14C]O2 + [14C]O[18O](g) -16.48 -18.27 -1.79 [14C]O[18O] + [18O]2(g) -16.24 -18.53 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.63 -12.48 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.78 -7.08 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.57 -4.38 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.47 -9.78 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.66 -124.52 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.48 -39.63 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.24 -13.13 -2.89 O2 + O[18O](g) -12.94 -15.83 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 24. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 9.56e-03 + Calcite 9.39e-03 4.91e-04 9.83e-01 + CaCO2[18O](s) 5.78e-05 3.03e-06 6.05e-03 + CaCO[18O]2(s) 1.19e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 8.12e-11 4.25e-12 8.50e-09 + Ca[13C]O3(s) 1.05e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 6.45e-07 3.38e-08 6.75e-05 + Ca[13C]O[18O]2(s) 1.32e-09 6.95e-11 1.39e-07 + Ca[13C][18O]3(s) 9.06e-13 4.75e-14 9.48e-11 + Ca[14C]O3(s) 2.50e-15 5.13e-17 2.61e-13 + Ca[14C]O2[18O](s) 1.54e-17 3.16e-19 1.61e-15 + Ca[14C]O[18O]2(s) 3.16e-20 6.48e-22 3.30e-18 + Ca[14C][18O]3(s) 2.16e-23 4.43e-25 2.26e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9929 permil + R(13C) 1.11120e-02 -6.0968 permil + R(14C) 2.63992e-13 22.45 pmc + R(18O) H2O(l) 1.99519e-03 -4.9944 permil + R(18O) OH- 1.92122e-03 -41.882 permil + R(18O) H3O+ 2.04132e-03 18.013 permil + R(18O) O2(aq) 1.99519e-03 -4.9944 permil + R(13C) CO2(aq) 1.10325e-02 -13.21 permil + R(14C) CO2(aq) 2.60224e-13 22.13 pmc + R(18O) CO2(aq) 2.07915e-03 36.879 permil + R(18O) HCO3- 1.99519e-03 -4.9944 permil + R(13C) HCO3- 1.11285e-02 -4.6248 permil + R(14C) HCO3- 2.64772e-13 22.517 pmc + R(18O) CO3-2 1.99519e-03 -4.9944 permil + R(13C) CO3-2 1.11125e-02 -6.0532 permil + R(14C) CO3-2 2.64012e-13 22.452 pmc + R(18O) Calcite 2.05263e-03 23.652 permil + R(13C) Calcite 1.11505e-02 -2.6533 permil + R(14C) Calcite 2.65822e-13 22.606 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2455e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5998e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.490e-05 6.471e-05 + [14C] 1.542e-15 1.537e-15 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.242 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.536e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 7 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.450 -124.449 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.105e-06 1.014e-06 -5.957 -5.994 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.068e-08 6.078e-08 -7.217 -7.216 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 4.902e-40 + H2 2.451e-40 2.455e-40 -39.611 -39.610 0.001 (0) +O(0) 1.381e-13 + O2 6.878e-14 6.890e-14 -13.163 -13.162 0.001 (0) + O[18O] 2.745e-16 2.749e-16 -15.562 -15.561 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.407 -126.406 0.001 (0) +[13C](4) 6.490e-05 + H[13C]O3- 5.234e-05 4.789e-05 -4.281 -4.320 -0.039 (0) + [13C]O2 1.099e-05 1.100e-05 -4.959 -4.958 0.001 (0) + CaH[13C]O3+ 1.105e-06 1.014e-06 -5.957 -5.994 -0.037 (0) + H[13C]O[18O]O- 1.044e-07 9.555e-08 -6.981 -7.020 -0.039 (0) + H[13C]O2[18O]- 1.044e-07 9.555e-08 -6.981 -7.020 -0.039 (0) + H[13C][18O]O2- 1.044e-07 9.555e-08 -6.981 -7.020 -0.039 (0) + Ca[13C]O3 6.068e-08 6.078e-08 -7.217 -7.216 0.001 (0) + [13C]O[18O] 4.569e-08 4.576e-08 -7.340 -7.340 0.001 (0) + [13C]O3-2 3.113e-08 2.181e-08 -7.507 -7.661 -0.155 (0) + CaH[13C]O2[18O]+ 2.205e-09 2.023e-09 -8.657 -8.694 -0.037 (0) + CaH[13C]O[18O]O+ 2.205e-09 2.023e-09 -8.657 -8.694 -0.037 (0) + CaH[13C][18O]O2+ 2.205e-09 2.023e-09 -8.657 -8.694 -0.037 (0) + Ca[13C]O2[18O] 3.632e-10 3.638e-10 -9.440 -9.439 0.001 (0) + H[13C][18O]O[18O]- 2.084e-10 1.906e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.084e-10 1.906e-10 -9.681 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.084e-10 1.906e-10 -9.681 -9.720 -0.039 (0) + [13C]O2[18O]-2 1.863e-10 1.305e-10 -9.730 -9.884 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.034 -137.034 0.001 (0) +[14C](4) 1.542e-15 + H[14C]O3- 1.245e-15 1.139e-15 -14.905 -14.943 -0.039 (0) + [14C]O2 2.591e-16 2.596e-16 -15.586 -15.586 0.001 (0) + CaH[14C]O3+ 2.630e-17 2.412e-17 -16.580 -16.618 -0.037 (0) + H[14C][18O]O2- 2.485e-18 2.273e-18 -17.605 -17.643 -0.039 (0) + H[14C]O[18O]O- 2.485e-18 2.273e-18 -17.605 -17.643 -0.039 (0) + H[14C]O2[18O]- 2.485e-18 2.273e-18 -17.605 -17.643 -0.039 (0) + Ca[14C]O3 1.442e-18 1.444e-18 -17.841 -17.840 0.001 (0) + [14C]O[18O] 1.078e-18 1.079e-18 -17.968 -17.967 0.001 (0) + [14C]O3-2 7.396e-19 5.181e-19 -18.131 -18.286 -0.155 (0) + CaH[14C]O2[18O]+ 5.247e-20 4.813e-20 -19.280 -19.318 -0.037 (0) + CaH[14C][18O]O2+ 5.247e-20 4.813e-20 -19.280 -19.318 -0.037 (0) + CaH[14C]O[18O]O+ 5.247e-20 4.813e-20 -19.280 -19.318 -0.037 (0) + Ca[14C]O2[18O] 8.629e-21 8.644e-21 -20.064 -20.063 0.001 (0) + H[14C][18O]2O- 4.958e-21 4.536e-21 -20.305 -20.343 -0.039 (0) + H[14C][18O]O[18O]- 4.958e-21 4.536e-21 -20.305 -20.343 -0.039 (0) + H[14C]O[18O]2- 4.958e-21 4.536e-21 -20.305 -20.343 -0.039 (0) + [14C]O2[18O]-2 4.427e-21 3.101e-21 -20.354 -20.508 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.750e-16 + O[18O] 2.745e-16 2.749e-16 -15.562 -15.561 0.001 (0) + [18O]2 2.738e-19 2.743e-19 -18.563 -18.562 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.55 -126.41 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.48 -20.99 -1.50 [14C][18O]2 + [14C]H4(g) -134.17 -137.03 -2.86 [14C]H4 + [14C]O2(g) -14.12 -15.59 -1.47 [14C]O2 + [14C]O[18O](g) -16.50 -18.29 -1.79 [14C]O[18O] + [18O]2(g) -16.27 -18.56 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.65 -12.49 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.79 -7.09 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.58 -4.39 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.48 -9.79 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.59 -124.45 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.46 -39.61 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.27 -13.16 -2.89 O2 + O[18O](g) -12.97 -15.86 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 25. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.01e-02 + Calcite 9.88e-03 4.91e-04 9.83e-01 + CaCO2[18O](s) 6.09e-05 3.03e-06 6.05e-03 + CaCO[18O]2(s) 1.25e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 8.55e-11 4.25e-12 8.50e-09 + Ca[13C]O3(s) 1.10e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 6.79e-07 3.38e-08 6.75e-05 + Ca[13C]O[18O]2(s) 1.39e-09 6.95e-11 1.39e-07 + Ca[13C][18O]3(s) 9.53e-13 4.75e-14 9.48e-11 + Ca[14C]O3(s) 2.54e-15 4.80e-17 2.53e-13 + Ca[14C]O2[18O](s) 1.57e-17 2.96e-19 1.56e-15 + Ca[14C]O[18O]2(s) 3.22e-20 6.07e-22 3.20e-18 + Ca[14C][18O]3(s) 2.20e-23 4.15e-25 2.19e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9927 permil + R(13C) 1.11137e-02 -5.9489 permil + R(14C) 2.55692e-13 21.745 pmc + R(18O) H2O(l) 1.99519e-03 -4.9943 permil + R(18O) OH- 1.92122e-03 -41.881 permil + R(18O) H3O+ 2.04132e-03 18.014 permil + R(18O) O2(aq) 1.99519e-03 -4.9943 permil + R(13C) CO2(aq) 1.10342e-02 -13.063 permil + R(14C) CO2(aq) 2.52043e-13 21.434 pmc + R(18O) CO2(aq) 2.07915e-03 36.88 permil + R(18O) HCO3- 1.99519e-03 -4.9943 permil + R(13C) HCO3- 1.11301e-02 -4.4767 permil + R(14C) HCO3- 2.56448e-13 21.809 pmc + R(18O) CO3-2 1.99519e-03 -4.9943 permil + R(13C) CO3-2 1.11142e-02 -5.9054 permil + R(14C) CO3-2 2.55712e-13 21.746 pmc + R(18O) Calcite 2.05263e-03 23.652 permil + R(13C) Calcite 1.11522e-02 -2.5049 permil + R(14C) Calcite 2.57465e-13 21.895 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.253e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7331e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.490e-05 6.472e-05 + [14C] 1.493e-15 1.489e-15 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.254 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.536e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.546 -124.545 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.106e-06 1.014e-06 -5.956 -5.994 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.069e-08 6.079e-08 -7.217 -7.216 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 4.638e-40 + H2 2.319e-40 2.323e-40 -39.635 -39.634 0.001 (0) +O(0) 1.543e-13 + O2 7.682e-14 7.695e-14 -13.115 -13.114 0.001 (0) + O[18O] 3.066e-16 3.071e-16 -15.513 -15.513 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.503 -126.502 0.001 (0) +[13C](4) 6.490e-05 + H[13C]O3- 5.235e-05 4.790e-05 -4.281 -4.320 -0.039 (0) + [13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001 (0) + CaH[13C]O3+ 1.106e-06 1.014e-06 -5.956 -5.994 -0.037 (0) + H[13C]O2[18O]- 1.045e-07 9.556e-08 -6.981 -7.020 -0.039 (0) + H[13C][18O]O2- 1.045e-07 9.556e-08 -6.981 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.045e-07 9.556e-08 -6.981 -7.020 -0.039 (0) + Ca[13C]O3 6.069e-08 6.079e-08 -7.217 -7.216 0.001 (0) + [13C]O[18O] 4.569e-08 4.577e-08 -7.340 -7.339 0.001 (0) + [13C]O3-2 3.113e-08 2.181e-08 -7.507 -7.661 -0.155 (0) + CaH[13C]O[18O]O+ 2.206e-09 2.023e-09 -8.656 -8.694 -0.037 (0) + CaH[13C][18O]O2+ 2.206e-09 2.023e-09 -8.656 -8.694 -0.037 (0) + CaH[13C]O2[18O]+ 2.206e-09 2.023e-09 -8.656 -8.694 -0.037 (0) + Ca[13C]O2[18O] 3.633e-10 3.639e-10 -9.440 -9.439 0.001 (0) + H[13C][18O]O[18O]- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) + [13C]O2[18O]-2 1.864e-10 1.305e-10 -9.730 -9.884 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.144 -137.144 0.001 (0) +[14C](4) 1.493e-15 + H[14C]O3- 1.206e-15 1.104e-15 -14.919 -14.957 -0.039 (0) + [14C]O2 2.510e-16 2.514e-16 -15.600 -15.600 0.001 (0) + CaH[14C]O3+ 2.547e-17 2.337e-17 -16.594 -16.631 -0.037 (0) + H[14C][18O]O2- 2.407e-18 2.202e-18 -17.619 -17.657 -0.039 (0) + H[14C]O[18O]O- 2.407e-18 2.202e-18 -17.619 -17.657 -0.039 (0) + H[14C]O2[18O]- 2.407e-18 2.202e-18 -17.619 -17.657 -0.039 (0) + Ca[14C]O3 1.396e-18 1.399e-18 -17.855 -17.854 0.001 (0) + [14C]O[18O] 1.044e-18 1.045e-18 -17.981 -17.981 0.001 (0) + [14C]O3-2 7.163e-19 5.018e-19 -18.145 -18.299 -0.155 (0) + CaH[14C]O2[18O]+ 5.082e-20 4.662e-20 -19.294 -19.331 -0.037 (0) + CaH[14C][18O]O2+ 5.082e-20 4.662e-20 -19.294 -19.331 -0.037 (0) + CaH[14C]O[18O]O+ 5.082e-20 4.662e-20 -19.294 -19.331 -0.037 (0) + Ca[14C]O2[18O] 8.358e-21 8.372e-21 -20.078 -20.077 0.001 (0) + H[14C][18O]O[18O]- 4.802e-21 4.393e-21 -20.319 -20.357 -0.039 (0) + H[14C]O[18O]2- 4.802e-21 4.393e-21 -20.319 -20.357 -0.039 (0) + H[14C][18O]2O- 4.802e-21 4.393e-21 -20.319 -20.357 -0.039 (0) + [14C]O2[18O]-2 4.288e-21 3.004e-21 -20.368 -20.522 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 3.072e-16 + O[18O] 3.066e-16 3.071e-16 -15.513 -15.513 0.001 (0) + [18O]2 3.058e-19 3.063e-19 -18.515 -18.514 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.64 -126.50 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.50 -21.00 -1.50 [14C][18O]2 + [14C]H4(g) -134.28 -137.14 -2.86 [14C]H4 + [14C]O2(g) -14.13 -15.60 -1.47 [14C]O2 + [14C]O[18O](g) -16.51 -18.30 -1.79 [14C]O[18O] + [18O]2(g) -16.22 -18.51 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.66 -12.51 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.81 -7.11 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.60 -4.41 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.50 -9.81 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.69 -124.55 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.48 -39.63 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.22 -13.11 -2.89 O2 + O[18O](g) -12.92 -15.81 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 26. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.06e-02 + Calcite 1.04e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 6.39e-05 3.03e-06 6.05e-03 + CaCO[18O]2(s) 1.31e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 8.97e-11 4.25e-12 8.50e-09 + Ca[13C]O3(s) 1.16e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 7.13e-07 3.38e-08 6.75e-05 + Ca[13C]O[18O]2(s) 1.46e-09 6.95e-11 1.39e-07 + Ca[13C][18O]3(s) 1.00e-12 4.75e-14 9.48e-11 + Ca[14C]O3(s) 2.59e-15 4.51e-17 2.45e-13 + Ca[14C]O2[18O](s) 1.59e-17 2.78e-19 1.51e-15 + Ca[14C]O[18O]2(s) 3.27e-20 5.70e-22 3.10e-18 + Ca[14C][18O]3(s) 2.24e-23 3.90e-25 2.12e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9926 permil + R(13C) 1.11152e-02 -5.8101 permil + R(14C) 2.47899e-13 21.082 pmc + R(18O) H2O(l) 1.99519e-03 -4.9941 permil + R(18O) OH- 1.92122e-03 -41.881 permil + R(18O) H3O+ 2.04132e-03 18.014 permil + R(18O) O2(aq) 1.99519e-03 -4.9941 permil + R(13C) CO2(aq) 1.10357e-02 -12.925 permil + R(14C) CO2(aq) 2.44361e-13 20.781 pmc + R(18O) CO2(aq) 2.07915e-03 36.88 permil + R(18O) HCO3- 1.99519e-03 -4.9941 permil + R(13C) HCO3- 1.11317e-02 -4.3377 permil + R(14C) HCO3- 2.48631e-13 21.144 pmc + R(18O) CO3-2 1.99519e-03 -4.9941 permil + R(13C) CO3-2 1.11157e-02 -5.7665 permil + R(14C) CO3-2 2.47918e-13 21.083 pmc + R(18O) Calcite 2.05263e-03 23.652 permil + R(13C) Calcite 1.11538e-02 -2.3656 permil + R(14C) Calcite 2.49617e-13 21.228 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2575e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6248e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.491e-05 6.472e-05 + [14C] 1.448e-15 1.444e-15 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.250 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.535e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.512 -124.511 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.106e-06 1.014e-06 -5.956 -5.994 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.070e-08 6.080e-08 -7.217 -7.216 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 4.730e-40 + H2 2.365e-40 2.369e-40 -39.626 -39.625 0.001 (0) +O(0) 1.483e-13 + O2 7.387e-14 7.400e-14 -13.132 -13.131 0.001 (0) + O[18O] 2.948e-16 2.953e-16 -15.530 -15.530 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.469 -126.468 0.001 (0) +[13C](4) 6.491e-05 + H[13C]O3- 5.236e-05 4.790e-05 -4.281 -4.320 -0.039 (0) + [13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001 (0) + CaH[13C]O3+ 1.106e-06 1.014e-06 -5.956 -5.994 -0.037 (0) + H[13C][18O]O2- 1.045e-07 9.557e-08 -6.981 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.045e-07 9.557e-08 -6.981 -7.020 -0.039 (0) + H[13C]O2[18O]- 1.045e-07 9.557e-08 -6.981 -7.020 -0.039 (0) + Ca[13C]O3 6.070e-08 6.080e-08 -7.217 -7.216 0.001 (0) + [13C]O[18O] 4.570e-08 4.577e-08 -7.340 -7.339 0.001 (0) + [13C]O3-2 3.114e-08 2.181e-08 -7.507 -7.661 -0.155 (0) + CaH[13C][18O]O2+ 2.206e-09 2.024e-09 -8.656 -8.694 -0.037 (0) + CaH[13C]O2[18O]+ 2.206e-09 2.024e-09 -8.656 -8.694 -0.037 (0) + CaH[13C]O[18O]O+ 2.206e-09 2.024e-09 -8.656 -8.694 -0.037 (0) + Ca[13C]O2[18O] 3.633e-10 3.639e-10 -9.440 -9.439 0.001 (0) + H[13C][18O]O[18O]- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) + [13C]O2[18O]-2 1.864e-10 1.306e-10 -9.730 -9.884 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.124 -137.123 0.001 (0) +[14C](4) 1.448e-15 + H[14C]O3- 1.169e-15 1.070e-15 -14.932 -14.971 -0.039 (0) + [14C]O2 2.433e-16 2.437e-16 -15.614 -15.613 0.001 (0) + CaH[14C]O3+ 2.470e-17 2.265e-17 -16.607 -16.645 -0.037 (0) + H[14C][18O]O2- 2.333e-18 2.135e-18 -17.632 -17.671 -0.039 (0) + H[14C]O[18O]O- 2.333e-18 2.135e-18 -17.632 -17.671 -0.039 (0) + H[14C]O2[18O]- 2.333e-18 2.135e-18 -17.632 -17.671 -0.039 (0) + Ca[14C]O3 1.354e-18 1.356e-18 -17.868 -17.868 0.001 (0) + [14C]O[18O] 1.012e-18 1.014e-18 -17.995 -17.994 0.001 (0) + [14C]O3-2 6.945e-19 4.865e-19 -18.158 -18.313 -0.155 (0) + CaH[14C]O2[18O]+ 4.927e-20 4.520e-20 -19.307 -19.345 -0.037 (0) + CaH[14C][18O]O2+ 4.927e-20 4.520e-20 -19.307 -19.345 -0.037 (0) + CaH[14C]O[18O]O+ 4.927e-20 4.520e-20 -19.307 -19.345 -0.037 (0) + Ca[14C]O2[18O] 8.103e-21 8.117e-21 -20.091 -20.091 0.001 (0) + H[14C]O[18O]2- 4.655e-21 4.259e-21 -20.332 -20.371 -0.039 (0) + H[14C][18O]2O- 4.655e-21 4.259e-21 -20.332 -20.371 -0.039 (0) + H[14C][18O]O[18O]- 4.655e-21 4.259e-21 -20.332 -20.371 -0.039 (0) + [14C]O2[18O]-2 4.157e-21 2.912e-21 -20.381 -20.536 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.954e-16 + O[18O] 2.948e-16 2.953e-16 -15.530 -15.530 0.001 (0) + [18O]2 2.941e-19 2.946e-19 -18.532 -18.531 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.61 -126.47 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.51 -21.01 -1.50 [14C][18O]2 + [14C]H4(g) -134.26 -137.12 -2.86 [14C]H4 + [14C]O2(g) -14.14 -15.61 -1.47 [14C]O2 + [14C]O[18O](g) -16.53 -18.31 -1.79 [14C]O[18O] + [18O]2(g) -16.24 -18.53 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.67 -12.52 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.82 -7.12 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.61 -4.42 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.51 -9.82 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.65 -124.51 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.48 -39.63 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.24 -13.13 -2.89 O2 + O[18O](g) -12.94 -15.83 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 27. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.11e-02 + Calcite 1.09e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 6.69e-05 3.03e-06 6.05e-03 + CaCO[18O]2(s) 1.37e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 9.40e-11 4.25e-12 8.50e-09 + Ca[13C]O3(s) 1.21e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 7.46e-07 3.39e-08 6.75e-05 + Ca[13C]O[18O]2(s) 1.53e-09 6.95e-11 1.39e-07 + Ca[13C][18O]3(s) 1.05e-12 4.75e-14 9.48e-11 + Ca[14C]O3(s) 2.63e-15 4.24e-17 2.38e-13 + Ca[14C]O2[18O](s) 1.62e-17 2.61e-19 1.47e-15 + Ca[14C]O[18O]2(s) 3.33e-20 5.36e-22 3.01e-18 + Ca[14C][18O]3(s) 2.28e-23 3.67e-25 2.06e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9925 permil + R(13C) 1.11167e-02 -5.6794 permil + R(14C) 2.40566e-13 20.458 pmc + R(18O) H2O(l) 1.99519e-03 -4.994 permil + R(18O) OH- 1.92122e-03 -41.881 permil + R(18O) H3O+ 2.04132e-03 18.014 permil + R(18O) O2(aq) 1.99519e-03 -4.994 permil + R(13C) CO2(aq) 1.10371e-02 -12.795 permil + R(14C) CO2(aq) 2.37133e-13 20.166 pmc + R(18O) CO2(aq) 2.07915e-03 36.88 permil + R(18O) HCO3- 1.99519e-03 -4.994 permil + R(13C) HCO3- 1.11332e-02 -4.2068 permil + R(14C) HCO3- 2.41277e-13 20.519 pmc + R(18O) CO3-2 1.99519e-03 -4.994 permil + R(13C) CO3-2 1.11172e-02 -5.6359 permil + R(14C) CO3-2 2.40585e-13 20.46 pmc + R(18O) Calcite 2.05263e-03 23.652 permil + R(13C) Calcite 1.11552e-02 -2.2345 permil + R(14C) Calcite 2.42234e-13 20.6 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2582e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 0 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6139e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.492e-05 6.473e-05 + [14C] 1.405e-15 1.401e-15 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.260 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.535e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.592 -124.591 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.106e-06 1.014e-06 -5.956 -5.994 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.071e-08 6.081e-08 -7.217 -7.216 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 4.516e-40 + H2 2.258e-40 2.262e-40 -39.646 -39.646 0.001 (0) +O(0) 1.627e-13 + O2 8.103e-14 8.116e-14 -13.091 -13.091 0.001 (0) + O[18O] 3.233e-16 3.239e-16 -15.490 -15.490 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.549 -126.548 0.001 (0) +[13C](4) 6.492e-05 + H[13C]O3- 5.237e-05 4.791e-05 -4.281 -4.320 -0.039 (0) + [13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001 (0) + CaH[13C]O3+ 1.106e-06 1.014e-06 -5.956 -5.994 -0.037 (0) + H[13C]O[18O]O- 1.045e-07 9.559e-08 -6.981 -7.020 -0.039 (0) + H[13C]O2[18O]- 1.045e-07 9.559e-08 -6.981 -7.020 -0.039 (0) + H[13C][18O]O2- 1.045e-07 9.559e-08 -6.981 -7.020 -0.039 (0) + Ca[13C]O3 6.071e-08 6.081e-08 -7.217 -7.216 0.001 (0) + [13C]O[18O] 4.570e-08 4.578e-08 -7.340 -7.339 0.001 (0) + [13C]O3-2 3.114e-08 2.182e-08 -7.507 -7.661 -0.155 (0) + CaH[13C]O2[18O]+ 2.206e-09 2.024e-09 -8.656 -8.694 -0.037 (0) + CaH[13C]O[18O]O+ 2.206e-09 2.024e-09 -8.656 -8.694 -0.037 (0) + CaH[13C][18O]O2+ 2.206e-09 2.024e-09 -8.656 -8.694 -0.037 (0) + Ca[13C]O2[18O] 3.634e-10 3.640e-10 -9.440 -9.439 0.001 (0) + H[13C][18O]O[18O]- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) + [13C]O2[18O]-2 1.864e-10 1.306e-10 -9.730 -9.884 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.217 -137.216 0.001 (0) +[14C](4) 1.405e-15 + H[14C]O3- 1.135e-15 1.038e-15 -14.945 -14.984 -0.039 (0) + [14C]O2 2.361e-16 2.365e-16 -15.627 -15.626 0.001 (0) + CaH[14C]O3+ 2.396e-17 2.198e-17 -16.620 -16.658 -0.037 (0) + H[14C][18O]O2- 2.264e-18 2.072e-18 -17.645 -17.684 -0.039 (0) + H[14C]O[18O]O- 2.264e-18 2.072e-18 -17.645 -17.684 -0.039 (0) + H[14C]O2[18O]- 2.264e-18 2.072e-18 -17.645 -17.684 -0.039 (0) + Ca[14C]O3 1.314e-18 1.316e-18 -17.881 -17.881 0.001 (0) + [14C]O[18O] 9.820e-19 9.836e-19 -18.008 -18.007 0.001 (0) + [14C]O3-2 6.739e-19 4.721e-19 -18.171 -18.326 -0.155 (0) + CaH[14C]O2[18O]+ 4.781e-20 4.386e-20 -19.320 -19.358 -0.037 (0) + CaH[14C][18O]O2+ 4.781e-20 4.386e-20 -19.320 -19.358 -0.037 (0) + CaH[14C]O[18O]O+ 4.781e-20 4.386e-20 -19.320 -19.358 -0.037 (0) + Ca[14C]O2[18O] 7.864e-21 7.877e-21 -20.104 -20.104 0.001 (0) + H[14C][18O]2O- 4.518e-21 4.133e-21 -20.345 -20.384 -0.039 (0) + H[14C][18O]O[18O]- 4.518e-21 4.133e-21 -20.345 -20.384 -0.039 (0) + H[14C]O[18O]2- 4.518e-21 4.133e-21 -20.345 -20.384 -0.039 (0) + [14C]O2[18O]-2 4.034e-21 2.826e-21 -20.394 -20.549 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 3.240e-16 + O[18O] 3.233e-16 3.239e-16 -15.490 -15.490 0.001 (0) + [18O]2 3.226e-19 3.231e-19 -18.491 -18.491 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.69 -126.55 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.52 -21.03 -1.50 [14C][18O]2 + [14C]H4(g) -134.36 -137.22 -2.86 [14C]H4 + [14C]O2(g) -14.16 -15.63 -1.47 [14C]O2 + [14C]O[18O](g) -16.54 -18.33 -1.79 [14C]O[18O] + [18O]2(g) -16.20 -18.49 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.69 -12.53 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.83 -7.13 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.62 -4.43 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.52 -9.83 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.73 -124.59 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.50 -39.65 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.20 -13.09 -2.89 O2 + O[18O](g) -12.90 -15.79 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 28. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.16e-02 + Calcite 1.14e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 6.99e-05 3.03e-06 6.05e-03 + CaCO[18O]2(s) 1.44e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 9.82e-11 4.25e-12 8.50e-09 + Ca[13C]O3(s) 1.27e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 7.80e-07 3.39e-08 6.75e-05 + Ca[13C]O[18O]2(s) 1.60e-09 6.95e-11 1.39e-07 + Ca[13C][18O]3(s) 1.10e-12 4.75e-14 9.48e-11 + Ca[14C]O3(s) 2.67e-15 4.00e-17 2.31e-13 + Ca[14C]O2[18O](s) 1.65e-17 2.46e-19 1.42e-15 + Ca[14C]O[18O]2(s) 3.38e-20 5.06e-22 2.92e-18 + Ca[14C][18O]3(s) 2.31e-23 3.46e-25 2.00e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9923 permil + R(13C) 1.11181e-02 -5.5563 permil + R(14C) 2.33655e-13 19.871 pmc + R(18O) H2O(l) 1.99519e-03 -4.9939 permil + R(18O) OH- 1.92122e-03 -41.881 permil + R(18O) H3O+ 2.04132e-03 18.014 permil + R(18O) O2(aq) 1.99519e-03 -4.9939 permil + R(13C) CO2(aq) 1.10385e-02 -12.673 permil + R(14C) CO2(aq) 2.30321e-13 19.587 pmc + R(18O) CO2(aq) 2.07915e-03 36.88 permil + R(18O) HCO3- 1.99519e-03 -4.9939 permil + R(13C) HCO3- 1.11345e-02 -4.0835 permil + R(14C) HCO3- 2.34345e-13 19.929 pmc + R(18O) CO3-2 1.99519e-03 -4.9939 permil + R(13C) CO3-2 1.11186e-02 -5.5127 permil + R(14C) CO3-2 2.33673e-13 19.872 pmc + R(18O) Calcite 2.05263e-03 23.652 permil + R(13C) Calcite 1.11566e-02 -2.1109 permil + R(14C) Calcite 2.35275e-13 20.008 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2237e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.567e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.493e-05 6.474e-05 + [14C] 1.365e-15 1.361e-15 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.266 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.535e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.642 -124.641 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.072e-08 6.082e-08 -7.217 -7.216 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 4.388e-40 + H2 2.194e-40 2.198e-40 -39.659 -39.658 0.001 (0) +O(0) 1.723e-13 + O2 8.582e-14 8.597e-14 -13.066 -13.066 0.001 (0) + O[18O] 3.425e-16 3.430e-16 -15.465 -15.465 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.599 -126.598 0.001 (0) +[13C](4) 6.493e-05 + H[13C]O3- 5.237e-05 4.791e-05 -4.281 -4.320 -0.039 (0) + [13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001 (0) + CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037 (0) + H[13C]O2[18O]- 1.045e-07 9.560e-08 -6.981 -7.020 -0.039 (0) + H[13C][18O]O2- 1.045e-07 9.560e-08 -6.981 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.045e-07 9.560e-08 -6.981 -7.020 -0.039 (0) + Ca[13C]O3 6.072e-08 6.082e-08 -7.217 -7.216 0.001 (0) + [13C]O[18O] 4.571e-08 4.579e-08 -7.340 -7.339 0.001 (0) + [13C]O3-2 3.115e-08 2.182e-08 -7.507 -7.661 -0.155 (0) + CaH[13C]O[18O]O+ 2.207e-09 2.024e-09 -8.656 -8.694 -0.037 (0) + CaH[13C][18O]O2+ 2.207e-09 2.024e-09 -8.656 -8.694 -0.037 (0) + CaH[13C]O2[18O]+ 2.207e-09 2.024e-09 -8.656 -8.694 -0.037 (0) + Ca[13C]O2[18O] 3.634e-10 3.640e-10 -9.440 -9.439 0.001 (0) + H[13C][18O]O[18O]- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) + [13C]O2[18O]-2 1.864e-10 1.306e-10 -9.729 -9.884 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.280 -137.279 0.001 (0) +[14C](4) 1.365e-15 + H[14C]O3- 1.102e-15 1.008e-15 -14.958 -14.996 -0.039 (0) + [14C]O2 2.294e-16 2.297e-16 -15.639 -15.639 0.001 (0) + CaH[14C]O3+ 2.328e-17 2.135e-17 -16.633 -16.671 -0.037 (0) + H[14C][18O]O2- 2.199e-18 2.012e-18 -17.658 -17.696 -0.039 (0) + H[14C]O[18O]O- 2.199e-18 2.012e-18 -17.658 -17.696 -0.039 (0) + H[14C]O2[18O]- 2.199e-18 2.012e-18 -17.658 -17.696 -0.039 (0) + Ca[14C]O3 1.276e-18 1.278e-18 -17.894 -17.893 0.001 (0) + [14C]O[18O] 9.537e-19 9.553e-19 -18.021 -18.020 0.001 (0) + [14C]O3-2 6.546e-19 4.586e-19 -18.184 -18.339 -0.155 (0) + CaH[14C]O2[18O]+ 4.644e-20 4.260e-20 -19.333 -19.371 -0.037 (0) + CaH[14C][18O]O2+ 4.644e-20 4.260e-20 -19.333 -19.371 -0.037 (0) + CaH[14C]O[18O]O+ 4.644e-20 4.260e-20 -19.333 -19.371 -0.037 (0) + Ca[14C]O2[18O] 7.638e-21 7.650e-21 -20.117 -20.116 0.001 (0) + H[14C][18O]O[18O]- 4.388e-21 4.014e-21 -20.358 -20.396 -0.039 (0) + H[14C]O[18O]2- 4.388e-21 4.014e-21 -20.358 -20.396 -0.039 (0) + H[14C][18O]2O- 4.388e-21 4.014e-21 -20.358 -20.396 -0.039 (0) + [14C]O2[18O]-2 3.918e-21 2.745e-21 -20.407 -20.561 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 3.432e-16 + O[18O] 3.425e-16 3.430e-16 -15.465 -15.465 0.001 (0) + [18O]2 3.416e-19 3.422e-19 -18.466 -18.466 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.74 -126.60 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.54 -21.04 -1.50 [14C][18O]2 + [14C]H4(g) -134.42 -137.28 -2.86 [14C]H4 + [14C]O2(g) -14.17 -15.64 -1.47 [14C]O2 + [14C]O[18O](g) -16.55 -18.34 -1.79 [14C]O[18O] + [18O]2(g) -16.18 -18.47 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.70 -12.54 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.85 -7.14 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.64 -4.44 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.53 -9.84 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.78 -124.64 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.51 -39.66 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.17 -13.07 -2.89 O2 + O[18O](g) -12.87 -15.77 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 29. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.21e-02 + Calcite 1.18e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 7.30e-05 3.03e-06 6.05e-03 + CaCO[18O]2(s) 1.50e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 1.02e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 1.32e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 8.14e-07 3.39e-08 6.75e-05 + Ca[13C]O[18O]2(s) 1.67e-09 6.95e-11 1.39e-07 + Ca[13C][18O]3(s) 1.14e-12 4.76e-14 9.48e-11 + Ca[14C]O3(s) 2.71e-15 3.78e-17 2.25e-13 + Ca[14C]O2[18O](s) 1.67e-17 2.33e-19 1.38e-15 + Ca[14C]O[18O]2(s) 3.43e-20 4.77e-22 2.84e-18 + Ca[14C][18O]3(s) 2.34e-23 3.27e-25 1.94e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9922 permil + R(13C) 1.11194e-02 -5.44 permil + R(14C) 2.27130e-13 19.316 pmc + R(18O) H2O(l) 1.99519e-03 -4.9937 permil + R(18O) OH- 1.92122e-03 -41.881 permil + R(18O) H3O+ 2.04132e-03 18.014 permil + R(18O) O2(aq) 1.99519e-03 -4.9937 permil + R(13C) CO2(aq) 1.10398e-02 -12.558 permil + R(14C) CO2(aq) 2.23888e-13 19.04 pmc + R(18O) CO2(aq) 2.07915e-03 36.88 permil + R(18O) HCO3- 1.99519e-03 -4.9937 permil + R(13C) HCO3- 1.11358e-02 -3.967 permil + R(14C) HCO3- 2.27801e-13 19.373 pmc + R(18O) CO3-2 1.99519e-03 -4.9937 permil + R(13C) CO3-2 1.11199e-02 -5.3964 permil + R(14C) CO3-2 2.27148e-13 19.317 pmc + R(18O) Calcite 2.05263e-03 23.653 permil + R(13C) Calcite 1.11579e-02 -1.9942 permil + R(14C) Calcite 2.28704e-13 19.45 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.253e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6972e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.494e-05 6.475e-05 + [14C] 1.326e-15 1.323e-15 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.255 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.535e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.549 -124.548 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.072e-08 6.082e-08 -7.217 -7.216 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 4.630e-40 + H2 2.315e-40 2.319e-40 -39.635 -39.635 0.001 (0) +O(0) 1.548e-13 + O2 7.709e-14 7.721e-14 -13.113 -13.112 0.001 (0) + O[18O] 3.076e-16 3.081e-16 -15.512 -15.511 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.506 -126.505 0.001 (0) +[13C](4) 6.494e-05 + H[13C]O3- 5.238e-05 4.792e-05 -4.281 -4.319 -0.039 (0) + [13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001 (0) + CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037 (0) + H[13C][18O]O2- 1.045e-07 9.561e-08 -6.981 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.045e-07 9.561e-08 -6.981 -7.020 -0.039 (0) + H[13C]O2[18O]- 1.045e-07 9.561e-08 -6.981 -7.020 -0.039 (0) + Ca[13C]O3 6.072e-08 6.082e-08 -7.217 -7.216 0.001 (0) + [13C]O[18O] 4.572e-08 4.579e-08 -7.340 -7.339 0.001 (0) + [13C]O3-2 3.115e-08 2.182e-08 -7.507 -7.661 -0.155 (0) + CaH[13C][18O]O2+ 2.207e-09 2.024e-09 -8.656 -8.694 -0.037 (0) + CaH[13C]O2[18O]+ 2.207e-09 2.024e-09 -8.656 -8.694 -0.037 (0) + CaH[13C]O[18O]O+ 2.207e-09 2.024e-09 -8.656 -8.694 -0.037 (0) + Ca[13C]O2[18O] 3.635e-10 3.641e-10 -9.440 -9.439 0.001 (0) + H[13C][18O]O[18O]- 2.085e-10 1.908e-10 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.085e-10 1.908e-10 -9.681 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.085e-10 1.908e-10 -9.681 -9.720 -0.039 (0) + [13C]O2[18O]-2 1.864e-10 1.306e-10 -9.729 -9.884 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.199 -137.198 0.001 (0) +[14C](4) 1.326e-15 + H[14C]O3- 1.071e-15 9.803e-16 -14.970 -15.009 -0.039 (0) + [14C]O2 2.230e-16 2.233e-16 -15.652 -15.651 0.001 (0) + CaH[14C]O3+ 2.263e-17 2.076e-17 -16.645 -16.683 -0.037 (0) + H[14C][18O]O2- 2.138e-18 1.956e-18 -17.670 -17.709 -0.039 (0) + H[14C]O[18O]O- 2.138e-18 1.956e-18 -17.670 -17.709 -0.039 (0) + H[14C]O2[18O]- 2.138e-18 1.956e-18 -17.670 -17.709 -0.039 (0) + Ca[14C]O3 1.240e-18 1.242e-18 -17.906 -17.906 0.001 (0) + [14C]O[18O] 9.271e-19 9.286e-19 -18.033 -18.032 0.001 (0) + [14C]O3-2 6.363e-19 4.458e-19 -18.196 -18.351 -0.155 (0) + CaH[14C]O2[18O]+ 4.514e-20 4.141e-20 -19.345 -19.383 -0.037 (0) + CaH[14C][18O]O2+ 4.514e-20 4.141e-20 -19.345 -19.383 -0.037 (0) + CaH[14C]O[18O]O+ 4.514e-20 4.141e-20 -19.345 -19.383 -0.037 (0) + Ca[14C]O2[18O] 7.424e-21 7.437e-21 -20.129 -20.129 0.001 (0) + H[14C]O[18O]2- 4.265e-21 3.902e-21 -20.370 -20.409 -0.039 (0) + H[14C][18O]2O- 4.265e-21 3.902e-21 -20.370 -20.409 -0.039 (0) + H[14C][18O]O[18O]- 4.265e-21 3.902e-21 -20.370 -20.409 -0.039 (0) + [14C]O2[18O]-2 3.809e-21 2.668e-21 -20.419 -20.574 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 3.082e-16 + O[18O] 3.076e-16 3.081e-16 -15.512 -15.511 0.001 (0) + [18O]2 3.069e-19 3.074e-19 -18.513 -18.512 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.65 -126.51 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.55 -21.05 -1.50 [14C][18O]2 + [14C]H4(g) -134.34 -137.20 -2.86 [14C]H4 + [14C]O2(g) -14.18 -15.65 -1.47 [14C]O2 + [14C]O[18O](g) -16.56 -18.35 -1.79 [14C]O[18O] + [18O]2(g) -16.22 -18.51 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.71 -12.56 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.86 -7.16 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.65 -4.46 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.55 -9.86 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.69 -124.55 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.48 -39.63 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.22 -13.11 -2.89 O2 + O[18O](g) -12.92 -15.81 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 30. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.26e-02 + Calcite 1.23e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 7.60e-05 3.03e-06 6.05e-03 + CaCO[18O]2(s) 1.56e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 1.07e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 1.38e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 8.48e-07 3.39e-08 6.75e-05 + Ca[13C]O[18O]2(s) 1.74e-09 6.95e-11 1.39e-07 + Ca[13C][18O]3(s) 1.19e-12 4.76e-14 9.49e-11 + Ca[14C]O3(s) 2.75e-15 3.57e-17 2.19e-13 + Ca[14C]O2[18O](s) 1.69e-17 2.20e-19 1.35e-15 + Ca[14C]O[18O]2(s) 3.47e-20 4.51e-22 2.76e-18 + Ca[14C][18O]3(s) 2.37e-23 3.09e-25 1.89e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9921 permil + R(13C) 1.11206e-02 -5.3301 permil + R(14C) 2.20960e-13 18.791 pmc + R(18O) H2O(l) 1.99519e-03 -4.9936 permil + R(18O) OH- 1.92122e-03 -41.881 permil + R(18O) H3O+ 2.04132e-03 18.014 permil + R(18O) O2(aq) 1.99519e-03 -4.9936 permil + R(13C) CO2(aq) 1.10410e-02 -12.448 permil + R(14C) CO2(aq) 2.17806e-13 18.523 pmc + R(18O) CO2(aq) 2.07915e-03 36.88 permil + R(18O) HCO3- 1.99519e-03 -4.9936 permil + R(13C) HCO3- 1.11371e-02 -3.8569 permil + R(14C) HCO3- 2.21612e-13 18.846 pmc + R(18O) CO3-2 1.99519e-03 -4.9936 permil + R(13C) CO3-2 1.11211e-02 -5.2865 permil + R(14C) CO3-2 2.20977e-13 18.792 pmc + R(18O) Calcite 2.05263e-03 23.653 permil + R(13C) Calcite 1.11591e-02 -1.8839 permil + R(14C) Calcite 2.22491e-13 18.921 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2482e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7256e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.494e-05 6.476e-05 + [14C] 1.290e-15 1.287e-15 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.230 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.535e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.352 -124.351 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.073e-08 6.083e-08 -7.217 -7.216 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 5.185e-40 + H2 2.592e-40 2.597e-40 -39.586 -39.586 0.001 (0) +O(0) 1.234e-13 + O2 6.148e-14 6.158e-14 -13.211 -13.211 0.001 (0) + O[18O] 2.453e-16 2.457e-16 -15.610 -15.610 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.309 -126.308 0.001 (0) +[13C](4) 6.494e-05 + H[13C]O3- 5.238e-05 4.793e-05 -4.281 -4.319 -0.039 (0) + [13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001 (0) + CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037 (0) + H[13C]O[18O]O- 1.045e-07 9.562e-08 -6.981 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.045e-07 9.562e-08 -6.981 -7.019 -0.039 (0) + H[13C][18O]O2- 1.045e-07 9.562e-08 -6.981 -7.019 -0.039 (0) + Ca[13C]O3 6.073e-08 6.083e-08 -7.217 -7.216 0.001 (0) + [13C]O[18O] 4.572e-08 4.580e-08 -7.340 -7.339 0.001 (0) + [13C]O3-2 3.115e-08 2.182e-08 -7.507 -7.661 -0.155 (0) + CaH[13C]O2[18O]+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037 (0) + CaH[13C]O[18O]O+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037 (0) + CaH[13C][18O]O2+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037 (0) + Ca[13C]O2[18O] 3.635e-10 3.641e-10 -9.439 -9.439 0.001 (0) + H[13C][18O]O[18O]- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039 (0) + H[13C][18O]2O- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.865e-10 1.306e-10 -9.729 -9.884 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.014 -137.013 0.001 (0) +[14C](4) 1.290e-15 + H[14C]O3- 1.042e-15 9.536e-16 -14.982 -15.021 -0.039 (0) + [14C]O2 2.169e-16 2.173e-16 -15.664 -15.663 0.001 (0) + CaH[14C]O3+ 2.201e-17 2.019e-17 -16.657 -16.695 -0.037 (0) + H[14C][18O]O2- 2.080e-18 1.903e-18 -17.682 -17.721 -0.039 (0) + H[14C]O[18O]O- 2.080e-18 1.903e-18 -17.682 -17.721 -0.039 (0) + H[14C]O2[18O]- 2.080e-18 1.903e-18 -17.682 -17.721 -0.039 (0) + Ca[14C]O3 1.207e-18 1.209e-18 -17.918 -17.918 0.001 (0) + [14C]O[18O] 9.019e-19 9.034e-19 -18.045 -18.044 0.001 (0) + [14C]O3-2 6.190e-19 4.336e-19 -18.208 -18.363 -0.155 (0) + CaH[14C]O2[18O]+ 4.392e-20 4.029e-20 -19.357 -19.395 -0.037 (0) + CaH[14C][18O]O2+ 4.392e-20 4.029e-20 -19.357 -19.395 -0.037 (0) + CaH[14C]O[18O]O+ 4.392e-20 4.029e-20 -19.357 -19.395 -0.037 (0) + Ca[14C]O2[18O] 7.223e-21 7.235e-21 -20.141 -20.141 0.001 (0) + H[14C][18O]2O- 4.149e-21 3.796e-21 -20.382 -20.421 -0.039 (0) + H[14C][18O]O[18O]- 4.149e-21 3.796e-21 -20.382 -20.421 -0.039 (0) + H[14C]O[18O]2- 4.149e-21 3.796e-21 -20.382 -20.421 -0.039 (0) + [14C]O2[18O]-2 3.705e-21 2.596e-21 -20.431 -20.586 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.458e-16 + O[18O] 2.453e-16 2.457e-16 -15.610 -15.610 0.001 (0) + [18O]2 2.447e-19 2.451e-19 -18.611 -18.611 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.45 -126.31 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.56 -21.06 -1.50 [14C][18O]2 + [14C]H4(g) -134.15 -137.01 -2.86 [14C]H4 + [14C]O2(g) -14.19 -15.66 -1.47 [14C]O2 + [14C]O[18O](g) -16.58 -18.36 -1.79 [14C]O[18O] + [18O]2(g) -16.32 -18.61 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.72 -12.57 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.87 -7.17 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.66 -4.47 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.56 -9.87 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.49 -124.35 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.44 -39.59 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.32 -13.21 -2.89 O2 + O[18O](g) -13.02 -15.91 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 31. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.31e-02 + Calcite 1.28e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 7.90e-05 3.03e-06 6.05e-03 + CaCO[18O]2(s) 1.62e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 1.11e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 1.43e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 8.82e-07 3.39e-08 6.75e-05 + Ca[13C]O[18O]2(s) 1.81e-09 6.95e-11 1.39e-07 + Ca[13C][18O]3(s) 1.24e-12 4.76e-14 9.49e-11 + Ca[14C]O3(s) 2.78e-15 3.38e-17 2.13e-13 + Ca[14C]O2[18O](s) 1.71e-17 2.08e-19 1.31e-15 + Ca[14C]O[18O]2(s) 3.51e-20 4.28e-22 2.69e-18 + Ca[14C][18O]3(s) 2.40e-23 2.93e-25 1.84e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9919 permil + R(13C) 1.11218e-02 -5.2259 permil + R(14C) 2.15115e-13 18.294 pmc + R(18O) H2O(l) 1.99519e-03 -4.9934 permil + R(18O) OH- 1.92122e-03 -41.881 permil + R(18O) H3O+ 2.04132e-03 18.014 permil + R(18O) O2(aq) 1.99519e-03 -4.9934 permil + R(13C) CO2(aq) 1.10422e-02 -12.345 permil + R(14C) CO2(aq) 2.12045e-13 18.033 pmc + R(18O) CO2(aq) 2.07915e-03 36.88 permil + R(18O) HCO3- 1.99519e-03 -4.9934 permil + R(13C) HCO3- 1.11382e-02 -3.7526 permil + R(14C) HCO3- 2.15751e-13 18.348 pmc + R(18O) CO3-2 1.99519e-03 -4.9934 permil + R(13C) CO3-2 1.11223e-02 -5.1823 permil + R(14C) CO3-2 2.15132e-13 18.295 pmc + R(18O) Calcite 2.05263e-03 23.653 permil + R(13C) Calcite 1.11603e-02 -1.7794 permil + R(14C) Calcite 2.16606e-13 18.421 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2773e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.8372e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.495e-05 6.476e-05 + [14C] 1.256e-15 1.253e-15 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.228 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.535e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.334 -124.333 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.074e-08 6.084e-08 -7.217 -7.216 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 5.239e-40 + H2 2.619e-40 2.624e-40 -39.582 -39.581 0.001 (0) +O(0) 1.209e-13 + O2 6.022e-14 6.032e-14 -13.220 -13.220 0.001 (0) + O[18O] 2.403e-16 2.407e-16 -15.619 -15.619 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.291 -126.290 0.001 (0) +[13C](4) 6.495e-05 + H[13C]O3- 5.239e-05 4.793e-05 -4.281 -4.319 -0.039 (0) + [13C]O2 1.100e-05 1.101e-05 -4.959 -4.958 0.001 (0) + CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037 (0) + H[13C]O2[18O]- 1.045e-07 9.563e-08 -6.981 -7.019 -0.039 (0) + H[13C][18O]O2- 1.045e-07 9.563e-08 -6.981 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.045e-07 9.563e-08 -6.981 -7.019 -0.039 (0) + Ca[13C]O3 6.074e-08 6.084e-08 -7.217 -7.216 0.001 (0) + [13C]O[18O] 4.573e-08 4.580e-08 -7.340 -7.339 0.001 (0) + [13C]O3-2 3.116e-08 2.183e-08 -7.506 -7.661 -0.155 (0) + CaH[13C]O[18O]O+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037 (0) + CaH[13C][18O]O2+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037 (0) + CaH[13C]O2[18O]+ 2.207e-09 2.025e-09 -8.656 -8.694 -0.037 (0) + Ca[13C]O2[18O] 3.635e-10 3.641e-10 -9.439 -9.439 0.001 (0) + H[13C][18O]O[18O]- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) + H[13C][18O]2O- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.865e-10 1.306e-10 -9.729 -9.884 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.008 -137.007 0.001 (0) +[14C](4) 1.256e-15 + H[14C]O3- 1.015e-15 9.284e-16 -14.994 -15.032 -0.039 (0) + [14C]O2 2.112e-16 2.115e-16 -15.675 -15.675 0.001 (0) + CaH[14C]O3+ 2.143e-17 1.966e-17 -16.669 -16.706 -0.037 (0) + H[14C][18O]O2- 2.025e-18 1.852e-18 -17.694 -17.732 -0.039 (0) + H[14C]O[18O]O- 2.025e-18 1.852e-18 -17.694 -17.732 -0.039 (0) + H[14C]O2[18O]- 2.025e-18 1.852e-18 -17.694 -17.732 -0.039 (0) + Ca[14C]O3 1.175e-18 1.177e-18 -17.930 -17.929 0.001 (0) + [14C]O[18O] 8.781e-19 8.795e-19 -18.056 -18.056 0.001 (0) + [14C]O3-2 6.026e-19 4.222e-19 -18.220 -18.375 -0.155 (0) + CaH[14C]O2[18O]+ 4.276e-20 3.922e-20 -19.369 -19.406 -0.037 (0) + CaH[14C][18O]O2+ 4.276e-20 3.922e-20 -19.369 -19.406 -0.037 (0) + CaH[14C]O[18O]O+ 4.276e-20 3.922e-20 -19.369 -19.406 -0.037 (0) + Ca[14C]O2[18O] 7.032e-21 7.043e-21 -20.153 -20.152 0.001 (0) + H[14C][18O]O[18O]- 4.040e-21 3.696e-21 -20.394 -20.432 -0.039 (0) + H[14C]O[18O]2- 4.040e-21 3.696e-21 -20.394 -20.432 -0.039 (0) + H[14C][18O]2O- 4.040e-21 3.696e-21 -20.394 -20.432 -0.039 (0) + [14C]O2[18O]-2 3.607e-21 2.527e-21 -20.443 -20.597 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.408e-16 + O[18O] 2.403e-16 2.407e-16 -15.619 -15.619 0.001 (0) + [18O]2 2.397e-19 2.401e-19 -18.620 -18.620 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.43 -126.29 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.57 -21.07 -1.50 [14C][18O]2 + [14C]H4(g) -134.15 -137.01 -2.86 [14C]H4 + [14C]O2(g) -14.21 -15.67 -1.47 [14C]O2 + [14C]O[18O](g) -16.59 -18.37 -1.79 [14C]O[18O] + [18O]2(g) -16.33 -18.62 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.73 -12.58 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.88 -7.18 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.67 -4.48 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.57 -9.88 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.47 -124.33 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.43 -39.58 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.33 -13.22 -2.89 O2 + O[18O](g) -13.03 -15.92 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 32. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.36e-02 + Calcite 1.33e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 8.20e-05 3.03e-06 6.05e-03 + CaCO[18O]2(s) 1.68e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 1.15e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 1.49e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 9.16e-07 3.39e-08 6.76e-05 + Ca[13C]O[18O]2(s) 1.88e-09 6.95e-11 1.39e-07 + Ca[13C][18O]3(s) 1.29e-12 4.76e-14 9.49e-11 + Ca[14C]O3(s) 2.81e-15 3.21e-17 2.07e-13 + Ca[14C]O2[18O](s) 1.73e-17 1.98e-19 1.28e-15 + Ca[14C]O[18O]2(s) 3.55e-20 4.05e-22 2.62e-18 + Ca[14C][18O]3(s) 2.43e-23 2.77e-25 1.79e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9918 permil + R(13C) 1.11229e-02 -5.1271 permil + R(14C) 2.09572e-13 17.822 pmc + R(18O) H2O(l) 1.99519e-03 -4.9933 permil + R(18O) OH- 1.92122e-03 -41.881 permil + R(18O) H3O+ 2.04132e-03 18.015 permil + R(18O) O2(aq) 1.99519e-03 -4.9933 permil + R(13C) CO2(aq) 1.10433e-02 -12.247 permil + R(14C) CO2(aq) 2.06581e-13 17.568 pmc + R(18O) CO2(aq) 2.07915e-03 36.881 permil + R(18O) HCO3- 1.99519e-03 -4.9933 permil + R(13C) HCO3- 1.11394e-02 -3.6537 permil + R(14C) HCO3- 2.10191e-13 17.875 pmc + R(18O) CO3-2 1.99519e-03 -4.9933 permil + R(13C) CO3-2 1.11234e-02 -5.0835 permil + R(14C) CO3-2 2.09589e-13 17.824 pmc + R(18O) Calcite 2.05263e-03 23.653 permil + R(13C) Calcite 1.11614e-02 -1.6802 permil + R(14C) Calcite 2.11025e-13 17.946 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2738e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7102e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.496e-05 6.477e-05 + [14C] 1.224e-15 1.220e-15 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.218 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.535e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 7 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.252 -124.251 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.074e-08 6.084e-08 -7.217 -7.216 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 5.493e-40 + H2 2.746e-40 2.751e-40 -39.561 -39.561 0.001 (0) +O(0) 1.100e-13 + O2 5.478e-14 5.487e-14 -13.261 -13.261 0.001 (0) + O[18O] 2.186e-16 2.189e-16 -15.660 -15.660 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.209 -126.208 0.001 (0) +[13C](4) 6.496e-05 + H[13C]O3- 5.240e-05 4.793e-05 -4.281 -4.319 -0.039 (0) + [13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0) + CaH[13C]O3+ 1.106e-06 1.015e-06 -5.956 -5.994 -0.037 (0) + H[13C][18O]O2- 1.045e-07 9.564e-08 -6.981 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.045e-07 9.564e-08 -6.981 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.045e-07 9.564e-08 -6.981 -7.019 -0.039 (0) + Ca[13C]O3 6.074e-08 6.084e-08 -7.217 -7.216 0.001 (0) + [13C]O[18O] 4.573e-08 4.580e-08 -7.340 -7.339 0.001 (0) + [13C]O3-2 3.116e-08 2.183e-08 -7.506 -7.661 -0.155 (0) + CaH[13C][18O]O2+ 2.208e-09 2.025e-09 -8.656 -8.694 -0.037 (0) + CaH[13C]O2[18O]+ 2.208e-09 2.025e-09 -8.656 -8.694 -0.037 (0) + CaH[13C]O[18O]O+ 2.208e-09 2.025e-09 -8.656 -8.694 -0.037 (0) + Ca[13C]O2[18O] 3.636e-10 3.642e-10 -9.439 -9.439 0.001 (0) + H[13C][18O]O[18O]- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) + H[13C][18O]2O- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.865e-10 1.307e-10 -9.729 -9.884 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -136.937 -136.936 0.001 (0) +[14C](4) 1.224e-15 + H[14C]O3- 9.887e-16 9.045e-16 -15.005 -15.044 -0.039 (0) + [14C]O2 2.057e-16 2.061e-16 -15.687 -15.686 0.001 (0) + CaH[14C]O3+ 2.088e-17 1.915e-17 -16.680 -16.718 -0.037 (0) + H[14C][18O]O2- 1.973e-18 1.805e-18 -17.705 -17.744 -0.039 (0) + H[14C]O[18O]O- 1.973e-18 1.805e-18 -17.705 -17.744 -0.039 (0) + H[14C]O2[18O]- 1.973e-18 1.805e-18 -17.705 -17.744 -0.039 (0) + Ca[14C]O3 1.144e-18 1.146e-18 -17.941 -17.941 0.001 (0) + [14C]O[18O] 8.554e-19 8.568e-19 -18.068 -18.067 0.001 (0) + [14C]O3-2 5.871e-19 4.113e-19 -18.231 -18.386 -0.155 (0) + CaH[14C]O2[18O]+ 4.165e-20 3.821e-20 -19.380 -19.418 -0.037 (0) + CaH[14C][18O]O2+ 4.165e-20 3.821e-20 -19.380 -19.418 -0.037 (0) + CaH[14C]O[18O]O+ 4.165e-20 3.821e-20 -19.380 -19.418 -0.037 (0) + Ca[14C]O2[18O] 6.850e-21 6.862e-21 -20.164 -20.164 0.001 (0) + H[14C]O[18O]2- 3.936e-21 3.601e-21 -20.405 -20.444 -0.039 (0) + H[14C][18O]2O- 3.936e-21 3.601e-21 -20.405 -20.444 -0.039 (0) + H[14C][18O]O[18O]- 3.936e-21 3.601e-21 -20.405 -20.444 -0.039 (0) + [14C]O2[18O]-2 3.514e-21 2.462e-21 -20.454 -20.609 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.190e-16 + O[18O] 2.186e-16 2.189e-16 -15.660 -15.660 0.001 (0) + [18O]2 2.181e-19 2.184e-19 -18.661 -18.661 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.35 -126.21 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.58 -21.09 -1.50 [14C][18O]2 + [14C]H4(g) -134.08 -136.94 -2.86 [14C]H4 + [14C]O2(g) -14.22 -15.69 -1.47 [14C]O2 + [14C]O[18O](g) -16.60 -18.39 -1.79 [14C]O[18O] + [18O]2(g) -16.37 -18.66 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.75 -12.59 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.89 -7.19 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.68 -4.49 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.58 -9.89 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.39 -124.25 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.41 -39.56 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.37 -13.26 -2.89 O2 + O[18O](g) -13.07 -15.96 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 33. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.41e-02 + Calcite 1.38e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 8.51e-05 3.03e-06 6.05e-03 + CaCO[18O]2(s) 1.75e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 1.19e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 1.54e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 9.50e-07 3.39e-08 6.76e-05 + Ca[13C]O[18O]2(s) 1.95e-09 6.95e-11 1.39e-07 + Ca[13C][18O]3(s) 1.33e-12 4.76e-14 9.49e-11 + Ca[14C]O3(s) 2.84e-15 3.05e-17 2.02e-13 + Ca[14C]O2[18O](s) 1.75e-17 1.88e-19 1.25e-15 + Ca[14C]O[18O]2(s) 3.59e-20 3.85e-22 2.56e-18 + Ca[14C][18O]3(s) 2.46e-23 2.64e-25 1.75e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9916 permil + R(13C) 1.11239e-02 -5.0333 permil + R(14C) 2.04308e-13 17.375 pmc + R(18O) H2O(l) 1.99519e-03 -4.9932 permil + R(18O) OH- 1.92122e-03 -41.88 permil + R(18O) H3O+ 2.04132e-03 18.015 permil + R(18O) O2(aq) 1.99519e-03 -4.9932 permil + R(13C) CO2(aq) 1.10443e-02 -12.154 permil + R(14C) CO2(aq) 2.01392e-13 17.127 pmc + R(18O) CO2(aq) 2.07915e-03 36.881 permil + R(18O) HCO3- 1.99519e-03 -4.9932 permil + R(13C) HCO3- 1.11404e-02 -3.5597 permil + R(14C) HCO3- 2.04911e-13 17.426 pmc + R(18O) CO3-2 1.99519e-03 -4.9932 permil + R(13C) CO3-2 1.11244e-02 -4.9897 permil + R(14C) CO3-2 2.04324e-13 17.376 pmc + R(18O) Calcite 2.05263e-03 23.653 permil + R(13C) Calcite 1.11625e-02 -1.5861 permil + R(14C) Calcite 2.05724e-13 17.495 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2714e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7492e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.496e-05 6.477e-05 + [14C] 1.193e-15 1.190e-15 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.223 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.535e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.296 -124.295 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.994 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.075e-08 6.085e-08 -7.216 -7.216 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 5.356e-40 + H2 2.678e-40 2.683e-40 -39.572 -39.571 0.001 (0) +O(0) 1.157e-13 + O2 5.760e-14 5.769e-14 -13.240 -13.239 0.001 (0) + O[18O] 2.298e-16 2.302e-16 -15.639 -15.638 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.252 -126.252 0.001 (0) +[13C](4) 6.496e-05 + H[13C]O3- 5.240e-05 4.794e-05 -4.281 -4.319 -0.039 (0) + [13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0) + CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.994 -0.037 (0) + H[13C]O[18O]O- 1.045e-07 9.565e-08 -6.981 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.045e-07 9.565e-08 -6.981 -7.019 -0.039 (0) + H[13C][18O]O2- 1.045e-07 9.565e-08 -6.981 -7.019 -0.039 (0) + Ca[13C]O3 6.075e-08 6.085e-08 -7.216 -7.216 0.001 (0) + [13C]O[18O] 4.573e-08 4.581e-08 -7.340 -7.339 0.001 (0) + [13C]O3-2 3.116e-08 2.183e-08 -7.506 -7.661 -0.155 (0) + CaH[13C]O2[18O]+ 2.208e-09 2.025e-09 -8.656 -8.694 -0.037 (0) + CaH[13C]O[18O]O+ 2.208e-09 2.025e-09 -8.656 -8.694 -0.037 (0) + CaH[13C][18O]O2+ 2.208e-09 2.025e-09 -8.656 -8.694 -0.037 (0) + Ca[13C]O2[18O] 3.636e-10 3.642e-10 -9.439 -9.439 0.001 (0) + H[13C][18O]O[18O]- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) + H[13C][18O]2O- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.865e-10 1.307e-10 -9.729 -9.884 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -136.992 -136.991 0.001 (0) +[14C](4) 1.193e-15 + H[14C]O3- 9.638e-16 8.818e-16 -15.016 -15.055 -0.039 (0) + [14C]O2 2.006e-16 2.009e-16 -15.698 -15.697 0.001 (0) + CaH[14C]O3+ 2.035e-17 1.867e-17 -16.691 -16.729 -0.037 (0) + H[14C][18O]O2- 1.923e-18 1.759e-18 -17.716 -17.755 -0.039 (0) + H[14C]O[18O]O- 1.923e-18 1.759e-18 -17.716 -17.755 -0.039 (0) + H[14C]O2[18O]- 1.923e-18 1.759e-18 -17.716 -17.755 -0.039 (0) + Ca[14C]O3 1.116e-18 1.118e-18 -17.952 -17.952 0.001 (0) + [14C]O[18O] 8.340e-19 8.353e-19 -18.079 -18.078 0.001 (0) + [14C]O3-2 5.724e-19 4.010e-19 -18.242 -18.397 -0.155 (0) + CaH[14C]O2[18O]+ 4.061e-20 3.725e-20 -19.391 -19.429 -0.037 (0) + CaH[14C][18O]O2+ 4.061e-20 3.725e-20 -19.391 -19.429 -0.037 (0) + CaH[14C]O[18O]O+ 4.061e-20 3.725e-20 -19.391 -19.429 -0.037 (0) + Ca[14C]O2[18O] 6.678e-21 6.689e-21 -20.175 -20.175 0.001 (0) + H[14C][18O]2O- 3.837e-21 3.510e-21 -20.416 -20.455 -0.039 (0) + H[14C][18O]O[18O]- 3.837e-21 3.510e-21 -20.416 -20.455 -0.039 (0) + H[14C]O[18O]2- 3.837e-21 3.510e-21 -20.416 -20.455 -0.039 (0) + [14C]O2[18O]-2 3.426e-21 2.400e-21 -20.465 -20.620 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.303e-16 + O[18O] 2.298e-16 2.302e-16 -15.639 -15.638 0.001 (0) + [18O]2 2.293e-19 2.297e-19 -18.640 -18.639 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.39 -126.25 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.59 -21.10 -1.50 [14C][18O]2 + [14C]H4(g) -134.13 -136.99 -2.86 [14C]H4 + [14C]O2(g) -14.23 -15.70 -1.47 [14C]O2 + [14C]O[18O](g) -16.61 -18.40 -1.79 [14C]O[18O] + [18O]2(g) -16.35 -18.64 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.76 -12.60 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.90 -7.20 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.69 -4.50 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.59 -9.90 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.43 -124.29 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.42 -39.57 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.35 -13.24 -2.89 O2 + O[18O](g) -13.05 -15.94 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 34. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.46e-02 + Calcite 1.43e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 8.81e-05 3.03e-06 6.05e-03 + CaCO[18O]2(s) 1.81e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 1.24e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 1.60e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 9.84e-07 3.39e-08 6.76e-05 + Ca[13C]O[18O]2(s) 2.02e-09 6.95e-11 1.39e-07 + Ca[13C][18O]3(s) 1.38e-12 4.76e-14 9.49e-11 + Ca[14C]O3(s) 2.87e-15 2.90e-17 1.97e-13 + Ca[14C]O2[18O](s) 1.77e-17 1.78e-19 1.21e-15 + Ca[14C]O[18O]2(s) 3.63e-20 3.66e-22 2.49e-18 + Ca[14C][18O]3(s) 2.48e-23 2.51e-25 1.71e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9915 permil + R(13C) 1.11249e-02 -4.944 permil + R(14C) 1.99301e-13 16.949 pmc + R(18O) H2O(l) 1.99519e-03 -4.993 permil + R(18O) OH- 1.92122e-03 -41.88 permil + R(18O) H3O+ 2.04132e-03 18.015 permil + R(18O) O2(aq) 1.99519e-03 -4.993 permil + R(13C) CO2(aq) 1.10453e-02 -12.065 permil + R(14C) CO2(aq) 1.96457e-13 16.707 pmc + R(18O) CO2(aq) 2.07915e-03 36.881 permil + R(18O) HCO3- 1.99519e-03 -4.993 permil + R(13C) HCO3- 1.11414e-02 -3.4703 permil + R(14C) HCO3- 1.99890e-13 16.999 pmc + R(18O) CO3-2 1.99519e-03 -4.993 permil + R(13C) CO3-2 1.11254e-02 -4.9004 permil + R(14C) CO3-2 1.99317e-13 16.95 pmc + R(18O) Calcite 2.05263e-03 23.653 permil + R(13C) Calcite 1.11635e-02 -1.4965 permil + R(14C) Calcite 2.00683e-13 17.066 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.271e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7104e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.497e-05 6.478e-05 + [14C] 1.164e-15 1.161e-15 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.218 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.535e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.258 -124.257 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.075e-08 6.085e-08 -7.216 -7.216 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 5.473e-40 + H2 2.736e-40 2.741e-40 -39.563 -39.562 0.001 (0) +O(0) 1.108e-13 + O2 5.518e-14 5.527e-14 -13.258 -13.258 0.001 (0) + O[18O] 2.202e-16 2.205e-16 -15.657 -15.657 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.215 -126.214 0.001 (0) +[13C](4) 6.497e-05 + H[13C]O3- 5.240e-05 4.794e-05 -4.281 -4.319 -0.039 (0) + [13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0) + CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0) + H[13C]O2[18O]- 1.046e-07 9.566e-08 -6.981 -7.019 -0.039 (0) + H[13C][18O]O2- 1.046e-07 9.566e-08 -6.981 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-07 9.566e-08 -6.981 -7.019 -0.039 (0) + Ca[13C]O3 6.075e-08 6.085e-08 -7.216 -7.216 0.001 (0) + [13C]O[18O] 4.574e-08 4.581e-08 -7.340 -7.339 0.001 (0) + [13C]O3-2 3.116e-08 2.183e-08 -7.506 -7.661 -0.155 (0) + CaH[13C]O[18O]O+ 2.208e-09 2.025e-09 -8.656 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.208e-09 2.025e-09 -8.656 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.208e-09 2.025e-09 -8.656 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.636e-10 3.642e-10 -9.439 -9.439 0.001 (0) + H[13C][18O]O[18O]- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) + H[13C][18O]2O- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.865e-10 1.307e-10 -9.729 -9.884 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -136.965 -136.964 0.001 (0) +[14C](4) 1.164e-15 + H[14C]O3- 9.402e-16 8.602e-16 -15.027 -15.065 -0.039 (0) + [14C]O2 1.956e-16 1.960e-16 -15.709 -15.708 0.001 (0) + CaH[14C]O3+ 1.985e-17 1.821e-17 -16.702 -16.740 -0.037 (0) + H[14C][18O]O2- 1.876e-18 1.716e-18 -17.727 -17.765 -0.039 (0) + H[14C]O[18O]O- 1.876e-18 1.716e-18 -17.727 -17.765 -0.039 (0) + H[14C]O2[18O]- 1.876e-18 1.716e-18 -17.727 -17.765 -0.039 (0) + Ca[14C]O3 1.088e-18 1.090e-18 -17.963 -17.962 0.001 (0) + [14C]O[18O] 8.135e-19 8.149e-19 -18.090 -18.089 0.001 (0) + [14C]O3-2 5.583e-19 3.911e-19 -18.253 -18.408 -0.155 (0) + CaH[14C]O2[18O]+ 3.961e-20 3.634e-20 -19.402 -19.440 -0.037 (0) + CaH[14C][18O]O2+ 3.961e-20 3.634e-20 -19.402 -19.440 -0.037 (0) + CaH[14C]O[18O]O+ 3.961e-20 3.634e-20 -19.402 -19.440 -0.037 (0) + Ca[14C]O2[18O] 6.515e-21 6.525e-21 -20.186 -20.185 0.001 (0) + H[14C][18O]O[18O]- 3.743e-21 3.424e-21 -20.427 -20.465 -0.039 (0) + H[14C]O[18O]2- 3.743e-21 3.424e-21 -20.427 -20.465 -0.039 (0) + H[14C][18O]2O- 3.743e-21 3.424e-21 -20.427 -20.465 -0.039 (0) + [14C]O2[18O]-2 3.342e-21 2.341e-21 -20.476 -20.631 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.206e-16 + O[18O] 2.202e-16 2.205e-16 -15.657 -15.657 0.001 (0) + [18O]2 2.196e-19 2.200e-19 -18.658 -18.658 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.35 -126.21 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.60 -21.11 -1.50 [14C][18O]2 + [14C]H4(g) -134.10 -136.96 -2.86 [14C]H4 + [14C]O2(g) -14.24 -15.71 -1.47 [14C]O2 + [14C]O[18O](g) -16.62 -18.41 -1.79 [14C]O[18O] + [18O]2(g) -16.37 -18.66 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.77 -12.61 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.92 -7.21 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.70 -4.51 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.60 -9.91 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.40 -124.26 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.41 -39.56 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.37 -13.26 -2.89 O2 + O[18O](g) -13.07 -15.96 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 35. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.51e-02 + Calcite 1.48e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 9.11e-05 3.03e-06 6.05e-03 + CaCO[18O]2(s) 1.87e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 1.28e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 1.65e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 1.02e-06 3.39e-08 6.76e-05 + Ca[13C]O[18O]2(s) 2.09e-09 6.95e-11 1.39e-07 + Ca[13C][18O]3(s) 1.43e-12 4.76e-14 9.49e-11 + Ca[14C]O3(s) 2.90e-15 2.76e-17 1.93e-13 + Ca[14C]O2[18O](s) 1.79e-17 1.70e-19 1.19e-15 + Ca[14C]O[18O]2(s) 3.66e-20 3.49e-22 2.43e-18 + Ca[14C][18O]3(s) 2.51e-23 2.39e-25 1.67e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9914 permil + R(13C) 1.11259e-02 -4.8591 permil + R(14C) 1.94534e-13 16.544 pmc + R(18O) H2O(l) 1.99519e-03 -4.9929 permil + R(18O) OH- 1.92122e-03 -41.88 permil + R(18O) H3O+ 2.04132e-03 18.015 permil + R(18O) O2(aq) 1.99519e-03 -4.9929 permil + R(13C) CO2(aq) 1.10463e-02 -11.981 permil + R(14C) CO2(aq) 1.91758e-13 16.307 pmc + R(18O) CO2(aq) 2.07915e-03 36.881 permil + R(18O) HCO3- 1.99519e-03 -4.9929 permil + R(13C) HCO3- 1.11424e-02 -3.3852 permil + R(14C) HCO3- 1.95109e-13 16.592 pmc + R(18O) CO3-2 1.99519e-03 -4.9929 permil + R(13C) CO3-2 1.11264e-02 -4.8155 permil + R(14C) CO3-2 1.94549e-13 16.545 pmc + R(18O) Calcite 2.05263e-03 23.653 permil + R(13C) Calcite 1.11644e-02 -1.4113 permil + R(14C) Calcite 1.95883e-13 16.658 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2389e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7165e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.498e-05 6.479e-05 + [14C] 1.136e-15 1.133e-15 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.229 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.535e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.344 -124.343 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.076e-08 6.086e-08 -7.216 -7.216 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 5.210e-40 + H2 2.605e-40 2.609e-40 -39.584 -39.583 0.001 (0) +O(0) 1.223e-13 + O2 6.089e-14 6.099e-14 -13.215 -13.215 0.001 (0) + O[18O] 2.430e-16 2.434e-16 -15.614 -15.614 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.301 -126.300 0.001 (0) +[13C](4) 6.498e-05 + H[13C]O3- 5.241e-05 4.795e-05 -4.281 -4.319 -0.039 (0) + [13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0) + CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0) + H[13C][18O]O2- 1.046e-07 9.566e-08 -6.981 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-07 9.566e-08 -6.981 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.046e-07 9.566e-08 -6.981 -7.019 -0.039 (0) + Ca[13C]O3 6.076e-08 6.086e-08 -7.216 -7.216 0.001 (0) + [13C]O[18O] 4.574e-08 4.582e-08 -7.340 -7.339 0.001 (0) + [13C]O3-2 3.117e-08 2.183e-08 -7.506 -7.661 -0.155 (0) + CaH[13C][18O]O2+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.637e-10 3.643e-10 -9.439 -9.439 0.001 (0) + H[13C][18O]O[18O]- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) + H[13C][18O]2O- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.061 -137.060 0.001 (0) +[14C](4) 1.136e-15 + H[14C]O3- 9.177e-16 8.396e-16 -15.037 -15.076 -0.039 (0) + [14C]O2 1.910e-16 1.913e-16 -15.719 -15.718 0.001 (0) + CaH[14C]O3+ 1.938e-17 1.778e-17 -16.713 -16.750 -0.037 (0) + H[14C][18O]O2- 1.831e-18 1.675e-18 -17.737 -17.776 -0.039 (0) + H[14C]O[18O]O- 1.831e-18 1.675e-18 -17.737 -17.776 -0.039 (0) + H[14C]O2[18O]- 1.831e-18 1.675e-18 -17.737 -17.776 -0.039 (0) + Ca[14C]O3 1.062e-18 1.064e-18 -17.974 -17.973 0.001 (0) + [14C]O[18O] 7.941e-19 7.954e-19 -18.100 -18.099 0.001 (0) + [14C]O3-2 5.450e-19 3.818e-19 -18.264 -18.418 -0.155 (0) + CaH[14C]O2[18O]+ 3.866e-20 3.547e-20 -19.413 -19.450 -0.037 (0) + CaH[14C][18O]O2+ 3.866e-20 3.547e-20 -19.413 -19.450 -0.037 (0) + CaH[14C]O[18O]O+ 3.866e-20 3.547e-20 -19.413 -19.450 -0.037 (0) + Ca[14C]O2[18O] 6.359e-21 6.369e-21 -20.197 -20.196 0.001 (0) + H[14C]O[18O]2- 3.653e-21 3.342e-21 -20.437 -20.476 -0.039 (0) + H[14C][18O]2O- 3.653e-21 3.342e-21 -20.437 -20.476 -0.039 (0) + H[14C][18O]O[18O]- 3.653e-21 3.342e-21 -20.437 -20.476 -0.039 (0) + [14C]O2[18O]-2 3.262e-21 2.285e-21 -20.487 -20.641 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.434e-16 + O[18O] 2.430e-16 2.434e-16 -15.614 -15.614 0.001 (0) + [18O]2 2.424e-19 2.428e-19 -18.616 -18.615 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.44 -126.30 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.61 -21.12 -1.50 [14C][18O]2 + [14C]H4(g) -134.20 -137.06 -2.86 [14C]H4 + [14C]O2(g) -14.25 -15.72 -1.47 [14C]O2 + [14C]O[18O](g) -16.63 -18.42 -1.79 [14C]O[18O] + [18O]2(g) -16.32 -18.61 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.78 -12.62 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.93 -7.22 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.72 -4.52 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.61 -9.92 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.48 -124.34 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.43 -39.58 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.32 -13.21 -2.89 O2 + O[18O](g) -13.02 -15.91 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 36. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.56e-02 + Calcite 1.53e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 9.42e-05 3.03e-06 6.05e-03 + CaCO[18O]2(s) 1.93e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 1.32e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 1.71e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 1.05e-06 3.39e-08 6.76e-05 + Ca[13C]O[18O]2(s) 2.16e-09 6.95e-11 1.39e-07 + Ca[13C][18O]3(s) 1.48e-12 4.76e-14 9.49e-11 + Ca[14C]O3(s) 2.93e-15 2.63e-17 1.88e-13 + Ca[14C]O2[18O](s) 1.80e-17 1.62e-19 1.16e-15 + Ca[14C]O[18O]2(s) 3.70e-20 3.32e-22 2.38e-18 + Ca[14C][18O]3(s) 2.53e-23 2.27e-25 1.63e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9912 permil + R(13C) 1.11268e-02 -4.7781 permil + R(14C) 1.89990e-13 16.157 pmc + R(18O) H2O(l) 1.99519e-03 -4.9927 permil + R(18O) OH- 1.92122e-03 -41.88 permil + R(18O) H3O+ 2.04132e-03 18.015 permil + R(18O) O2(aq) 1.99519e-03 -4.9927 permil + R(13C) CO2(aq) 1.10472e-02 -11.9 permil + R(14C) CO2(aq) 1.87278e-13 15.927 pmc + R(18O) CO2(aq) 2.07915e-03 36.881 permil + R(18O) HCO3- 1.99519e-03 -4.9927 permil + R(13C) HCO3- 1.11433e-02 -3.3041 permil + R(14C) HCO3- 1.90551e-13 16.205 pmc + R(18O) CO3-2 1.99519e-03 -4.9927 permil + R(13C) CO3-2 1.11273e-02 -4.7344 permil + R(14C) CO3-2 1.90005e-13 16.158 pmc + R(18O) Calcite 2.05263e-03 23.654 permil + R(13C) Calcite 1.11653e-02 -1.33 permil + R(14C) Calcite 1.91307e-13 16.269 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.243e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.6621e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5808e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.498e-05 6.479e-05 + [14C] 1.110e-15 1.106e-15 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.216 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.535e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.242 -124.241 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.076e-08 6.086e-08 -7.216 -7.216 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 5.525e-40 + H2 2.763e-40 2.767e-40 -39.559 -39.558 0.001 (0) +O(0) 1.087e-13 + O2 5.413e-14 5.422e-14 -13.267 -13.266 0.001 (0) + O[18O] 2.160e-16 2.163e-16 -15.666 -15.665 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.198 -126.198 0.001 (0) +[13C](4) 6.498e-05 + H[13C]O3- 5.241e-05 4.795e-05 -4.281 -4.319 -0.039 (0) + [13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0) + CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0) + H[13C]O[18O]O- 1.046e-07 9.567e-08 -6.981 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.046e-07 9.567e-08 -6.981 -7.019 -0.039 (0) + H[13C][18O]O2- 1.046e-07 9.567e-08 -6.981 -7.019 -0.039 (0) + Ca[13C]O3 6.076e-08 6.086e-08 -7.216 -7.216 0.001 (0) + [13C]O[18O] 4.575e-08 4.582e-08 -7.340 -7.339 0.001 (0) + [13C]O3-2 3.117e-08 2.184e-08 -7.506 -7.661 -0.155 (0) + CaH[13C]O2[18O]+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.637e-10 3.643e-10 -9.439 -9.439 0.001 (0) + H[13C][18O]O[18O]- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) + H[13C][18O]2O- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -136.969 -136.968 0.001 (0) +[14C](4) 1.110e-15 + H[14C]O3- 8.963e-16 8.200e-16 -15.048 -15.086 -0.039 (0) + [14C]O2 1.865e-16 1.868e-16 -15.729 -15.729 0.001 (0) + CaH[14C]O3+ 1.893e-17 1.736e-17 -16.723 -16.760 -0.037 (0) + H[14C][18O]O2- 1.788e-18 1.636e-18 -17.748 -17.786 -0.039 (0) + H[14C]O[18O]O- 1.788e-18 1.636e-18 -17.748 -17.786 -0.039 (0) + H[14C]O2[18O]- 1.788e-18 1.636e-18 -17.748 -17.786 -0.039 (0) + Ca[14C]O3 1.038e-18 1.039e-18 -17.984 -17.983 0.001 (0) + [14C]O[18O] 7.755e-19 7.768e-19 -18.110 -18.110 0.001 (0) + [14C]O3-2 5.322e-19 3.729e-19 -18.274 -18.428 -0.155 (0) + CaH[14C]O2[18O]+ 3.776e-20 3.464e-20 -19.423 -19.460 -0.037 (0) + CaH[14C][18O]O2+ 3.776e-20 3.464e-20 -19.423 -19.460 -0.037 (0) + CaH[14C]O[18O]O+ 3.776e-20 3.464e-20 -19.423 -19.460 -0.037 (0) + Ca[14C]O2[18O] 6.210e-21 6.221e-21 -20.207 -20.206 0.001 (0) + H[14C][18O]2O- 3.568e-21 3.264e-21 -20.448 -20.486 -0.039 (0) + H[14C][18O]O[18O]- 3.568e-21 3.264e-21 -20.448 -20.486 -0.039 (0) + H[14C]O[18O]2- 3.568e-21 3.264e-21 -20.448 -20.486 -0.039 (0) + [14C]O2[18O]-2 3.186e-21 2.232e-21 -20.497 -20.651 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.164e-16 + O[18O] 2.160e-16 2.163e-16 -15.666 -15.665 0.001 (0) + [18O]2 2.155e-19 2.158e-19 -18.667 -18.666 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.34 -126.20 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.63 -21.13 -1.50 [14C][18O]2 + [14C]H4(g) -134.11 -136.97 -2.86 [14C]H4 + [14C]O2(g) -14.26 -15.73 -1.47 [14C]O2 + [14C]O[18O](g) -16.64 -18.43 -1.79 [14C]O[18O] + [18O]2(g) -16.38 -18.67 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.79 -12.63 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.94 -7.23 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.73 -4.53 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.62 -9.93 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.38 -124.24 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.41 -39.56 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.37 -13.27 -2.89 O2 + O[18O](g) -13.07 -15.97 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 37. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.61e-02 + Calcite 1.58e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 9.72e-05 3.03e-06 6.05e-03 + CaCO[18O]2(s) 1.99e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 1.36e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 1.76e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 1.09e-06 3.39e-08 6.76e-05 + Ca[13C]O[18O]2(s) 2.23e-09 6.95e-11 1.39e-07 + Ca[13C][18O]3(s) 1.52e-12 4.76e-14 9.49e-11 + Ca[14C]O3(s) 2.95e-15 2.51e-17 1.84e-13 + Ca[14C]O2[18O](s) 1.82e-17 1.55e-19 1.13e-15 + Ca[14C]O[18O]2(s) 3.73e-20 3.17e-22 2.32e-18 + Ca[14C][18O]3(s) 2.55e-23 2.17e-25 1.59e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9911 permil + R(13C) 1.11276e-02 -4.7007 permil + R(14C) 1.85653e-13 15.788 pmc + R(18O) H2O(l) 1.99519e-03 -4.9926 permil + R(18O) OH- 1.92122e-03 -41.88 permil + R(18O) H3O+ 2.04132e-03 18.015 permil + R(18O) O2(aq) 1.99519e-03 -4.9926 permil + R(13C) CO2(aq) 1.10480e-02 -11.824 permil + R(14C) CO2(aq) 1.83003e-13 15.563 pmc + R(18O) CO2(aq) 2.07915e-03 36.881 permil + R(18O) HCO3- 1.99519e-03 -4.9926 permil + R(13C) HCO3- 1.11441e-02 -3.2267 permil + R(14C) HCO3- 1.86202e-13 15.835 pmc + R(18O) CO3-2 1.99519e-03 -4.9926 permil + R(13C) CO3-2 1.11281e-02 -4.6571 permil + R(14C) CO3-2 1.85667e-13 15.79 pmc + R(18O) Calcite 2.05263e-03 23.654 permil + R(13C) Calcite 1.11662e-02 -1.2524 permil + R(14C) Calcite 1.86940e-13 15.898 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2514e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5485e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.499e-05 6.480e-05 + [14C] 1.084e-15 1.081e-15 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.218 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.535e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.260 -124.259 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.077e-08 6.087e-08 -7.216 -7.216 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 5.468e-40 + H2 2.734e-40 2.739e-40 -39.563 -39.562 0.001 (0) +O(0) 1.110e-13 + O2 5.526e-14 5.535e-14 -13.258 -13.257 0.001 (0) + O[18O] 2.205e-16 2.209e-16 -15.657 -15.656 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.216 -126.216 0.001 (0) +[13C](4) 6.499e-05 + H[13C]O3- 5.242e-05 4.796e-05 -4.281 -4.319 -0.039 (0) + [13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0) + CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0) + H[13C]O2[18O]- 1.046e-07 9.568e-08 -6.981 -7.019 -0.039 (0) + H[13C][18O]O2- 1.046e-07 9.568e-08 -6.981 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-07 9.568e-08 -6.981 -7.019 -0.039 (0) + Ca[13C]O3 6.077e-08 6.087e-08 -7.216 -7.216 0.001 (0) + [13C]O[18O] 4.575e-08 4.582e-08 -7.340 -7.339 0.001 (0) + [13C]O3-2 3.117e-08 2.184e-08 -7.506 -7.661 -0.155 (0) + CaH[13C]O[18O]O+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.208e-09 2.026e-09 -8.656 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.637e-10 3.643e-10 -9.439 -9.439 0.001 (0) + H[13C][18O]O[18O]- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) + H[13C][18O]2O- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -136.997 -136.996 0.001 (0) +[14C](4) 1.084e-15 + H[14C]O3- 8.758e-16 8.013e-16 -15.058 -15.096 -0.039 (0) + [14C]O2 1.822e-16 1.825e-16 -15.739 -15.739 0.001 (0) + CaH[14C]O3+ 1.849e-17 1.697e-17 -16.733 -16.770 -0.037 (0) + H[14C][18O]O2- 1.747e-18 1.599e-18 -17.758 -17.796 -0.039 (0) + H[14C]O[18O]O- 1.747e-18 1.599e-18 -17.758 -17.796 -0.039 (0) + H[14C]O2[18O]- 1.747e-18 1.599e-18 -17.758 -17.796 -0.039 (0) + Ca[14C]O3 1.014e-18 1.016e-18 -17.994 -17.993 0.001 (0) + [14C]O[18O] 7.578e-19 7.591e-19 -18.120 -18.120 0.001 (0) + [14C]O3-2 5.201e-19 3.644e-19 -18.284 -18.438 -0.155 (0) + CaH[14C]O2[18O]+ 3.690e-20 3.385e-20 -19.433 -19.470 -0.037 (0) + CaH[14C][18O]O2+ 3.690e-20 3.385e-20 -19.433 -19.470 -0.037 (0) + CaH[14C]O[18O]O+ 3.690e-20 3.385e-20 -19.433 -19.470 -0.037 (0) + Ca[14C]O2[18O] 6.069e-21 6.079e-21 -20.217 -20.216 0.001 (0) + H[14C][18O]O[18O]- 3.486e-21 3.190e-21 -20.458 -20.496 -0.039 (0) + H[14C]O[18O]2- 3.486e-21 3.190e-21 -20.458 -20.496 -0.039 (0) + H[14C][18O]2O- 3.486e-21 3.190e-21 -20.458 -20.496 -0.039 (0) + [14C]O2[18O]-2 3.113e-21 2.181e-21 -20.507 -20.661 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.210e-16 + O[18O] 2.205e-16 2.209e-16 -15.657 -15.656 0.001 (0) + [18O]2 2.200e-19 2.203e-19 -18.658 -18.657 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.36 -126.22 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.64 -21.14 -1.50 [14C][18O]2 + [14C]H4(g) -134.14 -137.00 -2.86 [14C]H4 + [14C]O2(g) -14.27 -15.74 -1.47 [14C]O2 + [14C]O[18O](g) -16.65 -18.44 -1.79 [14C]O[18O] + [18O]2(g) -16.37 -18.66 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.80 -12.64 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.95 -7.24 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.74 -4.54 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.63 -9.94 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.40 -124.26 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.41 -39.56 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.36 -13.26 -2.89 O2 + O[18O](g) -13.06 -15.96 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 38. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.66e-02 + Calcite 1.63e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 1.00e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 2.06e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 1.41e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 1.82e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 1.12e-06 3.39e-08 6.76e-05 + Ca[13C]O[18O]2(s) 2.30e-09 6.95e-11 1.39e-07 + Ca[13C][18O]3(s) 1.57e-12 4.76e-14 9.49e-11 + Ca[14C]O3(s) 2.97e-15 2.40e-17 1.80e-13 + Ca[14C]O2[18O](s) 1.83e-17 1.48e-19 1.11e-15 + Ca[14C]O[18O]2(s) 3.76e-20 3.03e-22 2.27e-18 + Ca[14C][18O]3(s) 2.57e-23 2.07e-25 1.55e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9909 permil + R(13C) 1.11285e-02 -4.6269 permil + R(14C) 1.81510e-13 15.436 pmc + R(18O) H2O(l) 1.99519e-03 -4.9925 permil + R(18O) OH- 1.92122e-03 -41.88 permil + R(18O) H3O+ 2.04132e-03 18.015 permil + R(18O) O2(aq) 1.99519e-03 -4.9925 permil + R(13C) CO2(aq) 1.10488e-02 -11.75 permil + R(14C) CO2(aq) 1.78919e-13 15.216 pmc + R(18O) CO2(aq) 2.07915e-03 36.881 permil + R(18O) HCO3- 1.99519e-03 -4.9925 permil + R(13C) HCO3- 1.11450e-02 -3.1527 permil + R(14C) HCO3- 1.82046e-13 15.482 pmc + R(18O) CO3-2 1.99519e-03 -4.9925 permil + R(13C) CO3-2 1.11290e-02 -4.5833 permil + R(14C) CO3-2 1.81524e-13 15.437 pmc + R(18O) Calcite 2.05263e-03 23.654 permil + R(13C) Calcite 1.11670e-02 -1.1783 permil + R(14C) Calcite 1.82768e-13 15.543 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2641e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.8842e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7469e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.499e-05 6.480e-05 + [14C] 1.060e-15 1.057e-15 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.262 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.535e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.606 -124.605 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.077e-08 6.087e-08 -7.216 -7.216 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 4.480e-40 + H2 2.240e-40 2.243e-40 -39.650 -39.649 0.001 (0) +O(0) 1.654e-13 + O2 8.236e-14 8.249e-14 -13.084 -13.084 0.001 (0) + O[18O] 3.286e-16 3.292e-16 -15.483 -15.483 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.563 -126.562 0.001 (0) +[13C](4) 6.499e-05 + H[13C]O3- 5.242e-05 4.796e-05 -4.280 -4.319 -0.039 (0) + [13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0) + CaH[13C]O3+ 1.107e-06 1.015e-06 -5.956 -5.993 -0.037 (0) + H[13C][18O]O2- 1.046e-07 9.569e-08 -6.981 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-07 9.569e-08 -6.981 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.046e-07 9.569e-08 -6.981 -7.019 -0.039 (0) + Ca[13C]O3 6.077e-08 6.087e-08 -7.216 -7.216 0.001 (0) + [13C]O[18O] 4.575e-08 4.583e-08 -7.340 -7.339 0.001 (0) + [13C]O3-2 3.117e-08 2.184e-08 -7.506 -7.661 -0.155 (0) + CaH[13C][18O]O2+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.638e-10 3.644e-10 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) + H[13C][18O]2O- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.353 -137.353 0.001 (0) +[14C](4) 1.060e-15 + H[14C]O3- 8.563e-16 7.834e-16 -15.067 -15.106 -0.039 (0) + [14C]O2 1.782e-16 1.785e-16 -15.749 -15.748 0.001 (0) + CaH[14C]O3+ 1.808e-17 1.659e-17 -16.743 -16.780 -0.037 (0) + H[14C][18O]O2- 1.708e-18 1.563e-18 -17.767 -17.806 -0.039 (0) + H[14C]O[18O]O- 1.708e-18 1.563e-18 -17.767 -17.806 -0.039 (0) + H[14C]O2[18O]- 1.708e-18 1.563e-18 -17.767 -17.806 -0.039 (0) + Ca[14C]O3 9.912e-19 9.929e-19 -18.004 -18.003 0.001 (0) + [14C]O[18O] 7.409e-19 7.421e-19 -18.130 -18.130 0.001 (0) + [14C]O3-2 5.085e-19 3.562e-19 -18.294 -18.448 -0.155 (0) + CaH[14C]O2[18O]+ 3.608e-20 3.309e-20 -19.443 -19.480 -0.037 (0) + CaH[14C][18O]O2+ 3.608e-20 3.309e-20 -19.443 -19.480 -0.037 (0) + CaH[14C]O[18O]O+ 3.608e-20 3.309e-20 -19.443 -19.480 -0.037 (0) + Ca[14C]O2[18O] 5.933e-21 5.943e-21 -20.227 -20.226 0.001 (0) + H[14C]O[18O]2- 3.409e-21 3.118e-21 -20.467 -20.506 -0.039 (0) + H[14C][18O]2O- 3.409e-21 3.118e-21 -20.467 -20.506 -0.039 (0) + H[14C][18O]O[18O]- 3.409e-21 3.118e-21 -20.467 -20.506 -0.039 (0) + [14C]O2[18O]-2 3.044e-21 2.132e-21 -20.517 -20.671 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 3.293e-16 + O[18O] 3.286e-16 3.292e-16 -15.483 -15.483 0.001 (0) + [18O]2 3.278e-19 3.284e-19 -18.484 -18.484 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.70 -126.56 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.64 -21.15 -1.50 [14C][18O]2 + [14C]H4(g) -134.49 -137.35 -2.86 [14C]H4 + [14C]O2(g) -14.28 -15.75 -1.47 [14C]O2 + [14C]O[18O](g) -16.66 -18.45 -1.79 [14C]O[18O] + [18O]2(g) -16.19 -18.48 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.81 -12.65 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.96 -7.25 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.75 -4.55 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.64 -9.95 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.75 -124.61 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.50 -39.65 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.19 -13.08 -2.89 O2 + O[18O](g) -12.89 -15.78 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 39. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.71e-02 + Calcite 1.68e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 1.03e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 2.12e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 1.45e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 1.87e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 1.15e-06 3.39e-08 6.76e-05 + Ca[13C]O[18O]2(s) 2.37e-09 6.95e-11 1.39e-07 + Ca[13C][18O]3(s) 1.62e-12 4.76e-14 9.49e-11 + Ca[14C]O3(s) 3.00e-15 2.29e-17 1.76e-13 + Ca[14C]O2[18O](s) 1.85e-17 1.41e-19 1.08e-15 + Ca[14C]O[18O]2(s) 3.79e-20 2.90e-22 2.22e-18 + Ca[14C][18O]3(s) 2.59e-23 1.98e-25 1.52e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9908 permil + R(13C) 1.11293e-02 -4.5562 permil + R(14C) 1.77548e-13 15.099 pmc + R(18O) H2O(l) 1.99519e-03 -4.9923 permil + R(18O) OH- 1.92122e-03 -41.88 permil + R(18O) H3O+ 2.04132e-03 18.016 permil + R(18O) O2(aq) 1.99519e-03 -4.9923 permil + R(13C) CO2(aq) 1.10496e-02 -11.68 permil + R(14C) CO2(aq) 1.75013e-13 14.884 pmc + R(18O) CO2(aq) 2.07916e-03 36.882 permil + R(18O) HCO3- 1.99519e-03 -4.9923 permil + R(13C) HCO3- 1.11457e-02 -3.0819 permil + R(14C) HCO3- 1.78072e-13 15.144 pmc + R(18O) CO3-2 1.99519e-03 -4.9923 permil + R(13C) CO3-2 1.11297e-02 -4.5126 permil + R(14C) CO3-2 1.77561e-13 15.1 pmc + R(18O) Calcite 2.05263e-03 23.654 permil + R(13C) Calcite 1.11678e-02 -1.1074 permil + R(14C) Calcite 1.78778e-13 15.204 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2491e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7089e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.499e-05 6.480e-05 + [14C] 1.037e-15 1.034e-15 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.272 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.535e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.691 -124.690 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.216 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 4.265e-40 + H2 2.133e-40 2.136e-40 -39.671 -39.670 0.001 (0) +O(0) 1.824e-13 + O2 9.083e-14 9.098e-14 -13.042 -13.041 0.001 (0) + O[18O] 3.624e-16 3.630e-16 -15.441 -15.440 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.648 -126.647 0.001 (0) +[13C](4) 6.499e-05 + H[13C]O3- 5.242e-05 4.796e-05 -4.280 -4.319 -0.039 (0) + [13C]O2 1.100e-05 1.102e-05 -4.958 -4.958 0.001 (0) + CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) + H[13C]O[18O]O- 1.046e-07 9.569e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.046e-07 9.569e-08 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.046e-07 9.569e-08 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.216 0.001 (0) + [13C]O[18O] 4.576e-08 4.583e-08 -7.340 -7.339 0.001 (0) + [13C]O3-2 3.118e-08 2.184e-08 -7.506 -7.661 -0.155 (0) + CaH[13C]O2[18O]+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.638e-10 3.644e-10 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.448 -137.447 0.001 (0) +[14C](4) 1.037e-15 + H[14C]O3- 8.376e-16 7.663e-16 -15.077 -15.116 -0.039 (0) + [14C]O2 1.743e-16 1.746e-16 -15.759 -15.758 0.001 (0) + CaH[14C]O3+ 1.769e-17 1.622e-17 -16.752 -16.790 -0.037 (0) + H[14C][18O]O2- 1.671e-18 1.529e-18 -17.777 -17.816 -0.039 (0) + H[14C]O[18O]O- 1.671e-18 1.529e-18 -17.777 -17.816 -0.039 (0) + H[14C]O2[18O]- 1.671e-18 1.529e-18 -17.777 -17.816 -0.039 (0) + Ca[14C]O3 9.696e-19 9.712e-19 -18.013 -18.013 0.001 (0) + [14C]O[18O] 7.247e-19 7.259e-19 -18.140 -18.139 0.001 (0) + [14C]O3-2 4.974e-19 3.484e-19 -18.303 -18.458 -0.155 (0) + CaH[14C]O2[18O]+ 3.529e-20 3.237e-20 -19.452 -19.490 -0.037 (0) + CaH[14C][18O]O2+ 3.529e-20 3.237e-20 -19.452 -19.490 -0.037 (0) + CaH[14C]O[18O]O+ 3.529e-20 3.237e-20 -19.452 -19.490 -0.037 (0) + Ca[14C]O2[18O] 5.804e-21 5.813e-21 -20.236 -20.236 0.001 (0) + H[14C][18O]2O- 3.334e-21 3.050e-21 -20.477 -20.516 -0.039 (0) + H[14C][18O]O[18O]- 3.334e-21 3.050e-21 -20.477 -20.516 -0.039 (0) + H[14C]O[18O]2- 3.334e-21 3.050e-21 -20.477 -20.516 -0.039 (0) + [14C]O2[18O]-2 2.977e-21 2.086e-21 -20.526 -20.681 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 3.632e-16 + O[18O] 3.624e-16 3.630e-16 -15.441 -15.440 0.001 (0) + [18O]2 3.616e-19 3.622e-19 -18.442 -18.441 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.79 -126.65 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.65 -21.16 -1.50 [14C][18O]2 + [14C]H4(g) -134.59 -137.45 -2.86 [14C]H4 + [14C]O2(g) -14.29 -15.76 -1.47 [14C]O2 + [14C]O[18O](g) -16.67 -18.46 -1.79 [14C]O[18O] + [18O]2(g) -16.15 -18.44 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.82 -12.66 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.97 -7.26 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.76 -4.56 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.65 -9.96 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.83 -124.69 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.52 -39.67 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.15 -13.04 -2.89 O2 + O[18O](g) -12.85 -15.74 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 40. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.76e-02 + Calcite 1.73e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 1.06e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 2.18e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 1.49e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 1.93e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 1.19e-06 3.39e-08 6.76e-05 + Ca[13C]O[18O]2(s) 2.44e-09 6.95e-11 1.39e-07 + Ca[13C][18O]3(s) 1.67e-12 4.76e-14 9.49e-11 + Ca[14C]O3(s) 3.02e-15 2.20e-17 1.72e-13 + Ca[14C]O2[18O](s) 1.86e-17 1.35e-19 1.06e-15 + Ca[14C]O[18O]2(s) 3.82e-20 2.77e-22 2.17e-18 + Ca[14C][18O]3(s) 2.61e-23 1.90e-25 1.49e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9907 permil + R(13C) 1.11300e-02 -4.4886 permil + R(14C) 1.73754e-13 14.776 pmc + R(18O) H2O(l) 1.99519e-03 -4.9922 permil + R(18O) OH- 1.92122e-03 -41.879 permil + R(18O) H3O+ 2.04133e-03 18.016 permil + R(18O) O2(aq) 1.99519e-03 -4.9922 permil + R(13C) CO2(aq) 1.10504e-02 -11.613 permil + R(14C) CO2(aq) 1.71275e-13 14.566 pmc + R(18O) CO2(aq) 2.07916e-03 36.882 permil + R(18O) HCO3- 1.99519e-03 -4.9922 permil + R(13C) HCO3- 1.11465e-02 -3.0142 permil + R(14C) HCO3- 1.74268e-13 14.82 pmc + R(18O) CO3-2 1.99519e-03 -4.9922 permil + R(13C) CO3-2 1.11305e-02 -4.445 permil + R(14C) CO3-2 1.73768e-13 14.778 pmc + R(18O) Calcite 2.05263e-03 23.654 permil + R(13C) Calcite 1.11686e-02 -1.0395 permil + R(14C) Calcite 1.74959e-13 14.879 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2723e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7322e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.500e-05 6.481e-05 + [14C] 1.015e-15 1.012e-15 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.268 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.535e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.652 -124.651 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.216 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 4.362e-40 + H2 2.181e-40 2.185e-40 -39.661 -39.661 0.001 (0) +O(0) 1.744e-13 + O2 8.684e-14 8.698e-14 -13.061 -13.061 0.001 (0) + O[18O] 3.465e-16 3.471e-16 -15.460 -15.460 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.609 -126.608 0.001 (0) +[13C](4) 6.500e-05 + H[13C]O3- 5.243e-05 4.797e-05 -4.280 -4.319 -0.039 (0) + [13C]O2 1.100e-05 1.102e-05 -4.958 -4.958 0.001 (0) + CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) + H[13C]O2[18O]- 1.046e-07 9.570e-08 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.046e-07 9.570e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-07 9.570e-08 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.216 0.001 (0) + [13C]O[18O] 4.576e-08 4.583e-08 -7.340 -7.339 0.001 (0) + [13C]O3-2 3.118e-08 2.184e-08 -7.506 -7.661 -0.155 (0) + CaH[13C]O[18O]O+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.638e-10 3.644e-10 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.418 -137.418 0.001 (0) +[14C](4) 1.015e-15 + H[14C]O3- 8.197e-16 7.499e-16 -15.086 -15.125 -0.039 (0) + [14C]O2 1.706e-16 1.708e-16 -15.768 -15.767 0.001 (0) + CaH[14C]O3+ 1.731e-17 1.588e-17 -16.762 -16.799 -0.037 (0) + H[14C][18O]O2- 1.635e-18 1.496e-18 -17.786 -17.825 -0.039 (0) + H[14C]O[18O]O- 1.635e-18 1.496e-18 -17.786 -17.825 -0.039 (0) + H[14C]O2[18O]- 1.635e-18 1.496e-18 -17.786 -17.825 -0.039 (0) + Ca[14C]O3 9.489e-19 9.504e-19 -18.023 -18.022 0.001 (0) + [14C]O[18O] 7.092e-19 7.104e-19 -18.149 -18.148 0.001 (0) + [14C]O3-2 4.868e-19 3.410e-19 -18.313 -18.467 -0.155 (0) + CaH[14C]O2[18O]+ 3.453e-20 3.168e-20 -19.462 -19.499 -0.037 (0) + CaH[14C][18O]O2+ 3.453e-20 3.168e-20 -19.462 -19.499 -0.037 (0) + CaH[14C]O[18O]O+ 3.453e-20 3.168e-20 -19.462 -19.499 -0.037 (0) + Ca[14C]O2[18O] 5.680e-21 5.689e-21 -20.246 -20.245 0.001 (0) + H[14C][18O]O[18O]- 3.263e-21 2.985e-21 -20.486 -20.525 -0.039 (0) + H[14C]O[18O]2- 3.263e-21 2.985e-21 -20.486 -20.525 -0.039 (0) + H[14C][18O]2O- 3.263e-21 2.985e-21 -20.486 -20.525 -0.039 (0) + [14C]O2[18O]-2 2.914e-21 2.041e-21 -20.536 -20.690 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 3.472e-16 + O[18O] 3.465e-16 3.471e-16 -15.460 -15.460 0.001 (0) + [18O]2 3.457e-19 3.463e-19 -18.461 -18.461 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.75 -126.61 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.66 -21.17 -1.50 [14C][18O]2 + [14C]H4(g) -134.56 -137.42 -2.86 [14C]H4 + [14C]O2(g) -14.30 -15.77 -1.47 [14C]O2 + [14C]O[18O](g) -16.68 -18.47 -1.79 [14C]O[18O] + [18O]2(g) -16.17 -18.46 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.83 -12.67 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.98 -7.27 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.76 -4.57 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.66 -9.97 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.79 -124.65 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.51 -39.66 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.17 -13.06 -2.89 O2 + O[18O](g) -12.87 -15.76 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 41. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.81e-02 + Calcite 1.77e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 1.09e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 2.24e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 1.53e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 1.98e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 1.22e-06 3.39e-08 6.76e-05 + Ca[13C]O[18O]2(s) 2.51e-09 6.95e-11 1.39e-07 + Ca[13C][18O]3(s) 1.71e-12 4.76e-14 9.49e-11 + Ca[14C]O3(s) 3.04e-15 2.10e-17 1.68e-13 + Ca[14C]O2[18O](s) 1.87e-17 1.30e-19 1.04e-15 + Ca[14C]O[18O]2(s) 3.84e-20 2.66e-22 2.13e-18 + Ca[14C][18O]3(s) 2.63e-23 1.82e-25 1.46e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9905 permil + R(13C) 1.11307e-02 -4.4238 permil + R(14C) 1.70120e-13 14.467 pmc + R(18O) H2O(l) 1.99519e-03 -4.9921 permil + R(18O) OH- 1.92122e-03 -41.879 permil + R(18O) H3O+ 2.04133e-03 18.016 permil + R(18O) O2(aq) 1.99519e-03 -4.9921 permil + R(13C) CO2(aq) 1.10511e-02 -11.549 permil + R(14C) CO2(aq) 1.67692e-13 14.261 pmc + R(18O) CO2(aq) 2.07916e-03 36.882 permil + R(18O) HCO3- 1.99519e-03 -4.9921 permil + R(13C) HCO3- 1.11472e-02 -2.9493 permil + R(14C) HCO3- 1.70623e-13 14.51 pmc + R(18O) CO3-2 1.99519e-03 -4.9921 permil + R(13C) CO3-2 1.11312e-02 -4.3802 permil + R(14C) CO3-2 1.70133e-13 14.468 pmc + R(18O) Calcite 2.05263e-03 23.654 permil + R(13C) Calcite 1.11693e-02 -0.9745 permil + R(14C) Calcite 1.71299e-13 14.568 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2695e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6609e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.500e-05 6.481e-05 + [14C] 9.935e-16 9.906e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.289 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.535e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 3 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.826 -124.825 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 3.947e-40 + H2 1.973e-40 1.977e-40 -39.705 -39.704 0.001 (0) +O(0) 2.130e-13 + O2 1.061e-13 1.063e-13 -12.974 -12.974 0.001 (0) + O[18O] 4.233e-16 4.240e-16 -15.373 -15.373 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.783 -126.782 0.001 (0) +[13C](4) 6.500e-05 + H[13C]O3- 5.243e-05 4.797e-05 -4.280 -4.319 -0.039 (0) + [13C]O2 1.100e-05 1.102e-05 -4.958 -4.958 0.001 (0) + CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) + H[13C][18O]O2- 1.046e-07 9.571e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-07 9.571e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.046e-07 9.571e-08 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.576e-08 4.584e-08 -7.339 -7.339 0.001 (0) + [13C]O3-2 3.118e-08 2.184e-08 -7.506 -7.661 -0.155 (0) + CaH[13C][18O]O2+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.209e-09 2.026e-09 -8.656 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.638e-10 3.644e-10 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.601 -137.601 0.001 (0) +[14C](4) 9.935e-16 + H[14C]O3- 8.025e-16 7.342e-16 -15.096 -15.134 -0.039 (0) + [14C]O2 1.670e-16 1.673e-16 -15.777 -15.777 0.001 (0) + CaH[14C]O3+ 1.695e-17 1.555e-17 -16.771 -16.808 -0.037 (0) + H[14C][18O]O2- 1.601e-18 1.465e-18 -17.796 -17.834 -0.039 (0) + H[14C]O[18O]O- 1.601e-18 1.465e-18 -17.796 -17.834 -0.039 (0) + H[14C]O2[18O]- 1.601e-18 1.465e-18 -17.796 -17.834 -0.039 (0) + Ca[14C]O3 9.290e-19 9.306e-19 -18.032 -18.031 0.001 (0) + [14C]O[18O] 6.944e-19 6.955e-19 -18.158 -18.158 0.001 (0) + [14C]O3-2 4.766e-19 3.339e-19 -18.322 -18.476 -0.155 (0) + CaH[14C]O2[18O]+ 3.381e-20 3.102e-20 -19.471 -19.508 -0.037 (0) + CaH[14C][18O]O2+ 3.381e-20 3.102e-20 -19.471 -19.508 -0.037 (0) + CaH[14C]O[18O]O+ 3.381e-20 3.102e-20 -19.471 -19.508 -0.037 (0) + Ca[14C]O2[18O] 5.561e-21 5.570e-21 -20.255 -20.254 0.001 (0) + H[14C]O[18O]2- 3.195e-21 2.923e-21 -20.496 -20.534 -0.039 (0) + H[14C][18O]2O- 3.195e-21 2.923e-21 -20.496 -20.534 -0.039 (0) + H[14C][18O]O[18O]- 3.195e-21 2.923e-21 -20.496 -20.534 -0.039 (0) + [14C]O2[18O]-2 2.853e-21 1.998e-21 -20.545 -20.699 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 4.241e-16 + O[18O] 4.233e-16 4.240e-16 -15.373 -15.373 0.001 (0) + [18O]2 4.223e-19 4.230e-19 -18.374 -18.374 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.92 -126.78 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.67 -21.18 -1.50 [14C][18O]2 + [14C]H4(g) -134.74 -137.60 -2.86 [14C]H4 + [14C]O2(g) -14.31 -15.78 -1.47 [14C]O2 + [14C]O[18O](g) -16.69 -18.48 -1.79 [14C]O[18O] + [18O]2(g) -16.08 -18.37 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.84 -12.68 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.98 -7.28 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.77 -4.58 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.67 -9.98 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.97 -124.83 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.55 -39.70 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.08 -12.97 -2.89 O2 + O[18O](g) -12.78 -15.67 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 42. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.86e-02 + Calcite 1.82e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 1.12e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 2.31e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 1.58e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 2.04e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 1.25e-06 3.39e-08 6.76e-05 + Ca[13C]O[18O]2(s) 2.58e-09 6.95e-11 1.39e-07 + Ca[13C][18O]3(s) 1.76e-12 4.76e-14 9.49e-11 + Ca[14C]O3(s) 3.06e-15 2.02e-17 1.65e-13 + Ca[14C]O2[18O](s) 1.88e-17 1.24e-19 1.02e-15 + Ca[14C]O[18O]2(s) 3.87e-20 2.55e-22 2.08e-18 + Ca[14C][18O]3(s) 2.65e-23 1.74e-25 1.43e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9904 permil + R(13C) 1.11314e-02 -4.3617 permil + R(14C) 1.66635e-13 14.171 pmc + R(18O) H2O(l) 1.99519e-03 -4.9919 permil + R(18O) OH- 1.92122e-03 -41.879 permil + R(18O) H3O+ 2.04133e-03 18.016 permil + R(18O) O2(aq) 1.99519e-03 -4.9919 permil + R(13C) CO2(aq) 1.10518e-02 -11.487 permil + R(14C) CO2(aq) 1.64256e-13 13.969 pmc + R(18O) CO2(aq) 2.07916e-03 36.882 permil + R(18O) HCO3- 1.99519e-03 -4.9919 permil + R(13C) HCO3- 1.11479e-02 -2.8871 permil + R(14C) HCO3- 1.67127e-13 14.213 pmc + R(18O) CO3-2 1.99519e-03 -4.9919 permil + R(13C) CO3-2 1.11319e-02 -4.318 permil + R(14C) CO3-2 1.66647e-13 14.172 pmc + R(18O) Calcite 2.05263e-03 23.654 permil + R(13C) Calcite 1.11700e-02 -0.91214 permil + R(14C) Calcite 1.67789e-13 14.269 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2738e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 4.4409e-13 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6813e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.501e-05 6.482e-05 + [14C] 9.731e-16 9.703e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.283 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.535e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 7 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.773 -124.772 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.079e-08 6.089e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 4.070e-40 + H2 2.035e-40 2.038e-40 -39.691 -39.691 0.001 (0) +O(0) 2.004e-13 + O2 9.978e-14 9.995e-14 -13.001 -13.000 0.001 (0) + O[18O] 3.982e-16 3.988e-16 -15.400 -15.399 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.729 -126.729 0.001 (0) +[13C](4) 6.501e-05 + H[13C]O3- 5.244e-05 4.797e-05 -4.280 -4.319 -0.039 (0) + [13C]O2 1.101e-05 1.102e-05 -4.958 -4.958 0.001 (0) + CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) + H[13C]O[18O]O- 1.046e-07 9.571e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.046e-07 9.571e-08 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.046e-07 9.571e-08 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.079e-08 6.089e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.576e-08 4.584e-08 -7.339 -7.339 0.001 (0) + [13C]O3-2 3.118e-08 2.185e-08 -7.506 -7.661 -0.155 (0) + CaH[13C]O2[18O]+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.638e-10 3.644e-10 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.866e-10 1.308e-10 -9.729 -9.884 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.557 -137.557 0.001 (0) +[14C](4) 9.731e-16 + H[14C]O3- 7.861e-16 7.192e-16 -15.105 -15.143 -0.039 (0) + [14C]O2 1.636e-16 1.638e-16 -15.786 -15.786 0.001 (0) + CaH[14C]O3+ 1.660e-17 1.523e-17 -16.780 -16.817 -0.037 (0) + H[14C][18O]O2- 1.568e-18 1.435e-18 -17.805 -17.843 -0.039 (0) + H[14C]O[18O]O- 1.568e-18 1.435e-18 -17.805 -17.843 -0.039 (0) + H[14C]O2[18O]- 1.568e-18 1.435e-18 -17.805 -17.843 -0.039 (0) + Ca[14C]O3 9.100e-19 9.115e-19 -18.041 -18.040 0.001 (0) + [14C]O[18O] 6.802e-19 6.813e-19 -18.167 -18.167 0.001 (0) + [14C]O3-2 4.668e-19 3.270e-19 -18.331 -18.485 -0.155 (0) + CaH[14C]O2[18O]+ 3.312e-20 3.038e-20 -19.480 -19.517 -0.037 (0) + CaH[14C][18O]O2+ 3.312e-20 3.038e-20 -19.480 -19.517 -0.037 (0) + CaH[14C]O[18O]O+ 3.312e-20 3.038e-20 -19.480 -19.517 -0.037 (0) + Ca[14C]O2[18O] 5.447e-21 5.456e-21 -20.264 -20.263 0.001 (0) + H[14C][18O]2O- 3.129e-21 2.863e-21 -20.505 -20.543 -0.039 (0) + H[14C][18O]O[18O]- 3.129e-21 2.863e-21 -20.505 -20.543 -0.039 (0) + H[14C]O[18O]2- 3.129e-21 2.863e-21 -20.505 -20.543 -0.039 (0) + [14C]O2[18O]-2 2.794e-21 1.957e-21 -20.554 -20.708 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 3.990e-16 + O[18O] 3.982e-16 3.988e-16 -15.400 -15.399 0.001 (0) + [18O]2 3.972e-19 3.979e-19 -18.401 -18.400 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.87 -126.73 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.68 -21.19 -1.50 [14C][18O]2 + [14C]H4(g) -134.70 -137.56 -2.86 [14C]H4 + [14C]O2(g) -14.32 -15.79 -1.47 [14C]O2 + [14C]O[18O](g) -16.70 -18.49 -1.79 [14C]O[18O] + [18O]2(g) -16.11 -18.40 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.85 -12.69 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.99 -7.29 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.78 -4.59 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.68 -9.99 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.91 -124.77 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.54 -39.69 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.11 -13.00 -2.89 O2 + O[18O](g) -12.81 -15.70 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 43. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.91e-02 + Calcite 1.87e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 1.15e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 2.37e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 1.62e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 2.09e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 1.29e-06 3.39e-08 6.76e-05 + Ca[13C]O[18O]2(s) 2.64e-09 6.95e-11 1.39e-07 + Ca[13C][18O]3(s) 1.81e-12 4.76e-14 9.50e-11 + Ca[14C]O3(s) 3.08e-15 1.94e-17 1.62e-13 + Ca[14C]O2[18O](s) 1.90e-17 1.19e-19 9.95e-16 + Ca[14C]O[18O]2(s) 3.89e-20 2.45e-22 2.04e-18 + Ca[14C][18O]3(s) 2.66e-23 1.67e-25 1.40e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9903 permil + R(13C) 1.11321e-02 -4.302 permil + R(14C) 1.63289e-13 13.886 pmc + R(18O) H2O(l) 1.99519e-03 -4.9918 permil + R(18O) OH- 1.92122e-03 -41.879 permil + R(18O) H3O+ 2.04133e-03 18.016 permil + R(18O) O2(aq) 1.99519e-03 -4.9918 permil + R(13C) CO2(aq) 1.10524e-02 -11.428 permil + R(14C) CO2(aq) 1.60959e-13 13.688 pmc + R(18O) CO2(aq) 2.07916e-03 36.882 permil + R(18O) HCO3- 1.99519e-03 -4.9918 permil + R(13C) HCO3- 1.11486e-02 -2.8273 permil + R(14C) HCO3- 1.63771e-13 13.927 pmc + R(18O) CO3-2 1.99519e-03 -4.9918 permil + R(13C) CO3-2 1.11326e-02 -4.2584 permil + R(14C) CO3-2 1.63302e-13 13.888 pmc + R(18O) Calcite 2.05263e-03 23.655 permil + R(13C) Calcite 1.11707e-02 -0.85228 permil + R(14C) Calcite 1.64421e-13 13.983 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2469e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5842e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.501e-05 6.482e-05 + [14C] 9.536e-16 9.508e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.288 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.534e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.819 -124.818 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.079e-08 6.089e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 3.963e-40 + H2 1.981e-40 1.985e-40 -39.703 -39.702 0.001 (0) +O(0) 2.113e-13 + O2 1.052e-13 1.054e-13 -12.978 -12.977 0.001 (0) + O[18O] 4.200e-16 4.207e-16 -15.377 -15.376 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.776 -126.775 0.001 (0) +[13C](4) 6.501e-05 + H[13C]O3- 5.244e-05 4.797e-05 -4.280 -4.319 -0.039 (0) + [13C]O2 1.101e-05 1.102e-05 -4.958 -4.958 0.001 (0) + CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) + H[13C]O2[18O]- 1.046e-07 9.572e-08 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.046e-07 9.572e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-07 9.572e-08 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.079e-08 6.089e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.577e-08 4.584e-08 -7.339 -7.339 0.001 (0) + [13C]O3-2 3.118e-08 2.185e-08 -7.506 -7.661 -0.155 (0) + CaH[13C]O[18O]O+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.639e-10 3.645e-10 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.884 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.612 -137.612 0.001 (0) +[14C](4) 9.536e-16 + H[14C]O3- 7.703e-16 7.047e-16 -15.113 -15.152 -0.039 (0) + [14C]O2 1.603e-16 1.605e-16 -15.795 -15.794 0.001 (0) + CaH[14C]O3+ 1.627e-17 1.492e-17 -16.789 -16.826 -0.037 (0) + H[14C][18O]O2- 1.537e-18 1.406e-18 -17.813 -17.852 -0.039 (0) + H[14C]O[18O]O- 1.537e-18 1.406e-18 -17.813 -17.852 -0.039 (0) + H[14C]O2[18O]- 1.537e-18 1.406e-18 -17.813 -17.852 -0.039 (0) + Ca[14C]O3 8.917e-19 8.932e-19 -18.050 -18.049 0.001 (0) + [14C]O[18O] 6.665e-19 6.676e-19 -18.176 -18.175 0.001 (0) + [14C]O3-2 4.574e-19 3.205e-19 -18.340 -18.494 -0.155 (0) + CaH[14C]O2[18O]+ 3.245e-20 2.977e-20 -19.489 -19.526 -0.037 (0) + CaH[14C][18O]O2+ 3.245e-20 2.977e-20 -19.489 -19.526 -0.037 (0) + CaH[14C]O[18O]O+ 3.245e-20 2.977e-20 -19.489 -19.526 -0.037 (0) + Ca[14C]O2[18O] 5.338e-21 5.346e-21 -20.273 -20.272 0.001 (0) + H[14C][18O]O[18O]- 3.066e-21 2.805e-21 -20.513 -20.552 -0.039 (0) + H[14C]O[18O]2- 3.066e-21 2.805e-21 -20.513 -20.552 -0.039 (0) + H[14C][18O]2O- 3.066e-21 2.805e-21 -20.513 -20.552 -0.039 (0) + [14C]O2[18O]-2 2.738e-21 1.918e-21 -20.563 -20.717 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 4.208e-16 + O[18O] 4.200e-16 4.207e-16 -15.377 -15.376 0.001 (0) + [18O]2 4.190e-19 4.197e-19 -18.378 -18.377 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.91 -126.77 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.69 -21.19 -1.50 [14C][18O]2 + [14C]H4(g) -134.75 -137.61 -2.86 [14C]H4 + [14C]O2(g) -14.33 -15.79 -1.47 [14C]O2 + [14C]O[18O](g) -16.71 -18.49 -1.79 [14C]O[18O] + [18O]2(g) -16.09 -18.38 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.85 -12.70 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.00 -7.30 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.79 -4.60 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.69 -10.00 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.96 -124.82 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.55 -39.70 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.08 -12.98 -2.89 O2 + O[18O](g) -12.78 -15.68 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 44. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.96e-02 + Calcite 1.92e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 1.18e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 2.43e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 1.66e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 2.15e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 1.32e-06 3.39e-08 6.76e-05 + Ca[13C]O[18O]2(s) 2.71e-09 6.95e-11 1.39e-07 + Ca[13C][18O]3(s) 1.86e-12 4.76e-14 9.50e-11 + Ca[14C]O3(s) 3.10e-15 1.86e-17 1.58e-13 + Ca[14C]O2[18O](s) 1.91e-17 1.15e-19 9.76e-16 + Ca[14C]O[18O]2(s) 3.92e-20 2.35e-22 2.00e-18 + Ca[14C][18O]3(s) 2.68e-23 1.61e-25 1.37e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9901 permil + R(13C) 1.11327e-02 -4.2447 permil + R(14C) 1.60075e-13 13.613 pmc + R(18O) H2O(l) 1.99519e-03 -4.9916 permil + R(18O) OH- 1.92122e-03 -41.879 permil + R(18O) H3O+ 2.04133e-03 18.016 permil + R(18O) O2(aq) 1.99519e-03 -4.9916 permil + R(13C) CO2(aq) 1.10531e-02 -11.371 permil + R(14C) CO2(aq) 1.57791e-13 13.419 pmc + R(18O) CO2(aq) 2.07916e-03 36.882 permil + R(18O) HCO3- 1.99519e-03 -4.9916 permil + R(13C) HCO3- 1.11492e-02 -2.7699 permil + R(14C) HCO3- 1.60548e-13 13.653 pmc + R(18O) CO3-2 1.99519e-03 -4.9916 permil + R(13C) CO3-2 1.11332e-02 -4.2011 permil + R(14C) CO3-2 1.60088e-13 13.614 pmc + R(18O) Calcite 2.05263e-03 23.655 permil + R(13C) Calcite 1.11713e-02 -0.79477 permil + R(14C) Calcite 1.61185e-13 13.707 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2607e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6596e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.501e-05 6.482e-05 + [14C] 9.348e-16 9.321e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.294 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.534e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.860 -124.859 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.079e-08 6.089e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 3.871e-40 + H2 1.935e-40 1.939e-40 -39.713 -39.712 0.001 (0) +O(0) 2.215e-13 + O2 1.103e-13 1.105e-13 -12.957 -12.957 0.001 (0) + O[18O] 4.401e-16 4.408e-16 -15.356 -15.356 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.816 -126.816 0.001 (0) +[13C](4) 6.501e-05 + H[13C]O3- 5.244e-05 4.798e-05 -4.280 -4.319 -0.039 (0) + [13C]O2 1.101e-05 1.102e-05 -4.958 -4.958 0.001 (0) + CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) + H[13C][18O]O2- 1.046e-07 9.572e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-07 9.572e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.046e-07 9.572e-08 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.079e-08 6.089e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.577e-08 4.585e-08 -7.339 -7.339 0.001 (0) + [13C]O3-2 3.119e-08 2.185e-08 -7.506 -7.661 -0.155 (0) + CaH[13C][18O]O2+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.209e-09 2.027e-09 -8.656 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.639e-10 3.645e-10 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.662 -137.661 0.001 (0) +[14C](4) 9.348e-16 + H[14C]O3- 7.551e-16 6.909e-16 -15.122 -15.161 -0.039 (0) + [14C]O2 1.571e-16 1.574e-16 -15.804 -15.803 0.001 (0) + CaH[14C]O3+ 1.595e-17 1.463e-17 -16.797 -16.835 -0.037 (0) + H[14C][18O]O2- 1.507e-18 1.378e-18 -17.822 -17.861 -0.039 (0) + H[14C]O[18O]O- 1.507e-18 1.378e-18 -17.822 -17.861 -0.039 (0) + H[14C]O2[18O]- 1.507e-18 1.378e-18 -17.822 -17.861 -0.039 (0) + Ca[14C]O3 8.742e-19 8.756e-19 -18.058 -18.058 0.001 (0) + [14C]O[18O] 6.534e-19 6.545e-19 -18.185 -18.184 0.001 (0) + [14C]O3-2 4.484e-19 3.142e-19 -18.348 -18.503 -0.155 (0) + CaH[14C]O2[18O]+ 3.182e-20 2.919e-20 -19.497 -19.535 -0.037 (0) + CaH[14C][18O]O2+ 3.182e-20 2.919e-20 -19.497 -19.535 -0.037 (0) + CaH[14C]O[18O]O+ 3.182e-20 2.919e-20 -19.497 -19.535 -0.037 (0) + Ca[14C]O2[18O] 5.232e-21 5.241e-21 -20.281 -20.281 0.001 (0) + H[14C]O[18O]2- 3.006e-21 2.750e-21 -20.522 -20.561 -0.039 (0) + H[14C][18O]2O- 3.006e-21 2.750e-21 -20.522 -20.561 -0.039 (0) + H[14C][18O]O[18O]- 3.006e-21 2.750e-21 -20.522 -20.561 -0.039 (0) + [14C]O2[18O]-2 2.684e-21 1.880e-21 -20.571 -20.726 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 4.410e-16 + O[18O] 4.401e-16 4.408e-16 -15.356 -15.356 0.001 (0) + [18O]2 4.390e-19 4.398e-19 -18.358 -18.357 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.96 -126.82 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.70 -21.20 -1.50 [14C][18O]2 + [14C]H4(g) -134.80 -137.66 -2.86 [14C]H4 + [14C]O2(g) -14.33 -15.80 -1.47 [14C]O2 + [14C]O[18O](g) -16.72 -18.50 -1.79 [14C]O[18O] + [18O]2(g) -16.07 -18.36 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.86 -12.71 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.01 -7.31 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.80 -4.61 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.70 -10.01 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -122.00 -124.86 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.56 -39.71 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.06 -12.96 -2.89 O2 + O[18O](g) -12.76 -15.66 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 45. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.01e-02 + Calcite 1.97e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 1.21e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 2.49e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 1.70e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 2.20e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 1.36e-06 3.39e-08 6.76e-05 + Ca[13C]O[18O]2(s) 2.78e-09 6.95e-11 1.39e-07 + Ca[13C][18O]3(s) 1.90e-12 4.76e-14 9.50e-11 + Ca[14C]O3(s) 3.12e-15 1.79e-17 1.55e-13 + Ca[14C]O2[18O](s) 1.92e-17 1.10e-19 9.57e-16 + Ca[14C]O[18O]2(s) 3.94e-20 2.26e-22 1.96e-18 + Ca[14C][18O]3(s) 2.69e-23 1.55e-25 1.34e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.99 permil + R(13C) 1.11334e-02 -4.1896 permil + R(14C) 1.56986e-13 13.35 pmc + R(18O) H2O(l) 1.99519e-03 -4.9915 permil + R(18O) OH- 1.92122e-03 -41.879 permil + R(18O) H3O+ 2.04133e-03 18.016 permil + R(18O) O2(aq) 1.99519e-03 -4.9915 permil + R(13C) CO2(aq) 1.10537e-02 -11.316 permil + R(14C) CO2(aq) 1.54745e-13 13.16 pmc + R(18O) CO2(aq) 2.07916e-03 36.882 permil + R(18O) HCO3- 1.99519e-03 -4.9915 permil + R(13C) HCO3- 1.11498e-02 -2.7148 permil + R(14C) HCO3- 1.57449e-13 13.39 pmc + R(18O) CO3-2 1.99519e-03 -4.9915 permil + R(13C) CO3-2 1.11338e-02 -4.146 permil + R(14C) CO3-2 1.56998e-13 13.351 pmc + R(18O) Calcite 2.05263e-03 23.655 permil + R(13C) Calcite 1.11719e-02 -0.73948 permil + R(14C) Calcite 1.58074e-13 13.443 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2505e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -6.6613e-13 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6526e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.502e-05 6.483e-05 + [14C] 9.168e-16 9.141e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.291 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.534e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.841 -124.840 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 3.914e-40 + H2 1.957e-40 1.960e-40 -39.708 -39.708 0.001 (0) +O(0) 2.166e-13 + O2 1.079e-13 1.081e-13 -12.967 -12.966 0.001 (0) + O[18O] 4.305e-16 4.312e-16 -15.366 -15.365 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.797 -126.796 0.001 (0) +[13C](4) 6.502e-05 + H[13C]O3- 5.244e-05 4.798e-05 -4.280 -4.319 -0.039 (0) + [13C]O2 1.101e-05 1.103e-05 -4.958 -4.958 0.001 (0) + CaH[13C]O3+ 1.107e-06 1.016e-06 -5.956 -5.993 -0.037 (0) + H[13C]O[18O]O- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.577e-08 4.585e-08 -7.339 -7.339 0.001 (0) + [13C]O3-2 3.119e-08 2.185e-08 -7.506 -7.661 -0.155 (0) + CaH[13C]O2[18O]+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.639e-10 3.645e-10 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.651 -137.650 0.001 (0) +[14C](4) 9.168e-16 + H[14C]O3- 7.406e-16 6.775e-16 -15.130 -15.169 -0.039 (0) + [14C]O2 1.541e-16 1.544e-16 -15.812 -15.811 0.001 (0) + CaH[14C]O3+ 1.564e-17 1.435e-17 -16.806 -16.843 -0.037 (0) + H[14C][18O]O2- 1.478e-18 1.352e-18 -17.830 -17.869 -0.039 (0) + H[14C]O[18O]O- 1.478e-18 1.352e-18 -17.830 -17.869 -0.039 (0) + H[14C]O2[18O]- 1.478e-18 1.352e-18 -17.830 -17.869 -0.039 (0) + Ca[14C]O3 8.573e-19 8.587e-19 -18.067 -18.066 0.001 (0) + [14C]O[18O] 6.408e-19 6.418e-19 -18.193 -18.193 0.001 (0) + [14C]O3-2 4.398e-19 3.081e-19 -18.357 -18.511 -0.155 (0) + CaH[14C]O2[18O]+ 3.120e-20 2.862e-20 -19.506 -19.543 -0.037 (0) + CaH[14C][18O]O2+ 3.120e-20 2.862e-20 -19.506 -19.543 -0.037 (0) + CaH[14C]O[18O]O+ 3.120e-20 2.862e-20 -19.506 -19.543 -0.037 (0) + Ca[14C]O2[18O] 5.131e-21 5.140e-21 -20.290 -20.289 0.001 (0) + H[14C][18O]2O- 2.948e-21 2.697e-21 -20.530 -20.569 -0.039 (0) + H[14C][18O]O[18O]- 2.948e-21 2.697e-21 -20.530 -20.569 -0.039 (0) + H[14C]O[18O]2- 2.948e-21 2.697e-21 -20.530 -20.569 -0.039 (0) + [14C]O2[18O]-2 2.632e-21 1.844e-21 -20.580 -20.734 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 4.314e-16 + O[18O] 4.305e-16 4.312e-16 -15.366 -15.365 0.001 (0) + [18O]2 4.295e-19 4.302e-19 -18.367 -18.366 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.94 -126.80 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.71 -21.21 -1.50 [14C][18O]2 + [14C]H4(g) -134.79 -137.65 -2.86 [14C]H4 + [14C]O2(g) -14.34 -15.81 -1.47 [14C]O2 + [14C]O[18O](g) -16.72 -18.51 -1.79 [14C]O[18O] + [18O]2(g) -16.08 -18.37 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.87 -12.72 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.02 -7.32 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.81 -4.62 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.71 -10.02 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.98 -124.84 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.56 -39.71 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.07 -12.97 -2.89 O2 + O[18O](g) -12.77 -15.67 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 46. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.06e-02 + Calcite 2.02e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 1.24e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 2.55e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 1.75e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 2.26e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 1.39e-06 3.39e-08 6.76e-05 + Ca[13C]O[18O]2(s) 2.85e-09 6.95e-11 1.39e-07 + Ca[13C][18O]3(s) 1.95e-12 4.76e-14 9.50e-11 + Ca[14C]O3(s) 3.13e-15 1.72e-17 1.52e-13 + Ca[14C]O2[18O](s) 1.93e-17 1.06e-19 9.39e-16 + Ca[14C]O[18O]2(s) 3.96e-20 2.17e-22 1.93e-18 + Ca[14C][18O]3(s) 2.71e-23 1.49e-25 1.32e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9898 permil + R(13C) 1.11340e-02 -4.1366 permil + R(14C) 1.54013e-13 13.098 pmc + R(18O) H2O(l) 1.99519e-03 -4.9914 permil + R(18O) OH- 1.92122e-03 -41.879 permil + R(18O) H3O+ 2.04133e-03 18.017 permil + R(18O) O2(aq) 1.99519e-03 -4.9914 permil + R(13C) CO2(aq) 1.10543e-02 -11.264 permil + R(14C) CO2(aq) 1.51815e-13 12.911 pmc + R(18O) CO2(aq) 2.07916e-03 36.883 permil + R(18O) HCO3- 1.99519e-03 -4.9914 permil + R(13C) HCO3- 1.11504e-02 -2.6617 permil + R(14C) HCO3- 1.54468e-13 13.136 pmc + R(18O) CO3-2 1.99519e-03 -4.9914 permil + R(13C) CO3-2 1.11344e-02 -4.0929 permil + R(14C) CO3-2 1.54025e-13 13.099 pmc + R(18O) Calcite 2.05263e-03 23.655 permil + R(13C) Calcite 1.11725e-02 -0.68629 permil + R(14C) Calcite 1.55080e-13 13.188 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.218e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -8.4377e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7295e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.502e-05 6.483e-05 + [14C] 8.994e-16 8.968e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.288 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.533e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.819 -124.819 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 3.962e-40 + H2 1.981e-40 1.984e-40 -39.703 -39.702 0.001 (0) +O(0) 2.114e-13 + O2 1.053e-13 1.055e-13 -12.978 -12.977 0.001 (0) + O[18O] 4.201e-16 4.208e-16 -15.377 -15.376 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.776 -126.775 0.001 (0) +[13C](4) 6.502e-05 + H[13C]O3- 5.245e-05 4.798e-05 -4.280 -4.319 -0.039 (0) + [13C]O2 1.101e-05 1.103e-05 -4.958 -4.958 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) + H[13C]O2[18O]- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-07 9.573e-08 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.577e-08 4.585e-08 -7.339 -7.339 0.001 (0) + [13C]O3-2 3.119e-08 2.185e-08 -7.506 -7.661 -0.155 (0) + CaH[13C]O[18O]O+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.639e-10 3.645e-10 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.638 -137.637 0.001 (0) +[14C](4) 8.994e-16 + H[14C]O3- 7.265e-16 6.647e-16 -15.139 -15.177 -0.039 (0) + [14C]O2 1.512e-16 1.514e-16 -15.821 -15.820 0.001 (0) + CaH[14C]O3+ 1.534e-17 1.407e-17 -16.814 -16.852 -0.037 (0) + H[14C][18O]O2- 1.450e-18 1.326e-18 -17.839 -17.877 -0.039 (0) + H[14C]O[18O]O- 1.450e-18 1.326e-18 -17.839 -17.877 -0.039 (0) + H[14C]O2[18O]- 1.450e-18 1.326e-18 -17.839 -17.877 -0.039 (0) + Ca[14C]O3 8.411e-19 8.425e-19 -18.075 -18.074 0.001 (0) + [14C]O[18O] 6.287e-19 6.297e-19 -18.202 -18.201 0.001 (0) + [14C]O3-2 4.315e-19 3.023e-19 -18.365 -18.520 -0.155 (0) + CaH[14C]O2[18O]+ 3.061e-20 2.808e-20 -19.514 -19.552 -0.037 (0) + CaH[14C][18O]O2+ 3.061e-20 2.808e-20 -19.514 -19.552 -0.037 (0) + CaH[14C]O[18O]O+ 3.061e-20 2.808e-20 -19.514 -19.552 -0.037 (0) + Ca[14C]O2[18O] 5.034e-21 5.043e-21 -20.298 -20.297 0.001 (0) + H[14C][18O]O[18O]- 2.892e-21 2.646e-21 -20.539 -20.577 -0.039 (0) + H[14C]O[18O]2- 2.892e-21 2.646e-21 -20.539 -20.577 -0.039 (0) + H[14C][18O]2O- 2.892e-21 2.646e-21 -20.539 -20.577 -0.039 (0) + [14C]O2[18O]-2 2.583e-21 1.809e-21 -20.588 -20.743 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 4.210e-16 + O[18O] 4.201e-16 4.208e-16 -15.377 -15.376 0.001 (0) + [18O]2 4.191e-19 4.198e-19 -18.378 -18.377 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.92 -126.78 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.72 -21.22 -1.50 [14C][18O]2 + [14C]H4(g) -134.78 -137.64 -2.86 [14C]H4 + [14C]O2(g) -14.35 -15.82 -1.47 [14C]O2 + [14C]O[18O](g) -16.73 -18.52 -1.79 [14C]O[18O] + [18O]2(g) -16.09 -18.38 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.88 -12.73 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.03 -7.33 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.82 -4.63 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.72 -10.03 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.96 -124.82 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.55 -39.70 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.08 -12.98 -2.89 O2 + O[18O](g) -12.78 -15.68 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 47. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.11e-02 + Calcite 2.07e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 1.27e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 2.62e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 1.79e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 2.31e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 1.42e-06 3.39e-08 6.76e-05 + Ca[13C]O[18O]2(s) 2.92e-09 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 2.00e-12 4.76e-14 9.50e-11 + Ca[14C]O3(s) 3.15e-15 1.66e-17 1.50e-13 + Ca[14C]O2[18O](s) 1.94e-17 1.02e-19 9.21e-16 + Ca[14C]O[18O]2(s) 3.98e-20 2.09e-22 1.89e-18 + Ca[14C][18O]3(s) 2.72e-23 1.43e-25 1.29e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9897 permil + R(13C) 1.11345e-02 -4.0855 permil + R(14C) 1.51151e-13 12.854 pmc + R(18O) H2O(l) 1.99519e-03 -4.9912 permil + R(18O) OH- 1.92123e-03 -41.879 permil + R(18O) H3O+ 2.04133e-03 18.017 permil + R(18O) O2(aq) 1.99519e-03 -4.9912 permil + R(13C) CO2(aq) 1.10548e-02 -11.213 permil + R(14C) CO2(aq) 1.48993e-13 12.671 pmc + R(18O) CO2(aq) 2.07916e-03 36.883 permil + R(18O) HCO3- 1.99519e-03 -4.9912 permil + R(13C) HCO3- 1.11510e-02 -2.6105 permil + R(14C) HCO3- 1.51597e-13 12.892 pmc + R(18O) CO3-2 1.99519e-03 -4.9912 permil + R(13C) CO3-2 1.11350e-02 -4.0419 permil + R(14C) CO3-2 1.51162e-13 12.855 pmc + R(18O) Calcite 2.05263e-03 23.655 permil + R(13C) Calcite 1.11731e-02 -0.63507 permil + R(14C) Calcite 1.52198e-13 12.943 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2284e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6561e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.503e-05 6.484e-05 + [14C] 8.827e-16 8.801e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.283 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.533e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.772 -124.771 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 4.071e-40 + H2 2.036e-40 2.039e-40 -39.691 -39.691 0.001 (0) +O(0) 2.002e-13 + O2 9.969e-14 9.986e-14 -13.001 -13.001 0.001 (0) + O[18O] 3.978e-16 3.985e-16 -15.400 -15.400 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.728 -126.728 0.001 (0) +[13C](4) 6.503e-05 + H[13C]O3- 5.245e-05 4.798e-05 -4.280 -4.319 -0.039 (0) + [13C]O2 1.101e-05 1.103e-05 -4.958 -4.958 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) + H[13C][18O]O2- 1.046e-07 9.574e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-07 9.574e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.046e-07 9.574e-08 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.578e-08 4.585e-08 -7.339 -7.339 0.001 (0) + [13C]O3-2 3.119e-08 2.185e-08 -7.506 -7.661 -0.155 (0) + CaH[13C][18O]O2+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.639e-10 3.645e-10 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.599 -137.598 0.001 (0) +[14C](4) 8.827e-16 + H[14C]O3- 7.130e-16 6.523e-16 -15.147 -15.186 -0.039 (0) + [14C]O2 1.484e-16 1.486e-16 -15.829 -15.828 0.001 (0) + CaH[14C]O3+ 1.506e-17 1.381e-17 -16.822 -16.860 -0.037 (0) + H[14C][18O]O2- 1.423e-18 1.302e-18 -17.847 -17.886 -0.039 (0) + H[14C]O[18O]O- 1.423e-18 1.302e-18 -17.847 -17.886 -0.039 (0) + H[14C]O2[18O]- 1.423e-18 1.302e-18 -17.847 -17.886 -0.039 (0) + Ca[14C]O3 8.254e-19 8.268e-19 -18.083 -18.083 0.001 (0) + [14C]O[18O] 6.170e-19 6.180e-19 -18.210 -18.209 0.001 (0) + [14C]O3-2 4.234e-19 2.966e-19 -18.373 -18.528 -0.155 (0) + CaH[14C]O2[18O]+ 3.004e-20 2.756e-20 -19.522 -19.560 -0.037 (0) + CaH[14C][18O]O2+ 3.004e-20 2.756e-20 -19.522 -19.560 -0.037 (0) + CaH[14C]O[18O]O+ 3.004e-20 2.756e-20 -19.522 -19.560 -0.037 (0) + Ca[14C]O2[18O] 4.941e-21 4.949e-21 -20.306 -20.305 0.001 (0) + H[14C]O[18O]2- 2.838e-21 2.597e-21 -20.547 -20.586 -0.039 (0) + H[14C][18O]2O- 2.838e-21 2.597e-21 -20.547 -20.586 -0.039 (0) + H[14C][18O]O[18O]- 2.838e-21 2.597e-21 -20.547 -20.586 -0.039 (0) + [14C]O2[18O]-2 2.535e-21 1.776e-21 -20.596 -20.751 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 3.986e-16 + O[18O] 3.978e-16 3.985e-16 -15.400 -15.400 0.001 (0) + [18O]2 3.969e-19 3.975e-19 -18.401 -18.401 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.87 -126.73 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.72 -21.23 -1.50 [14C][18O]2 + [14C]H4(g) -134.74 -137.60 -2.86 [14C]H4 + [14C]O2(g) -14.36 -15.83 -1.47 [14C]O2 + [14C]O[18O](g) -16.74 -18.53 -1.79 [14C]O[18O] + [18O]2(g) -16.11 -18.40 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.89 -12.73 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.04 -7.33 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.83 -4.63 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.72 -10.03 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.91 -124.77 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.54 -39.69 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.11 -13.00 -2.89 O2 + O[18O](g) -12.81 -15.70 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 48. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.16e-02 + Calcite 2.12e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 1.30e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 2.68e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 1.83e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 2.37e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 1.46e-06 3.39e-08 6.76e-05 + Ca[13C]O[18O]2(s) 2.99e-09 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 2.05e-12 4.76e-14 9.50e-11 + Ca[14C]O3(s) 3.17e-15 1.60e-17 1.47e-13 + Ca[14C]O2[18O](s) 1.95e-17 9.83e-20 9.04e-16 + Ca[14C]O[18O]2(s) 4.00e-20 2.02e-22 1.86e-18 + Ca[14C][18O]3(s) 2.74e-23 1.38e-25 1.27e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-03 -4.9896 permil + R(13C) 1.11351e-02 -4.0364 permil + R(14C) 1.48393e-13 12.62 pmc + R(18O) H2O(l) 1.99519e-03 -4.9911 permil + R(18O) OH- 1.92123e-03 -41.878 permil + R(18O) H3O+ 2.04133e-03 18.017 permil + R(18O) O2(aq) 1.99519e-03 -4.9911 permil + R(13C) CO2(aq) 1.10554e-02 -11.164 permil + R(14C) CO2(aq) 1.46275e-13 12.44 pmc + R(18O) CO2(aq) 2.07916e-03 36.883 permil + R(18O) HCO3- 1.99519e-03 -4.9911 permil + R(13C) HCO3- 1.11516e-02 -2.5613 permil + R(14C) HCO3- 1.48831e-13 12.657 pmc + R(18O) CO3-2 1.99519e-03 -4.9911 permil + R(13C) CO3-2 1.11356e-02 -3.9927 permil + R(14C) CO3-2 1.48404e-13 12.621 pmc + R(18O) Calcite 2.05263e-03 23.655 permil + R(13C) Calcite 1.11737e-02 -0.58571 permil + R(14C) Calcite 1.49421e-13 12.707 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2823e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7454e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.503e-05 6.484e-05 + [14C] 8.666e-16 8.641e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.282 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.533e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.769 -124.769 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 4.078e-40 + H2 2.039e-40 2.042e-40 -39.691 -39.690 0.001 (0) +O(0) 1.995e-13 + O2 9.937e-14 9.954e-14 -13.003 -13.002 0.001 (0) + O[18O] 3.965e-16 3.972e-16 -15.402 -15.401 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.726 -126.725 0.001 (0) +[13C](4) 6.503e-05 + H[13C]O3- 5.245e-05 4.799e-05 -4.280 -4.319 -0.039 (0) + [13C]O2 1.101e-05 1.103e-05 -4.958 -4.958 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) + H[13C]O[18O]O- 1.047e-07 9.574e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.574e-08 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-07 9.574e-08 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.578e-08 4.585e-08 -7.339 -7.339 0.001 (0) + [13C]O3-2 3.119e-08 2.185e-08 -7.506 -7.661 -0.155 (0) + CaH[13C]O2[18O]+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.640e-10 3.646e-10 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.604 -137.603 0.001 (0) +[14C](4) 8.666e-16 + H[14C]O3- 7.000e-16 6.404e-16 -15.155 -15.194 -0.039 (0) + [14C]O2 1.457e-16 1.459e-16 -15.837 -15.836 0.001 (0) + CaH[14C]O3+ 1.478e-17 1.356e-17 -16.830 -16.868 -0.037 (0) + H[14C][18O]O2- 1.397e-18 1.278e-18 -17.855 -17.894 -0.039 (0) + H[14C]O[18O]O- 1.397e-18 1.278e-18 -17.855 -17.894 -0.039 (0) + H[14C]O2[18O]- 1.397e-18 1.278e-18 -17.855 -17.894 -0.039 (0) + Ca[14C]O3 8.104e-19 8.117e-19 -18.091 -18.091 0.001 (0) + [14C]O[18O] 6.057e-19 6.067e-19 -18.218 -18.217 0.001 (0) + [14C]O3-2 4.157e-19 2.912e-19 -18.381 -18.536 -0.155 (0) + CaH[14C]O2[18O]+ 2.949e-20 2.706e-20 -19.530 -19.568 -0.037 (0) + CaH[14C][18O]O2+ 2.949e-20 2.706e-20 -19.530 -19.568 -0.037 (0) + CaH[14C]O[18O]O+ 2.949e-20 2.706e-20 -19.530 -19.568 -0.037 (0) + Ca[14C]O2[18O] 4.851e-21 4.859e-21 -20.314 -20.313 0.001 (0) + H[14C][18O]2O- 2.787e-21 2.549e-21 -20.555 -20.594 -0.039 (0) + H[14C][18O]O[18O]- 2.787e-21 2.549e-21 -20.555 -20.594 -0.039 (0) + H[14C]O[18O]2- 2.787e-21 2.549e-21 -20.555 -20.594 -0.039 (0) + [14C]O2[18O]-2 2.488e-21 1.743e-21 -20.604 -20.759 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 3.973e-16 + O[18O] 3.965e-16 3.972e-16 -15.402 -15.401 0.001 (0) + [18O]2 3.956e-19 3.962e-19 -18.403 -18.402 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.86 -126.72 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.73 -21.24 -1.50 [14C][18O]2 + [14C]H4(g) -134.74 -137.60 -2.86 [14C]H4 + [14C]O2(g) -14.37 -15.84 -1.47 [14C]O2 + [14C]O[18O](g) -16.75 -18.54 -1.79 [14C]O[18O] + [18O]2(g) -16.11 -18.40 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.90 -12.74 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.04 -7.34 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.83 -4.64 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.73 -10.04 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.91 -124.77 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.54 -39.69 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.11 -13.00 -2.89 O2 + O[18O](g) -12.81 -15.70 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 49. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.21e-02 + Calcite 2.17e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 1.33e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 2.74e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 1.87e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 2.42e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 1.49e-06 3.39e-08 6.76e-05 + Ca[13C]O[18O]2(s) 3.06e-09 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 2.09e-12 4.76e-14 9.50e-11 + Ca[14C]O3(s) 3.18e-15 1.54e-17 1.44e-13 + Ca[14C]O2[18O](s) 1.96e-17 9.48e-20 8.88e-16 + Ca[14C]O[18O]2(s) 4.02e-20 1.95e-22 1.82e-18 + Ca[14C][18O]3(s) 2.75e-23 1.33e-25 1.25e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9894 permil + R(13C) 1.11356e-02 -3.9889 permil + R(14C) 1.45734e-13 12.394 pmc + R(18O) H2O(l) 1.99519e-03 -4.9909 permil + R(18O) OH- 1.92123e-03 -41.878 permil + R(18O) H3O+ 2.04133e-03 18.017 permil + R(18O) O2(aq) 1.99519e-03 -4.9909 permil + R(13C) CO2(aq) 1.10559e-02 -11.117 permil + R(14C) CO2(aq) 1.43654e-13 12.217 pmc + R(18O) CO2(aq) 2.07916e-03 36.883 permil + R(18O) HCO3- 1.99519e-03 -4.9909 permil + R(13C) HCO3- 1.11521e-02 -2.5138 permil + R(14C) HCO3- 1.46164e-13 12.43 pmc + R(18O) CO3-2 1.99519e-03 -4.9909 permil + R(13C) CO3-2 1.11361e-02 -3.9453 permil + R(14C) CO3-2 1.45745e-13 12.394 pmc + R(18O) Calcite 2.05263e-03 23.655 permil + R(13C) Calcite 1.11742e-02 -0.53813 permil + R(14C) Calcite 1.46744e-13 12.479 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2505e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7115e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.503e-05 6.484e-05 + [14C] 8.511e-16 8.486e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.273 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.533e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.700 -124.699 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 4.245e-40 + H2 2.122e-40 2.126e-40 -39.673 -39.672 0.001 (0) +O(0) 1.842e-13 + O2 9.172e-14 9.187e-14 -13.038 -13.037 0.001 (0) + O[18O] 3.660e-16 3.666e-16 -15.437 -15.436 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.656 -126.655 0.001 (0) +[13C](4) 6.503e-05 + H[13C]O3- 5.245e-05 4.799e-05 -4.280 -4.319 -0.039 (0) + [13C]O2 1.101e-05 1.103e-05 -4.958 -4.958 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) + H[13C]O2[18O]- 1.047e-07 9.575e-08 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-07 9.575e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.575e-08 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.578e-08 4.586e-08 -7.339 -7.339 0.001 (0) + [13C]O3-2 3.119e-08 2.185e-08 -7.506 -7.660 -0.155 (0) + CaH[13C]O[18O]O+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.640e-10 3.646e-10 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.542 -137.542 0.001 (0) +[14C](4) 8.511e-16 + H[14C]O3- 6.875e-16 6.290e-16 -15.163 -15.201 -0.039 (0) + [14C]O2 1.431e-16 1.433e-16 -15.845 -15.844 0.001 (0) + CaH[14C]O3+ 1.452e-17 1.332e-17 -16.838 -16.876 -0.037 (0) + H[14C][18O]O2- 1.372e-18 1.255e-18 -17.863 -17.901 -0.039 (0) + H[14C]O[18O]O- 1.372e-18 1.255e-18 -17.863 -17.901 -0.039 (0) + H[14C]O2[18O]- 1.372e-18 1.255e-18 -17.863 -17.901 -0.039 (0) + Ca[14C]O3 7.959e-19 7.972e-19 -18.099 -18.098 0.001 (0) + [14C]O[18O] 5.949e-19 5.958e-19 -18.226 -18.225 0.001 (0) + [14C]O3-2 4.083e-19 2.860e-19 -18.389 -18.544 -0.155 (0) + CaH[14C]O2[18O]+ 2.897e-20 2.657e-20 -19.538 -19.576 -0.037 (0) + CaH[14C][18O]O2+ 2.897e-20 2.657e-20 -19.538 -19.576 -0.037 (0) + CaH[14C]O[18O]O+ 2.897e-20 2.657e-20 -19.538 -19.576 -0.037 (0) + Ca[14C]O2[18O] 4.764e-21 4.772e-21 -20.322 -20.321 0.001 (0) + H[14C][18O]O[18O]- 2.737e-21 2.504e-21 -20.563 -20.601 -0.039 (0) + H[14C]O[18O]2- 2.737e-21 2.504e-21 -20.563 -20.601 -0.039 (0) + H[14C][18O]2O- 2.737e-21 2.504e-21 -20.563 -20.601 -0.039 (0) + [14C]O2[18O]-2 2.444e-21 1.712e-21 -20.612 -20.767 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 3.667e-16 + O[18O] 3.660e-16 3.666e-16 -15.437 -15.436 0.001 (0) + [18O]2 3.651e-19 3.657e-19 -18.438 -18.437 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.80 -126.66 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.74 -21.24 -1.50 [14C][18O]2 + [14C]H4(g) -134.68 -137.54 -2.86 [14C]H4 + [14C]O2(g) -14.38 -15.84 -1.47 [14C]O2 + [14C]O[18O](g) -16.76 -18.54 -1.79 [14C]O[18O] + [18O]2(g) -16.15 -18.44 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.90 -12.75 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.05 -7.35 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.84 -4.65 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.74 -10.05 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.84 -124.70 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.52 -39.67 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.14 -13.04 -2.89 O2 + O[18O](g) -12.84 -15.74 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 50. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.26e-02 + Calcite 2.22e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 1.37e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 2.80e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 1.92e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 2.48e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 1.53e-06 3.39e-08 6.76e-05 + Ca[13C]O[18O]2(s) 3.13e-09 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 2.14e-12 4.76e-14 9.50e-11 + Ca[14C]O3(s) 3.20e-15 1.48e-17 1.42e-13 + Ca[14C]O2[18O](s) 1.97e-17 9.14e-20 8.73e-16 + Ca[14C]O[18O]2(s) 4.04e-20 1.88e-22 1.79e-18 + Ca[14C][18O]3(s) 2.76e-23 1.28e-25 1.23e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9893 permil + R(13C) 1.11361e-02 -3.9432 permil + R(14C) 1.43168e-13 12.175 pmc + R(18O) H2O(l) 1.99519e-03 -4.9908 permil + R(18O) OH- 1.92123e-03 -41.878 permil + R(18O) H3O+ 2.04133e-03 18.017 permil + R(18O) O2(aq) 1.99519e-03 -4.9908 permil + R(13C) CO2(aq) 1.10564e-02 -11.072 permil + R(14C) CO2(aq) 1.41125e-13 12.002 pmc + R(18O) CO2(aq) 2.07916e-03 36.883 permil + R(18O) HCO3- 1.99519e-03 -4.9908 permil + R(13C) HCO3- 1.11526e-02 -2.468 permil + R(14C) HCO3- 1.43591e-13 12.211 pmc + R(18O) CO3-2 1.99519e-03 -4.9908 permil + R(13C) CO3-2 1.11366e-02 -3.8995 permil + R(14C) CO3-2 1.43179e-13 12.176 pmc + R(18O) Calcite 2.05263e-03 23.656 permil + R(13C) Calcite 1.11747e-02 -0.49222 permil + R(14C) Calcite 1.44161e-13 12.26 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2308e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6074e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.503e-05 6.484e-05 + [14C] 8.361e-16 8.337e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.290 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.532e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.834 -124.834 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 3.928e-40 + H2 1.964e-40 1.967e-40 -39.707 -39.706 0.001 (0) +O(0) 2.151e-13 + O2 1.071e-13 1.073e-13 -12.970 -12.969 0.001 (0) + O[18O] 4.274e-16 4.281e-16 -15.369 -15.368 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.791 -126.790 0.001 (0) +[13C](4) 6.503e-05 + H[13C]O3- 5.246e-05 4.799e-05 -4.280 -4.319 -0.039 (0) + [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) + H[13C][18O]O2- 1.047e-07 9.575e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.575e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.575e-08 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.578e-08 4.586e-08 -7.339 -7.339 0.001 (0) + [13C]O3-2 3.120e-08 2.185e-08 -7.506 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.640e-10 3.646e-10 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.685 -137.684 0.001 (0) +[14C](4) 8.361e-16 + H[14C]O3- 6.754e-16 6.179e-16 -15.170 -15.209 -0.039 (0) + [14C]O2 1.405e-16 1.408e-16 -15.852 -15.852 0.001 (0) + CaH[14C]O3+ 1.426e-17 1.308e-17 -16.846 -16.883 -0.037 (0) + H[14C][18O]O2- 1.348e-18 1.233e-18 -17.870 -17.909 -0.039 (0) + H[14C]O[18O]O- 1.348e-18 1.233e-18 -17.870 -17.909 -0.039 (0) + H[14C]O2[18O]- 1.348e-18 1.233e-18 -17.870 -17.909 -0.039 (0) + Ca[14C]O3 7.818e-19 7.831e-19 -18.107 -18.106 0.001 (0) + [14C]O[18O] 5.844e-19 5.853e-19 -18.233 -18.233 0.001 (0) + [14C]O3-2 4.011e-19 2.810e-19 -18.397 -18.551 -0.155 (0) + CaH[14C]O2[18O]+ 2.846e-20 2.610e-20 -19.546 -19.583 -0.037 (0) + CaH[14C][18O]O2+ 2.846e-20 2.610e-20 -19.546 -19.583 -0.037 (0) + CaH[14C]O[18O]O+ 2.846e-20 2.610e-20 -19.546 -19.583 -0.037 (0) + Ca[14C]O2[18O] 4.680e-21 4.688e-21 -20.330 -20.329 0.001 (0) + H[14C]O[18O]2- 2.689e-21 2.460e-21 -20.570 -20.609 -0.039 (0) + H[14C][18O]2O- 2.689e-21 2.460e-21 -20.570 -20.609 -0.039 (0) + H[14C][18O]O[18O]- 2.689e-21 2.460e-21 -20.570 -20.609 -0.039 (0) + [14C]O2[18O]-2 2.401e-21 1.682e-21 -20.620 -20.774 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 4.282e-16 + O[18O] 4.274e-16 4.281e-16 -15.369 -15.368 0.001 (0) + [18O]2 4.264e-19 4.271e-19 -18.370 -18.370 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.93 -126.79 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.75 -21.25 -1.50 [14C][18O]2 + [14C]H4(g) -134.82 -137.68 -2.86 [14C]H4 + [14C]O2(g) -14.38 -15.85 -1.47 [14C]O2 + [14C]O[18O](g) -16.76 -18.55 -1.79 [14C]O[18O] + [18O]2(g) -16.08 -18.37 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.91 -12.76 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.06 -7.36 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.85 -4.66 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.75 -10.06 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.97 -124.83 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.56 -39.71 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.08 -12.97 -2.89 O2 + O[18O](g) -12.78 -15.67 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 51. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.31e-02 + Calcite 2.27e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 1.40e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 2.86e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 1.96e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 2.53e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 1.56e-06 3.39e-08 6.76e-05 + Ca[13C]O[18O]2(s) 3.20e-09 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 2.19e-12 4.76e-14 9.50e-11 + Ca[14C]O3(s) 3.21e-15 1.43e-17 1.39e-13 + Ca[14C]O2[18O](s) 1.98e-17 8.83e-20 8.57e-16 + Ca[14C]O[18O]2(s) 4.06e-20 1.81e-22 1.76e-18 + Ca[14C][18O]3(s) 2.78e-23 1.24e-25 1.20e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9891 permil + R(13C) 1.11366e-02 -3.899 permil + R(14C) 1.40692e-13 11.965 pmc + R(18O) H2O(l) 1.99519e-03 -4.9907 permil + R(18O) OH- 1.92123e-03 -41.878 permil + R(18O) H3O+ 2.04133e-03 18.017 permil + R(18O) O2(aq) 1.99519e-03 -4.9907 permil + R(13C) CO2(aq) 1.10569e-02 -11.028 permil + R(14C) CO2(aq) 1.38684e-13 11.794 pmc + R(18O) CO2(aq) 2.07916e-03 36.883 permil + R(18O) HCO3- 1.99519e-03 -4.9907 permil + R(13C) HCO3- 1.11531e-02 -2.4237 permil + R(14C) HCO3- 1.41107e-13 12 pmc + R(18O) CO3-2 1.99519e-03 -4.9907 permil + R(13C) CO3-2 1.11371e-02 -3.8554 permil + R(14C) CO3-2 1.40703e-13 11.966 pmc + R(18O) Calcite 2.05263e-03 23.656 permil + R(13C) Calcite 1.11752e-02 -0.44789 permil + R(14C) Calcite 1.41667e-13 12.048 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2582e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7045e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.504e-05 6.485e-05 + [14C] 8.216e-16 8.192e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.285 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.532e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.790 -124.789 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 4.029e-40 + H2 2.015e-40 2.018e-40 -39.696 -39.695 0.001 (0) +O(0) 2.044e-13 + O2 1.018e-13 1.020e-13 -12.992 -12.992 0.001 (0) + O[18O] 4.062e-16 4.068e-16 -15.391 -15.391 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.746 -126.746 0.001 (0) +[13C](4) 6.504e-05 + H[13C]O3- 5.246e-05 4.799e-05 -4.280 -4.319 -0.039 (0) + [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) + H[13C]O[18O]O- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.579e-08 4.586e-08 -7.339 -7.339 0.001 (0) + [13C]O3-2 3.120e-08 2.186e-08 -7.506 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.210e-09 2.027e-09 -8.656 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.640e-10 3.646e-10 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.648 -137.647 0.001 (0) +[14C](4) 8.216e-16 + H[14C]O3- 6.637e-16 6.072e-16 -15.178 -15.217 -0.039 (0) + [14C]O2 1.381e-16 1.383e-16 -15.860 -15.859 0.001 (0) + CaH[14C]O3+ 1.402e-17 1.286e-17 -16.853 -16.891 -0.037 (0) + H[14C][18O]O2- 1.324e-18 1.211e-18 -17.878 -17.917 -0.039 (0) + H[14C]O[18O]O- 1.324e-18 1.211e-18 -17.878 -17.917 -0.039 (0) + H[14C]O2[18O]- 1.324e-18 1.211e-18 -17.878 -17.917 -0.039 (0) + Ca[14C]O3 7.683e-19 7.696e-19 -18.114 -18.114 0.001 (0) + [14C]O[18O] 5.743e-19 5.752e-19 -18.241 -18.240 0.001 (0) + [14C]O3-2 3.941e-19 2.761e-19 -18.404 -18.559 -0.155 (0) + CaH[14C]O2[18O]+ 2.796e-20 2.565e-20 -19.553 -19.591 -0.037 (0) + CaH[14C][18O]O2+ 2.796e-20 2.565e-20 -19.553 -19.591 -0.037 (0) + CaH[14C]O[18O]O+ 2.796e-20 2.565e-20 -19.553 -19.591 -0.037 (0) + Ca[14C]O2[18O] 4.599e-21 4.606e-21 -20.337 -20.337 0.001 (0) + H[14C][18O]2O- 2.642e-21 2.417e-21 -20.578 -20.617 -0.039 (0) + H[14C][18O]O[18O]- 2.642e-21 2.417e-21 -20.578 -20.617 -0.039 (0) + H[14C]O[18O]2- 2.642e-21 2.417e-21 -20.578 -20.617 -0.039 (0) + [14C]O2[18O]-2 2.359e-21 1.653e-21 -20.627 -20.782 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 4.070e-16 + O[18O] 4.062e-16 4.068e-16 -15.391 -15.391 0.001 (0) + [18O]2 4.052e-19 4.058e-19 -18.392 -18.392 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.89 -126.75 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.76 -21.26 -1.50 [14C][18O]2 + [14C]H4(g) -134.79 -137.65 -2.86 [14C]H4 + [14C]O2(g) -14.39 -15.86 -1.47 [14C]O2 + [14C]O[18O](g) -16.77 -18.56 -1.79 [14C]O[18O] + [18O]2(g) -16.10 -18.39 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.92 -12.76 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.07 -7.36 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.86 -4.66 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.75 -10.06 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.93 -124.79 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.55 -39.70 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.10 -12.99 -2.89 O2 + O[18O](g) -12.80 -15.69 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 52. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.36e-02 + Calcite 2.32e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 1.43e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 2.93e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 2.00e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 2.59e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 1.59e-06 3.39e-08 6.76e-05 + Ca[13C]O[18O]2(s) 3.27e-09 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 2.24e-12 4.76e-14 9.50e-11 + Ca[14C]O3(s) 3.22e-15 1.38e-17 1.37e-13 + Ca[14C]O2[18O](s) 1.99e-17 8.53e-20 8.43e-16 + Ca[14C]O[18O]2(s) 4.08e-20 1.75e-22 1.73e-18 + Ca[14C][18O]3(s) 2.79e-23 1.20e-25 1.18e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.989 permil + R(13C) 1.11371e-02 -3.8563 permil + R(14C) 1.38299e-13 11.761 pmc + R(18O) H2O(l) 1.99519e-03 -4.9905 permil + R(18O) OH- 1.92123e-03 -41.878 permil + R(18O) H3O+ 2.04133e-03 18.017 permil + R(18O) O2(aq) 1.99519e-03 -4.9905 permil + R(13C) CO2(aq) 1.10574e-02 -10.985 permil + R(14C) CO2(aq) 1.36326e-13 11.593 pmc + R(18O) CO2(aq) 2.07916e-03 36.883 permil + R(18O) HCO3- 1.99519e-03 -4.9905 permil + R(13C) HCO3- 1.11536e-02 -2.381 permil + R(14C) HCO3- 1.38708e-13 11.796 pmc + R(18O) CO3-2 1.99519e-03 -4.9905 permil + R(13C) CO3-2 1.11376e-02 -3.8127 permil + R(14C) CO3-2 1.38310e-13 11.762 pmc + R(18O) Calcite 2.05263e-03 23.656 permil + R(13C) Calcite 1.11757e-02 -0.40507 permil + R(14C) Calcite 1.39258e-13 11.843 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2997e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.525e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.504e-05 6.485e-05 + [14C] 8.077e-16 8.053e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.283 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.532e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.773 -124.772 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 4.070e-40 + H2 2.035e-40 2.038e-40 -39.691 -39.691 0.001 (0) +O(0) 2.004e-13 + O2 9.978e-14 9.994e-14 -13.001 -13.000 0.001 (0) + O[18O] 3.982e-16 3.988e-16 -15.400 -15.399 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.729 -126.728 0.001 (0) +[13C](4) 6.504e-05 + H[13C]O3- 5.246e-05 4.800e-05 -4.280 -4.319 -0.039 (0) + [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) + H[13C]O2[18O]- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.579e-08 4.586e-08 -7.339 -7.339 0.001 (0) + [13C]O3-2 3.120e-08 2.186e-08 -7.506 -7.660 -0.155 (0) + CaH[13C]O[18O]O+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.640e-10 3.646e-10 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.638 -137.638 0.001 (0) +[14C](4) 8.077e-16 + H[14C]O3- 6.524e-16 5.969e-16 -15.185 -15.224 -0.039 (0) + [14C]O2 1.358e-16 1.360e-16 -15.867 -15.867 0.001 (0) + CaH[14C]O3+ 1.378e-17 1.264e-17 -16.861 -16.898 -0.037 (0) + H[14C][18O]O2- 1.302e-18 1.191e-18 -17.885 -17.924 -0.039 (0) + H[14C]O[18O]O- 1.302e-18 1.191e-18 -17.885 -17.924 -0.039 (0) + H[14C]O2[18O]- 1.302e-18 1.191e-18 -17.885 -17.924 -0.039 (0) + Ca[14C]O3 7.553e-19 7.565e-19 -18.122 -18.121 0.001 (0) + [14C]O[18O] 5.645e-19 5.654e-19 -18.248 -18.248 0.001 (0) + [14C]O3-2 3.874e-19 2.714e-19 -18.412 -18.566 -0.155 (0) + CaH[14C]O2[18O]+ 2.749e-20 2.522e-20 -19.561 -19.598 -0.037 (0) + CaH[14C][18O]O2+ 2.749e-20 2.522e-20 -19.561 -19.598 -0.037 (0) + CaH[14C]O[18O]O+ 2.749e-20 2.522e-20 -19.561 -19.598 -0.037 (0) + Ca[14C]O2[18O] 4.521e-21 4.528e-21 -20.345 -20.344 0.001 (0) + H[14C][18O]O[18O]- 2.597e-21 2.376e-21 -20.586 -20.624 -0.039 (0) + H[14C]O[18O]2- 2.597e-21 2.376e-21 -20.586 -20.624 -0.039 (0) + H[14C][18O]2O- 2.597e-21 2.376e-21 -20.586 -20.624 -0.039 (0) + [14C]O2[18O]-2 2.319e-21 1.625e-21 -20.635 -20.789 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 3.989e-16 + O[18O] 3.982e-16 3.988e-16 -15.400 -15.399 0.001 (0) + [18O]2 3.972e-19 3.978e-19 -18.401 -18.400 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.87 -126.73 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.76 -21.27 -1.50 [14C][18O]2 + [14C]H4(g) -134.78 -137.64 -2.86 [14C]H4 + [14C]O2(g) -14.40 -15.87 -1.47 [14C]O2 + [14C]O[18O](g) -16.78 -18.57 -1.79 [14C]O[18O] + [18O]2(g) -16.11 -18.40 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.93 -12.77 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.07 -7.37 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.86 -4.67 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.76 -10.07 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.91 -124.77 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.54 -39.69 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.11 -13.00 -2.89 O2 + O[18O](g) -12.81 -15.70 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 53. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.41e-02 + Calcite 2.36e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 1.46e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 2.99e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 2.04e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 2.64e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 1.63e-06 3.39e-08 6.76e-05 + Ca[13C]O[18O]2(s) 3.34e-09 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 2.29e-12 4.76e-14 9.50e-11 + Ca[14C]O3(s) 3.24e-15 1.34e-17 1.35e-13 + Ca[14C]O2[18O](s) 1.99e-17 8.24e-20 8.29e-16 + Ca[14C]O[18O]2(s) 4.09e-20 1.69e-22 1.70e-18 + Ca[14C][18O]3(s) 2.80e-23 1.16e-25 1.16e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9889 permil + R(13C) 1.11375e-02 -3.8151 permil + R(14C) 1.35987e-13 11.565 pmc + R(18O) H2O(l) 1.99519e-03 -4.9904 permil + R(18O) OH- 1.92123e-03 -41.878 permil + R(18O) H3O+ 2.04133e-03 18.018 permil + R(18O) O2(aq) 1.99519e-03 -4.9904 permil + R(13C) CO2(aq) 1.10578e-02 -10.944 permil + R(14C) CO2(aq) 1.34046e-13 11.4 pmc + R(18O) CO2(aq) 2.07916e-03 36.884 permil + R(18O) HCO3- 1.99519e-03 -4.9904 permil + R(13C) HCO3- 1.11540e-02 -2.3397 permil + R(14C) HCO3- 1.36389e-13 11.599 pmc + R(18O) CO3-2 1.99519e-03 -4.9904 permil + R(13C) CO3-2 1.11380e-02 -3.7714 permil + R(14C) CO3-2 1.35998e-13 11.566 pmc + R(18O) Calcite 2.05263e-03 23.656 permil + R(13C) Calcite 1.11761e-02 -0.36369 permil + R(14C) Calcite 1.36930e-13 11.645 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2251e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 8.8818e-13 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7496e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.504e-05 6.485e-05 + [14C] 7.942e-16 7.918e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.271 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.532e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.682 -124.682 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 4.287e-40 + H2 2.144e-40 2.147e-40 -39.669 -39.668 0.001 (0) +O(0) 1.805e-13 + O2 8.990e-14 9.005e-14 -13.046 -13.046 0.001 (0) + O[18O] 3.588e-16 3.593e-16 -15.445 -15.444 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.639 -126.638 0.001 (0) +[13C](4) 6.504e-05 + H[13C]O3- 5.246e-05 4.800e-05 -4.280 -4.319 -0.039 (0) + [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.016e-06 -5.956 -5.993 -0.037 (0) + H[13C][18O]O2- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.576e-08 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.579e-08 4.586e-08 -7.339 -7.339 0.001 (0) + [13C]O3-2 3.120e-08 2.186e-08 -7.506 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.640e-10 3.646e-10 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.555 -137.554 0.001 (0) +[14C](4) 7.942e-16 + H[14C]O3- 6.415e-16 5.869e-16 -15.193 -15.231 -0.039 (0) + [14C]O2 1.335e-16 1.337e-16 -15.875 -15.874 0.001 (0) + CaH[14C]O3+ 1.355e-17 1.243e-17 -16.868 -16.906 -0.037 (0) + H[14C][18O]O2- 1.280e-18 1.171e-18 -17.893 -17.931 -0.039 (0) + H[14C]O[18O]O- 1.280e-18 1.171e-18 -17.893 -17.931 -0.039 (0) + H[14C]O2[18O]- 1.280e-18 1.171e-18 -17.893 -17.931 -0.039 (0) + Ca[14C]O3 7.426e-19 7.439e-19 -18.129 -18.129 0.001 (0) + [14C]O[18O] 5.551e-19 5.560e-19 -18.256 -18.255 0.001 (0) + [14C]O3-2 3.810e-19 2.669e-19 -18.419 -18.574 -0.155 (0) + CaH[14C]O2[18O]+ 2.703e-20 2.479e-20 -19.568 -19.606 -0.037 (0) + CaH[14C][18O]O2+ 2.703e-20 2.479e-20 -19.568 -19.606 -0.037 (0) + CaH[14C]O[18O]O+ 2.703e-20 2.479e-20 -19.568 -19.606 -0.037 (0) + Ca[14C]O2[18O] 4.445e-21 4.452e-21 -20.352 -20.351 0.001 (0) + H[14C]O[18O]2- 2.554e-21 2.336e-21 -20.593 -20.631 -0.039 (0) + H[14C][18O]2O- 2.554e-21 2.336e-21 -20.593 -20.631 -0.039 (0) + H[14C][18O]O[18O]- 2.554e-21 2.336e-21 -20.593 -20.631 -0.039 (0) + [14C]O2[18O]-2 2.280e-21 1.597e-21 -20.642 -20.797 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 3.595e-16 + O[18O] 3.588e-16 3.593e-16 -15.445 -15.444 0.001 (0) + [18O]2 3.579e-19 3.585e-19 -18.446 -18.446 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.78 -126.64 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.77 -21.27 -1.50 [14C][18O]2 + [14C]H4(g) -134.69 -137.55 -2.86 [14C]H4 + [14C]O2(g) -14.41 -15.87 -1.47 [14C]O2 + [14C]O[18O](g) -16.79 -18.57 -1.79 [14C]O[18O] + [18O]2(g) -16.16 -18.45 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.93 -12.78 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.08 -7.38 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.87 -4.68 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.77 -10.08 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.82 -124.68 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.52 -39.67 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.15 -13.05 -2.89 O2 + O[18O](g) -12.85 -15.75 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 54. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.46e-02 + Calcite 2.41e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 1.49e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 3.05e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 2.09e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 2.70e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 1.66e-06 3.39e-08 6.76e-05 + Ca[13C]O[18O]2(s) 3.41e-09 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 2.33e-12 4.76e-14 9.50e-11 + Ca[14C]O3(s) 3.25e-15 1.29e-17 1.32e-13 + Ca[14C]O2[18O](s) 2.00e-17 7.97e-20 8.15e-16 + Ca[14C]O[18O]2(s) 4.11e-20 1.64e-22 1.67e-18 + Ca[14C][18O]3(s) 2.81e-23 1.12e-25 1.14e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9887 permil + R(13C) 1.11380e-02 -3.7752 permil + R(14C) 1.33751e-13 11.374 pmc + R(18O) H2O(l) 1.99519e-03 -4.9903 permil + R(18O) OH- 1.92123e-03 -41.878 permil + R(18O) H3O+ 2.04133e-03 18.018 permil + R(18O) O2(aq) 1.99519e-03 -4.9903 permil + R(13C) CO2(aq) 1.10583e-02 -10.905 permil + R(14C) CO2(aq) 1.31842e-13 11.212 pmc + R(18O) CO2(aq) 2.07916e-03 36.884 permil + R(18O) HCO3- 1.99519e-03 -4.9903 permil + R(13C) HCO3- 1.11545e-02 -2.2998 permil + R(14C) HCO3- 1.34146e-13 11.408 pmc + R(18O) CO3-2 1.99519e-03 -4.9903 permil + R(13C) CO3-2 1.11385e-02 -3.7315 permil + R(14C) CO3-2 1.33761e-13 11.375 pmc + R(18O) Calcite 2.05264e-03 23.656 permil + R(13C) Calcite 1.11766e-02 -0.32366 permil + R(14C) Calcite 1.34678e-13 11.453 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2619e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7079e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.505e-05 6.486e-05 + [14C] 7.811e-16 7.788e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.291 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.532e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.836 -124.836 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 3.923e-40 + H2 1.962e-40 1.965e-40 -39.707 -39.707 0.001 (0) +O(0) 2.156e-13 + O2 1.074e-13 1.075e-13 -12.969 -12.968 0.001 (0) + O[18O] 4.284e-16 4.291e-16 -15.368 -15.367 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.793 -126.792 0.001 (0) +[13C](4) 6.505e-05 + H[13C]O3- 5.247e-05 4.800e-05 -4.280 -4.319 -0.039 (0) + [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) + H[13C]O[18O]O- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.579e-08 4.587e-08 -7.339 -7.339 0.001 (0) + [13C]O3-2 3.120e-08 2.186e-08 -7.506 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.210e-09 2.028e-09 -8.656 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.868e-10 1.308e-10 -9.729 -9.883 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.716 -137.716 0.001 (0) +[14C](4) 7.811e-16 + H[14C]O3- 6.310e-16 5.772e-16 -15.200 -15.239 -0.039 (0) + [14C]O2 1.313e-16 1.315e-16 -15.882 -15.881 0.001 (0) + CaH[14C]O3+ 1.332e-17 1.222e-17 -16.875 -16.913 -0.037 (0) + H[14C][18O]O2- 1.259e-18 1.152e-18 -17.900 -17.939 -0.039 (0) + H[14C]O[18O]O- 1.259e-18 1.152e-18 -17.900 -17.939 -0.039 (0) + H[14C]O2[18O]- 1.259e-18 1.152e-18 -17.900 -17.939 -0.039 (0) + Ca[14C]O3 7.304e-19 7.316e-19 -18.136 -18.136 0.001 (0) + [14C]O[18O] 5.459e-19 5.468e-19 -18.263 -18.262 0.001 (0) + [14C]O3-2 3.747e-19 2.625e-19 -18.426 -18.581 -0.155 (0) + CaH[14C]O2[18O]+ 2.658e-20 2.439e-20 -19.575 -19.613 -0.037 (0) + CaH[14C][18O]O2+ 2.658e-20 2.439e-20 -19.575 -19.613 -0.037 (0) + CaH[14C]O[18O]O+ 2.658e-20 2.439e-20 -19.575 -19.613 -0.037 (0) + Ca[14C]O2[18O] 4.372e-21 4.379e-21 -20.359 -20.359 0.001 (0) + H[14C][18O]2O- 2.512e-21 2.298e-21 -20.600 -20.639 -0.039 (0) + H[14C][18O]O[18O]- 2.512e-21 2.298e-21 -20.600 -20.639 -0.039 (0) + H[14C]O[18O]2- 2.512e-21 2.298e-21 -20.600 -20.639 -0.039 (0) + [14C]O2[18O]-2 2.243e-21 1.571e-21 -20.649 -20.804 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 4.293e-16 + O[18O] 4.284e-16 4.291e-16 -15.368 -15.367 0.001 (0) + [18O]2 4.274e-19 4.281e-19 -18.369 -18.368 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.93 -126.79 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.78 -21.28 -1.50 [14C][18O]2 + [14C]H4(g) -134.86 -137.72 -2.86 [14C]H4 + [14C]O2(g) -14.41 -15.88 -1.47 [14C]O2 + [14C]O[18O](g) -16.79 -18.58 -1.79 [14C]O[18O] + [18O]2(g) -16.08 -18.37 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.94 -12.79 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.09 -7.39 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.88 -4.69 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.78 -10.09 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.98 -124.84 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.56 -39.71 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.08 -12.97 -2.89 O2 + O[18O](g) -12.78 -15.67 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 55. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.51e-02 + Calcite 2.46e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 1.52e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 3.11e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 2.13e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 2.75e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 1.70e-06 3.39e-08 6.76e-05 + Ca[13C]O[18O]2(s) 3.48e-09 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 2.38e-12 4.76e-14 9.50e-11 + Ca[14C]O3(s) 3.26e-15 1.25e-17 1.30e-13 + Ca[14C]O2[18O](s) 2.01e-17 7.71e-20 8.02e-16 + Ca[14C]O[18O]2(s) 4.12e-20 1.58e-22 1.65e-18 + Ca[14C][18O]3(s) 2.82e-23 1.08e-25 1.13e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9886 permil + R(13C) 1.11384e-02 -3.7366 permil + R(14C) 1.31587e-13 11.19 pmc + R(18O) H2O(l) 1.99519e-03 -4.9901 permil + R(18O) OH- 1.92123e-03 -41.877 permil + R(18O) H3O+ 2.04133e-03 18.018 permil + R(18O) O2(aq) 1.99519e-03 -4.9901 permil + R(13C) CO2(aq) 1.10587e-02 -10.866 permil + R(14C) CO2(aq) 1.29709e-13 11.031 pmc + R(18O) CO2(aq) 2.07916e-03 36.884 permil + R(18O) HCO3- 1.99519e-03 -4.9901 permil + R(13C) HCO3- 1.11549e-02 -2.2611 permil + R(14C) HCO3- 1.31975e-13 11.223 pmc + R(18O) CO3-2 1.99519e-03 -4.9901 permil + R(13C) CO3-2 1.11389e-02 -3.6929 permil + R(14C) CO3-2 1.31597e-13 11.191 pmc + R(18O) Calcite 2.05264e-03 23.656 permil + R(13C) Calcite 1.11770e-02 -0.28493 permil + R(14C) Calcite 1.32499e-13 11.268 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2491e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -7.2164e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.8165e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.505e-05 6.486e-05 + [14C] 7.685e-16 7.662e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.289 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.531e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.824 -124.823 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 3.951e-40 + H2 1.976e-40 1.979e-40 -39.704 -39.704 0.001 (0) +O(0) 2.125e-13 + O2 1.058e-13 1.060e-13 -12.975 -12.975 0.001 (0) + O[18O] 4.224e-16 4.230e-16 -15.374 -15.374 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.780 -126.780 0.001 (0) +[13C](4) 6.505e-05 + H[13C]O3- 5.247e-05 4.800e-05 -4.280 -4.319 -0.039 (0) + [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) + H[13C]O2[18O]- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.579e-08 4.587e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.120e-08 2.186e-08 -7.506 -7.660 -0.155 (0) + CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.868e-10 1.308e-10 -9.729 -9.883 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.711 -137.710 0.001 (0) +[14C](4) 7.685e-16 + H[14C]O3- 6.208e-16 5.679e-16 -15.207 -15.246 -0.039 (0) + [14C]O2 1.292e-16 1.294e-16 -15.889 -15.888 0.001 (0) + CaH[14C]O3+ 1.311e-17 1.202e-17 -16.882 -16.920 -0.037 (0) + H[14C][18O]O2- 1.239e-18 1.133e-18 -17.907 -17.946 -0.039 (0) + H[14C]O[18O]O- 1.239e-18 1.133e-18 -17.907 -17.946 -0.039 (0) + H[14C]O2[18O]- 1.239e-18 1.133e-18 -17.907 -17.946 -0.039 (0) + Ca[14C]O3 7.186e-19 7.198e-19 -18.144 -18.143 0.001 (0) + [14C]O[18O] 5.371e-19 5.380e-19 -18.270 -18.269 0.001 (0) + [14C]O3-2 3.686e-19 2.582e-19 -18.433 -18.588 -0.155 (0) + CaH[14C]O2[18O]+ 2.615e-20 2.399e-20 -19.582 -19.620 -0.037 (0) + CaH[14C][18O]O2+ 2.615e-20 2.399e-20 -19.582 -19.620 -0.037 (0) + CaH[14C]O[18O]O+ 2.615e-20 2.399e-20 -19.582 -19.620 -0.037 (0) + Ca[14C]O2[18O] 4.301e-21 4.308e-21 -20.366 -20.366 0.001 (0) + H[14C][18O]O[18O]- 2.471e-21 2.261e-21 -20.607 -20.646 -0.039 (0) + H[14C]O[18O]2- 2.471e-21 2.261e-21 -20.607 -20.646 -0.039 (0) + H[14C][18O]2O- 2.471e-21 2.261e-21 -20.607 -20.646 -0.039 (0) + [14C]O2[18O]-2 2.206e-21 1.546e-21 -20.656 -20.811 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 4.232e-16 + O[18O] 4.224e-16 4.230e-16 -15.374 -15.374 0.001 (0) + [18O]2 4.213e-19 4.220e-19 -18.375 -18.375 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.92 -126.78 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.78 -21.29 -1.50 [14C][18O]2 + [14C]H4(g) -134.85 -137.71 -2.86 [14C]H4 + [14C]O2(g) -14.42 -15.89 -1.47 [14C]O2 + [14C]O[18O](g) -16.80 -18.59 -1.79 [14C]O[18O] + [18O]2(g) -16.08 -18.37 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.95 -12.79 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.10 -7.39 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.89 -4.69 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.78 -10.09 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.96 -124.82 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.55 -39.70 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.08 -12.97 -2.89 O2 + O[18O](g) -12.78 -15.67 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 56. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.56e-02 + Calcite 2.51e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 1.55e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 3.17e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 2.17e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 2.81e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 1.73e-06 3.39e-08 6.77e-05 + Ca[13C]O[18O]2(s) 3.55e-09 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 2.43e-12 4.76e-14 9.50e-11 + Ca[14C]O3(s) 3.28e-15 1.21e-17 1.28e-13 + Ca[14C]O2[18O](s) 2.02e-17 7.47e-20 7.89e-16 + Ca[14C]O[18O]2(s) 4.14e-20 1.53e-22 1.62e-18 + Ca[14C][18O]3(s) 2.83e-23 1.05e-25 1.11e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9885 permil + R(13C) 1.11388e-02 -3.6992 permil + R(14C) 1.29492e-13 11.012 pmc + R(18O) H2O(l) 1.99519e-03 -4.99 permil + R(18O) OH- 1.92123e-03 -41.877 permil + R(18O) H3O+ 2.04133e-03 18.018 permil + R(18O) O2(aq) 1.99519e-03 -4.99 permil + R(13C) CO2(aq) 1.10591e-02 -10.829 permil + R(14C) CO2(aq) 1.27644e-13 10.855 pmc + R(18O) CO2(aq) 2.07916e-03 36.884 permil + R(18O) HCO3- 1.99519e-03 -4.99 permil + R(13C) HCO3- 1.11553e-02 -2.2237 permil + R(14C) HCO3- 1.29874e-13 11.045 pmc + R(18O) CO3-2 1.99519e-03 -4.99 permil + R(13C) CO3-2 1.11393e-02 -3.6556 permil + R(14C) CO3-2 1.29502e-13 11.013 pmc + R(18O) Calcite 2.05264e-03 23.656 permil + R(13C) Calcite 1.11774e-02 -0.24743 permil + R(14C) Calcite 1.30389e-13 11.089 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2852e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6915e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.505e-05 6.486e-05 + [14C] 7.562e-16 7.540e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.301 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.531e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.916 -124.915 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 3.747e-40 + H2 1.874e-40 1.877e-40 -39.727 -39.727 0.001 (0) +O(0) 2.363e-13 + O2 1.177e-13 1.179e-13 -12.929 -12.929 0.001 (0) + O[18O] 4.696e-16 4.703e-16 -15.328 -15.328 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.872 -126.872 0.001 (0) +[13C](4) 6.505e-05 + H[13C]O3- 5.247e-05 4.800e-05 -4.280 -4.319 -0.039 (0) + [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) + H[13C][18O]O2- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.577e-08 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.579e-08 4.587e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.120e-08 2.186e-08 -7.506 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.868e-10 1.308e-10 -9.729 -9.883 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.810 -137.809 0.001 (0) +[14C](4) 7.562e-16 + H[14C]O3- 6.109e-16 5.589e-16 -15.214 -15.253 -0.039 (0) + [14C]O2 1.271e-16 1.273e-16 -15.896 -15.895 0.001 (0) + CaH[14C]O3+ 1.290e-17 1.183e-17 -16.889 -16.927 -0.037 (0) + H[14C][18O]O2- 1.219e-18 1.115e-18 -17.914 -17.953 -0.039 (0) + H[14C]O[18O]O- 1.219e-18 1.115e-18 -17.914 -17.953 -0.039 (0) + H[14C]O2[18O]- 1.219e-18 1.115e-18 -17.914 -17.953 -0.039 (0) + Ca[14C]O3 7.072e-19 7.083e-19 -18.150 -18.150 0.001 (0) + [14C]O[18O] 5.286e-19 5.294e-19 -18.277 -18.276 0.001 (0) + [14C]O3-2 3.628e-19 2.541e-19 -18.440 -18.595 -0.155 (0) + CaH[14C]O2[18O]+ 2.574e-20 2.361e-20 -19.589 -19.627 -0.037 (0) + CaH[14C][18O]O2+ 2.574e-20 2.361e-20 -19.589 -19.627 -0.037 (0) + CaH[14C]O[18O]O+ 2.574e-20 2.361e-20 -19.589 -19.627 -0.037 (0) + Ca[14C]O2[18O] 4.233e-21 4.240e-21 -20.373 -20.373 0.001 (0) + H[14C]O[18O]2- 2.432e-21 2.225e-21 -20.614 -20.653 -0.039 (0) + H[14C][18O]2O- 2.432e-21 2.225e-21 -20.614 -20.653 -0.039 (0) + H[14C][18O]O[18O]- 2.432e-21 2.225e-21 -20.614 -20.653 -0.039 (0) + [14C]O2[18O]-2 2.171e-21 1.521e-21 -20.663 -20.818 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 4.705e-16 + O[18O] 4.696e-16 4.703e-16 -15.328 -15.328 0.001 (0) + [18O]2 4.684e-19 4.692e-19 -18.329 -18.329 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -124.01 -126.87 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.79 -21.30 -1.50 [14C][18O]2 + [14C]H4(g) -134.95 -137.81 -2.86 [14C]H4 + [14C]O2(g) -14.43 -15.90 -1.47 [14C]O2 + [14C]O[18O](g) -16.81 -18.60 -1.79 [14C]O[18O] + [18O]2(g) -16.04 -18.33 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.96 -12.80 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.10 -7.40 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.89 -4.70 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.79 -10.10 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -122.06 -124.92 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.58 -39.73 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.04 -12.93 -2.89 O2 + O[18O](g) -12.74 -15.63 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 57. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.61e-02 + Calcite 2.56e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 1.58e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 3.24e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 2.21e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 2.86e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 1.76e-06 3.39e-08 6.77e-05 + Ca[13C]O[18O]2(s) 3.62e-09 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 2.48e-12 4.76e-14 9.50e-11 + Ca[14C]O3(s) 3.29e-15 1.17e-17 1.26e-13 + Ca[14C]O2[18O](s) 2.02e-17 7.23e-20 7.77e-16 + Ca[14C]O[18O]2(s) 4.15e-20 1.48e-22 1.59e-18 + Ca[14C][18O]3(s) 2.84e-23 1.02e-25 1.09e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9883 permil + R(13C) 1.11392e-02 -3.663 permil + R(14C) 1.27462e-13 10.84 pmc + R(18O) H2O(l) 1.99519e-03 -4.9898 permil + R(18O) OH- 1.92123e-03 -41.877 permil + R(18O) H3O+ 2.04133e-03 18.018 permil + R(18O) O2(aq) 1.99519e-03 -4.9898 permil + R(13C) CO2(aq) 1.10595e-02 -10.793 permil + R(14C) CO2(aq) 1.25643e-13 10.685 pmc + R(18O) CO2(aq) 2.07916e-03 36.884 permil + R(18O) HCO3- 1.99519e-03 -4.9898 permil + R(13C) HCO3- 1.11557e-02 -2.1874 permil + R(14C) HCO3- 1.27839e-13 10.872 pmc + R(18O) CO3-2 1.99519e-03 -4.9898 permil + R(13C) CO3-2 1.11397e-02 -3.6194 permil + R(14C) CO3-2 1.27472e-13 10.841 pmc + R(18O) Calcite 2.05264e-03 23.657 permil + R(13C) Calcite 1.11778e-02 -0.2111 permil + R(14C) Calcite 1.28346e-13 10.915 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2412e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -7.9936e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6839e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.505e-05 6.486e-05 + [14C] 7.444e-16 7.422e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.298 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.531e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.895 -124.895 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 3.792e-40 + H2 1.896e-40 1.899e-40 -39.722 -39.721 0.001 (0) +O(0) 2.307e-13 + O2 1.149e-13 1.151e-13 -12.940 -12.939 0.001 (0) + O[18O] 4.586e-16 4.593e-16 -15.339 -15.338 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.852 -126.851 0.001 (0) +[13C](4) 6.505e-05 + H[13C]O3- 5.247e-05 4.800e-05 -4.280 -4.319 -0.039 (0) + [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) + H[13C]O[18O]O- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.580e-08 4.587e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.120e-08 2.186e-08 -7.506 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.868e-10 1.308e-10 -9.729 -9.883 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.796 -137.796 0.001 (0) +[14C](4) 7.444e-16 + H[14C]O3- 6.013e-16 5.501e-16 -15.221 -15.260 -0.039 (0) + [14C]O2 1.251e-16 1.253e-16 -15.903 -15.902 0.001 (0) + CaH[14C]O3+ 1.270e-17 1.165e-17 -16.896 -16.934 -0.037 (0) + H[14C][18O]O2- 1.200e-18 1.098e-18 -17.921 -17.960 -0.039 (0) + H[14C]O[18O]O- 1.200e-18 1.098e-18 -17.921 -17.960 -0.039 (0) + H[14C]O2[18O]- 1.200e-18 1.098e-18 -17.921 -17.960 -0.039 (0) + Ca[14C]O3 6.961e-19 6.972e-19 -18.157 -18.157 0.001 (0) + [14C]O[18O] 5.203e-19 5.211e-19 -18.284 -18.283 0.001 (0) + [14C]O3-2 3.571e-19 2.501e-19 -18.447 -18.602 -0.155 (0) + CaH[14C]O2[18O]+ 2.533e-20 2.324e-20 -19.596 -19.634 -0.037 (0) + CaH[14C][18O]O2+ 2.533e-20 2.324e-20 -19.596 -19.634 -0.037 (0) + CaH[14C]O[18O]O+ 2.533e-20 2.324e-20 -19.596 -19.634 -0.037 (0) + Ca[14C]O2[18O] 4.166e-21 4.173e-21 -20.380 -20.380 0.001 (0) + H[14C][18O]2O- 2.394e-21 2.190e-21 -20.621 -20.660 -0.039 (0) + H[14C][18O]O[18O]- 2.394e-21 2.190e-21 -20.621 -20.660 -0.039 (0) + H[14C]O[18O]2- 2.394e-21 2.190e-21 -20.621 -20.660 -0.039 (0) + [14C]O2[18O]-2 2.137e-21 1.497e-21 -20.670 -20.825 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 4.595e-16 + O[18O] 4.586e-16 4.593e-16 -15.339 -15.338 0.001 (0) + [18O]2 4.575e-19 4.582e-19 -18.340 -18.339 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.99 -126.85 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.80 -21.30 -1.50 [14C][18O]2 + [14C]H4(g) -134.94 -137.80 -2.86 [14C]H4 + [14C]O2(g) -14.43 -15.90 -1.47 [14C]O2 + [14C]O[18O](g) -16.81 -18.60 -1.79 [14C]O[18O] + [18O]2(g) -16.05 -18.34 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.96 -12.81 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.11 -7.41 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.90 -4.71 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.80 -10.11 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -122.03 -124.89 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.57 -39.72 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.05 -12.94 -2.89 O2 + O[18O](g) -12.75 -15.64 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 58. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.66e-02 + Calcite 2.61e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 1.61e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 3.30e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 2.26e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 2.92e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 1.80e-06 3.39e-08 6.77e-05 + Ca[13C]O[18O]2(s) 3.69e-09 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 2.52e-12 4.76e-14 9.50e-11 + Ca[14C]O3(s) 3.30e-15 1.14e-17 1.24e-13 + Ca[14C]O2[18O](s) 2.03e-17 7.01e-20 7.65e-16 + Ca[14C]O[18O]2(s) 4.17e-20 1.44e-22 1.57e-18 + Ca[14C][18O]3(s) 2.85e-23 9.84e-26 1.07e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9882 permil + R(13C) 1.11396e-02 -3.628 permil + R(14C) 1.25496e-13 10.672 pmc + R(18O) H2O(l) 1.99519e-03 -4.9897 permil + R(18O) OH- 1.92123e-03 -41.877 permil + R(18O) H3O+ 2.04133e-03 18.018 permil + R(18O) O2(aq) 1.99519e-03 -4.9897 permil + R(13C) CO2(aq) 1.10599e-02 -10.759 permil + R(14C) CO2(aq) 1.23704e-13 10.52 pmc + R(18O) CO2(aq) 2.07916e-03 36.884 permil + R(18O) HCO3- 1.99519e-03 -4.9897 permil + R(13C) HCO3- 1.11561e-02 -2.1523 permil + R(14C) HCO3- 1.25866e-13 10.704 pmc + R(18O) CO3-2 1.99519e-03 -4.9897 permil + R(13C) CO3-2 1.11401e-02 -3.5843 permil + R(14C) CO3-2 1.25505e-13 10.673 pmc + R(18O) Calcite 2.05264e-03 23.657 permil + R(13C) Calcite 1.11782e-02 -0.1759 permil + R(14C) Calcite 1.26365e-13 10.746 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2548e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5563e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.505e-05 6.486e-05 + [14C] 7.329e-16 7.307e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.268 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.531e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 7 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.658 -124.657 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 4.347e-40 + H2 2.174e-40 2.177e-40 -39.663 -39.662 0.001 (0) +O(0) 1.756e-13 + O2 8.743e-14 8.758e-14 -13.058 -13.058 0.001 (0) + O[18O] 3.489e-16 3.495e-16 -15.457 -15.457 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.614 -126.614 0.001 (0) +[13C](4) 6.505e-05 + H[13C]O3- 5.247e-05 4.801e-05 -4.280 -4.319 -0.039 (0) + [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) + H[13C]O2[18O]- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.580e-08 4.587e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.121e-08 2.186e-08 -7.506 -7.660 -0.155 (0) + CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.566 -137.565 0.001 (0) +[14C](4) 7.329e-16 + H[14C]O3- 5.920e-16 5.416e-16 -15.228 -15.266 -0.039 (0) + [14C]O2 1.232e-16 1.234e-16 -15.909 -15.909 0.001 (0) + CaH[14C]O3+ 1.250e-17 1.147e-17 -16.903 -16.941 -0.037 (0) + H[14C][18O]O2- 1.181e-18 1.081e-18 -17.928 -17.966 -0.039 (0) + H[14C]O[18O]O- 1.181e-18 1.081e-18 -17.928 -17.966 -0.039 (0) + H[14C]O2[18O]- 1.181e-18 1.081e-18 -17.928 -17.966 -0.039 (0) + Ca[14C]O3 6.853e-19 6.865e-19 -18.164 -18.163 0.001 (0) + [14C]O[18O] 5.122e-19 5.131e-19 -18.291 -18.290 0.001 (0) + [14C]O3-2 3.516e-19 2.463e-19 -18.454 -18.609 -0.155 (0) + CaH[14C]O2[18O]+ 2.494e-20 2.288e-20 -19.603 -19.641 -0.037 (0) + CaH[14C][18O]O2+ 2.494e-20 2.288e-20 -19.603 -19.641 -0.037 (0) + CaH[14C]O[18O]O+ 2.494e-20 2.288e-20 -19.603 -19.641 -0.037 (0) + Ca[14C]O2[18O] 4.102e-21 4.109e-21 -20.387 -20.386 0.001 (0) + H[14C][18O]O[18O]- 2.357e-21 2.156e-21 -20.628 -20.666 -0.039 (0) + H[14C]O[18O]2- 2.357e-21 2.156e-21 -20.628 -20.666 -0.039 (0) + H[14C][18O]2O- 2.357e-21 2.156e-21 -20.628 -20.666 -0.039 (0) + [14C]O2[18O]-2 2.104e-21 1.474e-21 -20.677 -20.831 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 3.496e-16 + O[18O] 3.489e-16 3.495e-16 -15.457 -15.457 0.001 (0) + [18O]2 3.481e-19 3.486e-19 -18.458 -18.458 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.75 -126.61 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.81 -21.31 -1.50 [14C][18O]2 + [14C]H4(g) -134.70 -137.56 -2.86 [14C]H4 + [14C]O2(g) -14.44 -15.91 -1.47 [14C]O2 + [14C]O[18O](g) -16.82 -18.61 -1.79 [14C]O[18O] + [18O]2(g) -16.17 -18.46 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.97 -12.81 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.12 -7.41 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.91 -4.71 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.80 -10.11 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.80 -124.66 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.51 -39.66 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.17 -13.06 -2.89 O2 + O[18O](g) -12.87 -15.76 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 59. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.71e-02 + Calcite 2.66e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 1.64e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 3.36e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 2.30e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 2.97e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 1.83e-06 3.39e-08 6.77e-05 + Ca[13C]O[18O]2(s) 3.76e-09 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 2.57e-12 4.76e-14 9.50e-11 + Ca[14C]O3(s) 3.31e-15 1.10e-17 1.22e-13 + Ca[14C]O2[18O](s) 2.04e-17 6.80e-20 7.53e-16 + Ca[14C]O[18O]2(s) 4.18e-20 1.40e-22 1.55e-18 + Ca[14C][18O]3(s) 2.86e-23 9.55e-26 1.06e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.988 permil + R(13C) 1.11400e-02 -3.5939 permil + R(14C) 1.23589e-13 10.51 pmc + R(18O) H2O(l) 1.99519e-03 -4.9896 permil + R(18O) OH- 1.92123e-03 -41.877 permil + R(18O) H3O+ 2.04133e-03 18.018 permil + R(18O) O2(aq) 1.99519e-03 -4.9896 permil + R(13C) CO2(aq) 1.10603e-02 -10.725 permil + R(14C) CO2(aq) 1.21825e-13 10.36 pmc + R(18O) CO2(aq) 2.07916e-03 36.884 permil + R(18O) HCO3- 1.99519e-03 -4.9896 permil + R(13C) HCO3- 1.11565e-02 -2.1182 permil + R(14C) HCO3- 1.23954e-13 10.541 pmc + R(18O) CO3-2 1.99519e-03 -4.9896 permil + R(13C) CO3-2 1.11405e-02 -3.5503 permil + R(14C) CO3-2 1.23598e-13 10.511 pmc + R(18O) Calcite 2.05264e-03 23.657 permil + R(13C) Calcite 1.11786e-02 -0.14176 permil + R(14C) Calcite 1.24445e-13 10.583 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2532e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -7.7716e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5254e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.506e-05 6.487e-05 + [14C] 7.217e-16 7.196e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.242 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.531e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 7 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.445 -124.444 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 4.915e-40 + H2 2.457e-40 2.461e-40 -39.610 -39.609 0.001 (0) +O(0) 1.374e-13 + O2 6.841e-14 6.853e-14 -13.165 -13.164 0.001 (0) + O[18O] 2.730e-16 2.734e-16 -15.564 -15.563 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.401 -126.401 0.001 (0) +[13C](4) 6.506e-05 + H[13C]O3- 5.247e-05 4.801e-05 -4.280 -4.319 -0.039 (0) + [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.016e-06 -5.955 -5.993 -0.037 (0) + H[13C][18O]O2- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.578e-08 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.580e-08 4.587e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.121e-08 2.186e-08 -7.506 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.359 -137.359 0.001 (0) +[14C](4) 7.217e-16 + H[14C]O3- 5.830e-16 5.334e-16 -15.234 -15.273 -0.039 (0) + [14C]O2 1.213e-16 1.215e-16 -15.916 -15.915 0.001 (0) + CaH[14C]O3+ 1.231e-17 1.129e-17 -16.910 -16.947 -0.037 (0) + H[14C][18O]O2- 1.163e-18 1.064e-18 -17.934 -17.973 -0.039 (0) + H[14C]O[18O]O- 1.163e-18 1.064e-18 -17.934 -17.973 -0.039 (0) + H[14C]O2[18O]- 1.163e-18 1.064e-18 -17.934 -17.973 -0.039 (0) + Ca[14C]O3 6.749e-19 6.760e-19 -18.171 -18.170 0.001 (0) + [14C]O[18O] 5.045e-19 5.053e-19 -18.297 -18.296 0.001 (0) + [14C]O3-2 3.462e-19 2.425e-19 -18.461 -18.615 -0.155 (0) + CaH[14C]O2[18O]+ 2.456e-20 2.253e-20 -19.610 -19.647 -0.037 (0) + CaH[14C][18O]O2+ 2.456e-20 2.253e-20 -19.610 -19.647 -0.037 (0) + CaH[14C]O[18O]O+ 2.456e-20 2.253e-20 -19.610 -19.647 -0.037 (0) + Ca[14C]O2[18O] 4.040e-21 4.046e-21 -20.394 -20.393 0.001 (0) + H[14C]O[18O]2- 2.321e-21 2.123e-21 -20.634 -20.673 -0.039 (0) + H[14C][18O]2O- 2.321e-21 2.123e-21 -20.634 -20.673 -0.039 (0) + H[14C][18O]O[18O]- 2.321e-21 2.123e-21 -20.634 -20.673 -0.039 (0) + [14C]O2[18O]-2 2.072e-21 1.452e-21 -20.684 -20.838 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.735e-16 + O[18O] 2.730e-16 2.734e-16 -15.564 -15.563 0.001 (0) + [18O]2 2.723e-19 2.728e-19 -18.565 -18.564 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.54 -126.40 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.81 -21.32 -1.50 [14C][18O]2 + [14C]H4(g) -134.50 -137.36 -2.86 [14C]H4 + [14C]O2(g) -14.45 -15.92 -1.47 [14C]O2 + [14C]O[18O](g) -16.83 -18.62 -1.79 [14C]O[18O] + [18O]2(g) -16.27 -18.56 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.98 -12.82 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.12 -7.42 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.91 -4.72 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.81 -10.12 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.58 -124.44 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.46 -39.61 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.27 -13.16 -2.89 O2 + O[18O](g) -12.97 -15.86 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 60. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.76e-02 + Calcite 2.71e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 1.67e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 3.42e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 2.34e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 3.03e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 1.86e-06 3.39e-08 6.77e-05 + Ca[13C]O[18O]2(s) 3.83e-09 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 2.62e-12 4.76e-14 9.50e-11 + Ca[14C]O3(s) 3.32e-15 1.07e-17 1.20e-13 + Ca[14C]O2[18O](s) 2.04e-17 6.59e-20 7.42e-16 + Ca[14C]O[18O]2(s) 4.20e-20 1.35e-22 1.52e-18 + Ca[14C][18O]3(s) 2.87e-23 9.26e-26 1.04e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9879 permil + R(13C) 1.11404e-02 -3.5609 permil + R(14C) 1.21739e-13 10.353 pmc + R(18O) H2O(l) 1.99520e-03 -4.9894 permil + R(18O) OH- 1.92123e-03 -41.877 permil + R(18O) H3O+ 2.04133e-03 18.018 permil + R(18O) O2(aq) 1.99520e-03 -4.9894 permil + R(13C) CO2(aq) 1.10607e-02 -10.692 permil + R(14C) CO2(aq) 1.20001e-13 10.205 pmc + R(18O) CO2(aq) 2.07916e-03 36.885 permil + R(18O) HCO3- 1.99520e-03 -4.9894 permil + R(13C) HCO3- 1.11569e-02 -2.0852 permil + R(14C) HCO3- 1.22098e-13 10.383 pmc + R(18O) CO3-2 1.99520e-03 -4.9894 permil + R(13C) CO3-2 1.11409e-02 -3.5173 permil + R(14C) CO3-2 1.21748e-13 10.354 pmc + R(18O) Calcite 2.05264e-03 23.657 permil + R(13C) Calcite 1.11790e-02 -0.10865 permil + R(14C) Calcite 1.22582e-13 10.425 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2705e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 0 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6929e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.506e-05 6.487e-05 + [14C] 7.109e-16 7.089e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.225 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.531e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 7 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.309 -124.308 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 5.316e-40 + H2 2.658e-40 2.662e-40 -39.575 -39.575 0.001 (0) +O(0) 1.174e-13 + O2 5.848e-14 5.858e-14 -13.233 -13.232 0.001 (0) + O[18O] 2.334e-16 2.337e-16 -15.632 -15.631 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.265 -126.264 0.001 (0) +[13C](4) 6.506e-05 + H[13C]O3- 5.248e-05 4.801e-05 -4.280 -4.319 -0.039 (0) + [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + H[13C]O[18O]O- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.580e-08 4.588e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.121e-08 2.186e-08 -7.506 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.230 -137.229 0.001 (0) +[14C](4) 7.109e-16 + H[14C]O3- 5.743e-16 5.254e-16 -15.241 -15.280 -0.039 (0) + [14C]O2 1.195e-16 1.197e-16 -15.923 -15.922 0.001 (0) + CaH[14C]O3+ 1.213e-17 1.112e-17 -16.916 -16.954 -0.037 (0) + H[14C][18O]O2- 1.146e-18 1.048e-18 -17.941 -17.980 -0.039 (0) + H[14C]O[18O]O- 1.146e-18 1.048e-18 -17.941 -17.980 -0.039 (0) + H[14C]O2[18O]- 1.146e-18 1.048e-18 -17.941 -17.980 -0.039 (0) + Ca[14C]O3 6.648e-19 6.659e-19 -18.177 -18.177 0.001 (0) + [14C]O[18O] 4.969e-19 4.977e-19 -18.304 -18.303 0.001 (0) + [14C]O3-2 3.410e-19 2.389e-19 -18.467 -18.622 -0.155 (0) + CaH[14C]O2[18O]+ 2.420e-20 2.220e-20 -19.616 -19.654 -0.037 (0) + CaH[14C][18O]O2+ 2.420e-20 2.220e-20 -19.616 -19.654 -0.037 (0) + CaH[14C]O[18O]O+ 2.420e-20 2.220e-20 -19.616 -19.654 -0.037 (0) + Ca[14C]O2[18O] 3.979e-21 3.986e-21 -20.400 -20.399 0.001 (0) + H[14C][18O]2O- 2.286e-21 2.092e-21 -20.641 -20.680 -0.039 (0) + H[14C][18O]O[18O]- 2.286e-21 2.092e-21 -20.641 -20.680 -0.039 (0) + H[14C]O[18O]2- 2.286e-21 2.092e-21 -20.641 -20.680 -0.039 (0) + [14C]O2[18O]-2 2.041e-21 1.430e-21 -20.690 -20.845 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.338e-16 + O[18O] 2.334e-16 2.337e-16 -15.632 -15.631 0.001 (0) + [18O]2 2.328e-19 2.332e-19 -18.633 -18.632 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.40 -126.26 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.82 -21.32 -1.50 [14C][18O]2 + [14C]H4(g) -134.37 -137.23 -2.86 [14C]H4 + [14C]O2(g) -14.45 -15.92 -1.47 [14C]O2 + [14C]O[18O](g) -16.83 -18.62 -1.79 [14C]O[18O] + [18O]2(g) -16.34 -18.63 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.98 -12.83 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.13 -7.43 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.92 -4.73 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.82 -10.13 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.45 -124.31 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.42 -39.57 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.34 -13.23 -2.89 O2 + O[18O](g) -13.04 -15.93 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 61. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.81e-02 + Calcite 2.76e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 1.70e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 3.49e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 2.38e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 3.08e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 1.90e-06 3.39e-08 6.77e-05 + Ca[13C]O[18O]2(s) 3.90e-09 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 2.67e-12 4.76e-14 9.50e-11 + Ca[14C]O3(s) 3.33e-15 1.04e-17 1.19e-13 + Ca[14C]O2[18O](s) 2.05e-17 6.40e-20 7.31e-16 + Ca[14C]O[18O]2(s) 4.21e-20 1.31e-22 1.50e-18 + Ca[14C][18O]3(s) 2.88e-23 8.99e-26 1.03e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9878 permil + R(13C) 1.11407e-02 -3.5289 permil + R(14C) 1.19943e-13 10.2 pmc + R(18O) H2O(l) 1.99520e-03 -4.9893 permil + R(18O) OH- 1.92123e-03 -41.877 permil + R(18O) H3O+ 2.04133e-03 18.019 permil + R(18O) O2(aq) 1.99520e-03 -4.9893 permil + R(13C) CO2(aq) 1.10610e-02 -10.66 permil + R(14C) CO2(aq) 1.18231e-13 10.055 pmc + R(18O) CO2(aq) 2.07916e-03 36.885 permil + R(18O) HCO3- 1.99520e-03 -4.9893 permil + R(13C) HCO3- 1.11572e-02 -2.0531 permil + R(14C) HCO3- 1.20298e-13 10.23 pmc + R(18O) CO3-2 1.99520e-03 -4.9893 permil + R(13C) CO3-2 1.11412e-02 -3.4852 permil + R(14C) CO3-2 1.19953e-13 10.201 pmc + R(18O) Calcite 2.05264e-03 23.657 permil + R(13C) Calcite 1.11793e-02 -0.07651 permil + R(14C) Calcite 1.20775e-13 10.271 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2677e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.4401e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6013e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.506e-05 6.487e-05 + [14C] 7.005e-16 6.984e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.231 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.531e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.363 -124.362 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 5.153e-40 + H2 2.577e-40 2.581e-40 -39.589 -39.588 0.001 (0) +O(0) 1.250e-13 + O2 6.223e-14 6.233e-14 -13.206 -13.205 0.001 (0) + O[18O] 2.483e-16 2.487e-16 -15.605 -15.604 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.319 -126.318 0.001 (0) +[13C](4) 6.506e-05 + H[13C]O3- 5.248e-05 4.801e-05 -4.280 -4.319 -0.039 (0) + [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + H[13C]O2[18O]- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.580e-08 4.588e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.121e-08 2.186e-08 -7.506 -7.660 -0.155 (0) + CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.641e-10 3.647e-10 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.290 -137.289 0.001 (0) +[14C](4) 7.005e-16 + H[14C]O3- 5.658e-16 5.177e-16 -15.247 -15.286 -0.039 (0) + [14C]O2 1.177e-16 1.179e-16 -15.929 -15.928 0.001 (0) + CaH[14C]O3+ 1.195e-17 1.096e-17 -16.923 -16.960 -0.037 (0) + H[14C][18O]O2- 1.129e-18 1.033e-18 -17.947 -17.986 -0.039 (0) + H[14C]O[18O]O- 1.129e-18 1.033e-18 -17.947 -17.986 -0.039 (0) + H[14C]O2[18O]- 1.129e-18 1.033e-18 -17.947 -17.986 -0.039 (0) + Ca[14C]O3 6.550e-19 6.561e-19 -18.184 -18.183 0.001 (0) + [14C]O[18O] 4.896e-19 4.904e-19 -18.310 -18.309 0.001 (0) + [14C]O3-2 3.360e-19 2.354e-19 -18.474 -18.628 -0.155 (0) + CaH[14C]O2[18O]+ 2.384e-20 2.187e-20 -19.623 -19.660 -0.037 (0) + CaH[14C][18O]O2+ 2.384e-20 2.187e-20 -19.623 -19.660 -0.037 (0) + CaH[14C]O[18O]O+ 2.384e-20 2.187e-20 -19.623 -19.660 -0.037 (0) + Ca[14C]O2[18O] 3.921e-21 3.927e-21 -20.407 -20.406 0.001 (0) + H[14C][18O]O[18O]- 2.252e-21 2.061e-21 -20.647 -20.686 -0.039 (0) + H[14C]O[18O]2- 2.252e-21 2.061e-21 -20.647 -20.686 -0.039 (0) + H[14C][18O]2O- 2.252e-21 2.061e-21 -20.647 -20.686 -0.039 (0) + [14C]O2[18O]-2 2.011e-21 1.409e-21 -20.697 -20.851 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.488e-16 + O[18O] 2.483e-16 2.487e-16 -15.605 -15.604 0.001 (0) + [18O]2 2.477e-19 2.481e-19 -18.606 -18.605 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.46 -126.32 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.82 -21.33 -1.50 [14C][18O]2 + [14C]H4(g) -134.43 -137.29 -2.86 [14C]H4 + [14C]O2(g) -14.46 -15.93 -1.47 [14C]O2 + [14C]O[18O](g) -16.84 -18.63 -1.79 [14C]O[18O] + [18O]2(g) -16.32 -18.61 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.99 -12.83 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.14 -7.43 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.93 -4.73 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.82 -10.13 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.50 -124.36 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.44 -39.59 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.31 -13.21 -2.89 O2 + O[18O](g) -13.01 -15.91 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 62. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.86e-02 + Calcite 2.81e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 1.73e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 3.55e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 2.43e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 3.14e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 1.93e-06 3.39e-08 6.77e-05 + Ca[13C]O[18O]2(s) 3.97e-09 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 2.71e-12 4.76e-14 9.50e-11 + Ca[14C]O3(s) 3.34e-15 1.01e-17 1.17e-13 + Ca[14C]O2[18O](s) 2.06e-17 6.21e-20 7.20e-16 + Ca[14C]O[18O]2(s) 4.22e-20 1.28e-22 1.48e-18 + Ca[14C][18O]3(s) 2.89e-23 8.73e-26 1.01e-21 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9876 permil + R(13C) 1.11411e-02 -3.4978 permil + R(14C) 1.18200e-13 10.052 pmc + R(18O) H2O(l) 1.99520e-03 -4.9891 permil + R(18O) OH- 1.92123e-03 -41.877 permil + R(18O) H3O+ 2.04133e-03 18.019 permil + R(18O) O2(aq) 1.99520e-03 -4.9891 permil + R(13C) CO2(aq) 1.10614e-02 -10.629 permil + R(14C) CO2(aq) 1.16513e-13 9.9085 pmc + R(18O) CO2(aq) 2.07916e-03 36.885 permil + R(18O) HCO3- 1.99520e-03 -4.9891 permil + R(13C) HCO3- 1.11576e-02 -2.022 permil + R(14C) HCO3- 1.18549e-13 10.082 pmc + R(18O) CO3-2 1.99520e-03 -4.9891 permil + R(13C) CO3-2 1.11416e-02 -3.4541 permil + R(14C) CO3-2 1.18209e-13 10.053 pmc + R(18O) Calcite 2.05264e-03 23.657 permil + R(13C) Calcite 1.11797e-02 -0.045306 permil + R(14C) Calcite 1.19019e-13 10.122 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2601e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.8842e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6382e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.506e-05 6.487e-05 + [14C] 6.903e-16 6.883e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.178 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.531e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 7 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.936 -123.936 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 6.587e-40 + H2 3.294e-40 3.299e-40 -39.482 -39.482 0.001 (0) +O(0) 7.648e-14 + O2 3.809e-14 3.815e-14 -13.419 -13.419 0.001 (0) + O[18O] 1.520e-16 1.522e-16 -15.818 -15.818 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -125.892 -125.892 0.001 (0) +[13C](4) 6.506e-05 + H[13C]O3- 5.248e-05 4.801e-05 -4.280 -4.319 -0.039 (0) + [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + H[13C][18O]O2- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.579e-08 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.580e-08 4.588e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.121e-08 2.186e-08 -7.506 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -136.870 -136.869 0.001 (0) +[14C](4) 6.903e-16 + H[14C]O3- 5.576e-16 5.101e-16 -15.254 -15.292 -0.039 (0) + [14C]O2 1.160e-16 1.162e-16 -15.935 -15.935 0.001 (0) + CaH[14C]O3+ 1.177e-17 1.080e-17 -16.929 -16.967 -0.037 (0) + H[14C][18O]O2- 1.113e-18 1.018e-18 -17.954 -17.992 -0.039 (0) + H[14C]O[18O]O- 1.113e-18 1.018e-18 -17.954 -17.992 -0.039 (0) + H[14C]O2[18O]- 1.113e-18 1.018e-18 -17.954 -17.992 -0.039 (0) + Ca[14C]O3 6.455e-19 6.466e-19 -18.190 -18.189 0.001 (0) + [14C]O[18O] 4.825e-19 4.833e-19 -18.317 -18.316 0.001 (0) + [14C]O3-2 3.311e-19 2.320e-19 -18.480 -18.635 -0.155 (0) + CaH[14C]O2[18O]+ 2.349e-20 2.155e-20 -19.629 -19.667 -0.037 (0) + CaH[14C][18O]O2+ 2.349e-20 2.155e-20 -19.629 -19.667 -0.037 (0) + CaH[14C]O[18O]O+ 2.349e-20 2.155e-20 -19.629 -19.667 -0.037 (0) + Ca[14C]O2[18O] 3.864e-21 3.870e-21 -20.413 -20.412 0.001 (0) + H[14C]O[18O]2- 2.220e-21 2.031e-21 -20.654 -20.692 -0.039 (0) + H[14C][18O]2O- 2.220e-21 2.031e-21 -20.654 -20.692 -0.039 (0) + H[14C][18O]O[18O]- 2.220e-21 2.031e-21 -20.654 -20.692 -0.039 (0) + [14C]O2[18O]-2 1.982e-21 1.388e-21 -20.703 -20.857 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.523e-16 + O[18O] 1.520e-16 1.522e-16 -15.818 -15.818 0.001 (0) + [18O]2 1.516e-19 1.519e-19 -18.819 -18.819 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.03 -125.89 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.83 -21.33 -1.50 [14C][18O]2 + [14C]H4(g) -134.01 -136.87 -2.86 [14C]H4 + [14C]O2(g) -14.47 -15.93 -1.47 [14C]O2 + [14C]O[18O](g) -16.85 -18.63 -1.79 [14C]O[18O] + [18O]2(g) -16.53 -18.82 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.99 -12.84 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.14 -7.44 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.93 -4.74 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.83 -10.14 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.08 -123.94 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.33 -39.48 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.53 -13.42 -2.89 O2 + O[18O](g) -13.23 -16.12 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 63. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.91e-02 + Calcite 2.86e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 1.76e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 3.61e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 2.47e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 3.19e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 1.97e-06 3.39e-08 6.77e-05 + Ca[13C]O[18O]2(s) 4.04e-09 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 2.76e-12 4.76e-14 9.50e-11 + Ca[14C]O3(s) 3.35e-15 9.80e-18 1.15e-13 + Ca[14C]O2[18O](s) 2.06e-17 6.03e-20 7.10e-16 + Ca[14C]O[18O]2(s) 4.23e-20 1.24e-22 1.46e-18 + Ca[14C][18O]3(s) 2.90e-23 8.48e-26 9.97e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9875 permil + R(13C) 1.11414e-02 -3.4676 permil + R(14C) 1.16507e-13 9.908 pmc + R(18O) H2O(l) 1.99520e-03 -4.989 permil + R(18O) OH- 1.92123e-03 -41.876 permil + R(18O) H3O+ 2.04133e-03 18.019 permil + R(18O) O2(aq) 1.99520e-03 -4.989 permil + R(13C) CO2(aq) 1.10617e-02 -10.599 permil + R(14C) CO2(aq) 1.14844e-13 9.7666 pmc + R(18O) CO2(aq) 2.07916e-03 36.885 permil + R(18O) HCO3- 1.99520e-03 -4.989 permil + R(13C) HCO3- 1.11579e-02 -1.9917 permil + R(14C) HCO3- 1.16851e-13 9.9373 pmc + R(18O) CO3-2 1.99520e-03 -4.989 permil + R(13C) CO3-2 1.11419e-02 -3.4239 permil + R(14C) CO3-2 1.16516e-13 9.9088 pmc + R(18O) Calcite 2.05264e-03 23.657 permil + R(13C) Calcite 1.11800e-02 -0.014995 permil + R(14C) Calcite 1.17314e-13 9.9767 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2741e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6285e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.506e-05 6.488e-05 + [14C] 6.804e-16 6.784e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.141 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.531e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 7 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.643 -123.643 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 7.797e-40 + H2 3.899e-40 3.905e-40 -39.409 -39.408 0.001 (0) +O(0) 5.458e-14 + O2 2.718e-14 2.723e-14 -13.566 -13.565 0.001 (0) + O[18O] 1.085e-16 1.086e-16 -15.965 -15.964 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -125.600 -125.599 0.001 (0) +[13C](4) 6.506e-05 + H[13C]O3- 5.248e-05 4.801e-05 -4.280 -4.319 -0.039 (0) + [13C]O2 1.102e-05 1.103e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + H[13C]O[18O]O- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.581e-08 4.588e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.121e-08 2.186e-08 -7.506 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -136.583 -136.583 0.001 (0) +[14C](4) 6.804e-16 + H[14C]O3- 5.496e-16 5.028e-16 -15.260 -15.299 -0.039 (0) + [14C]O2 1.144e-16 1.146e-16 -15.942 -15.941 0.001 (0) + CaH[14C]O3+ 1.161e-17 1.065e-17 -16.935 -16.973 -0.037 (0) + H[14C][18O]O2- 1.097e-18 1.003e-18 -17.960 -17.999 -0.039 (0) + H[14C]O[18O]O- 1.097e-18 1.003e-18 -17.960 -17.999 -0.039 (0) + H[14C]O2[18O]- 1.097e-18 1.003e-18 -17.960 -17.999 -0.039 (0) + Ca[14C]O3 6.362e-19 6.373e-19 -18.196 -18.196 0.001 (0) + [14C]O[18O] 4.756e-19 4.763e-19 -18.323 -18.322 0.001 (0) + [14C]O3-2 3.264e-19 2.286e-19 -18.486 -18.641 -0.155 (0) + CaH[14C]O2[18O]+ 2.316e-20 2.124e-20 -19.635 -19.673 -0.037 (0) + CaH[14C][18O]O2+ 2.316e-20 2.124e-20 -19.635 -19.673 -0.037 (0) + CaH[14C]O[18O]O+ 2.316e-20 2.124e-20 -19.635 -19.673 -0.037 (0) + Ca[14C]O2[18O] 3.808e-21 3.815e-21 -20.419 -20.419 0.001 (0) + H[14C][18O]2O- 2.188e-21 2.002e-21 -20.660 -20.699 -0.039 (0) + H[14C][18O]O[18O]- 2.188e-21 2.002e-21 -20.660 -20.699 -0.039 (0) + H[14C]O[18O]2- 2.188e-21 2.002e-21 -20.660 -20.699 -0.039 (0) + [14C]O2[18O]-2 1.954e-21 1.369e-21 -20.709 -20.864 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.087e-16 + O[18O] 1.085e-16 1.086e-16 -15.965 -15.964 0.001 (0) + [18O]2 1.082e-19 1.084e-19 -18.966 -18.965 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.74 -125.60 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.84 -21.34 -1.50 [14C][18O]2 + [14C]H4(g) -133.72 -136.58 -2.86 [14C]H4 + [14C]O2(g) -14.47 -15.94 -1.47 [14C]O2 + [14C]O[18O](g) -16.85 -18.64 -1.79 [14C]O[18O] + [18O]2(g) -16.67 -18.97 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.00 -12.85 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.15 -7.45 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.94 -4.75 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.84 -10.15 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.78 -123.64 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.26 -39.41 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.67 -13.56 -2.89 O2 + O[18O](g) -13.37 -16.27 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 64. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.96e-02 + Calcite 2.91e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 1.79e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 3.67e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 2.51e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 3.25e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 2.00e-06 3.39e-08 6.77e-05 + Ca[13C]O[18O]2(s) 4.11e-09 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 2.81e-12 4.76e-14 9.50e-11 + Ca[14C]O3(s) 3.36e-15 9.52e-18 1.14e-13 + Ca[14C]O2[18O](s) 2.07e-17 5.86e-20 7.00e-16 + Ca[14C]O[18O]2(s) 4.25e-20 1.20e-22 1.44e-18 + Ca[14C][18O]3(s) 2.91e-23 8.24e-26 9.83e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9873 permil + R(13C) 1.11418e-02 -3.4383 permil + R(14C) 1.14862e-13 9.7681 pmc + R(18O) H2O(l) 1.99520e-03 -4.9889 permil + R(18O) OH- 1.92123e-03 -41.876 permil + R(18O) H3O+ 2.04133e-03 18.019 permil + R(18O) O2(aq) 1.99520e-03 -4.9889 permil + R(13C) CO2(aq) 1.10620e-02 -10.57 permil + R(14C) CO2(aq) 1.13222e-13 9.6287 pmc + R(18O) CO2(aq) 2.07916e-03 36.885 permil + R(18O) HCO3- 1.99520e-03 -4.9889 permil + R(13C) HCO3- 1.11583e-02 -1.9623 permil + R(14C) HCO3- 1.15201e-13 9.7969 pmc + R(18O) CO3-2 1.99520e-03 -4.9889 permil + R(13C) CO3-2 1.11422e-02 -3.3946 permil + R(14C) CO3-2 1.14870e-13 9.7688 pmc + R(18O) Calcite 2.05264e-03 23.658 permil + R(13C) Calcite 1.11804e-02 0.014461 permil + R(14C) Calcite 1.15658e-13 9.8358 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2369e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -7.4385e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7344e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.507e-05 6.488e-05 + [14C] 6.708e-16 6.688e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.141 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.531e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.642 -123.642 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 7.801e-40 + H2 3.900e-40 3.907e-40 -39.409 -39.408 0.001 (0) +O(0) 5.453e-14 + O2 2.716e-14 2.720e-14 -13.566 -13.565 0.001 (0) + O[18O] 1.084e-16 1.085e-16 -15.965 -15.964 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -125.599 -125.598 0.001 (0) +[13C](4) 6.507e-05 + H[13C]O3- 5.248e-05 4.802e-05 -4.280 -4.319 -0.039 (0) + [13C]O2 1.102e-05 1.103e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + H[13C]O2[18O]- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.581e-08 4.588e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.121e-08 2.187e-08 -7.506 -7.660 -0.155 (0) + CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -136.589 -136.588 0.001 (0) +[14C](4) 6.708e-16 + H[14C]O3- 5.418e-16 4.957e-16 -15.266 -15.305 -0.039 (0) + [14C]O2 1.127e-16 1.129e-16 -15.948 -15.947 0.001 (0) + CaH[14C]O3+ 1.144e-17 1.050e-17 -16.941 -16.979 -0.037 (0) + H[14C][18O]O2- 1.081e-18 9.891e-19 -17.966 -18.005 -0.039 (0) + H[14C]O[18O]O- 1.081e-18 9.891e-19 -17.966 -18.005 -0.039 (0) + H[14C]O2[18O]- 1.081e-18 9.891e-19 -17.966 -18.005 -0.039 (0) + Ca[14C]O3 6.273e-19 6.283e-19 -18.203 -18.202 0.001 (0) + [14C]O[18O] 4.688e-19 4.696e-19 -18.329 -18.328 0.001 (0) + [14C]O3-2 3.218e-19 2.254e-19 -18.492 -18.647 -0.155 (0) + CaH[14C]O2[18O]+ 2.283e-20 2.094e-20 -19.642 -19.679 -0.037 (0) + CaH[14C][18O]O2+ 2.283e-20 2.094e-20 -19.642 -19.679 -0.037 (0) + CaH[14C]O[18O]O+ 2.283e-20 2.094e-20 -19.642 -19.679 -0.037 (0) + Ca[14C]O2[18O] 3.755e-21 3.761e-21 -20.425 -20.425 0.001 (0) + H[14C][18O]O[18O]- 2.157e-21 1.973e-21 -20.666 -20.705 -0.039 (0) + H[14C]O[18O]2- 2.157e-21 1.973e-21 -20.666 -20.705 -0.039 (0) + H[14C][18O]2O- 2.157e-21 1.973e-21 -20.666 -20.705 -0.039 (0) + [14C]O2[18O]-2 1.926e-21 1.349e-21 -20.715 -20.870 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.086e-16 + O[18O] 1.084e-16 1.085e-16 -15.965 -15.964 0.001 (0) + [18O]2 1.081e-19 1.083e-19 -18.966 -18.965 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.74 -125.60 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.84 -21.35 -1.50 [14C][18O]2 + [14C]H4(g) -133.73 -136.59 -2.86 [14C]H4 + [14C]O2(g) -14.48 -15.95 -1.47 [14C]O2 + [14C]O[18O](g) -16.86 -18.65 -1.79 [14C]O[18O] + [18O]2(g) -16.68 -18.97 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.01 -12.85 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.15 -7.45 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.94 -4.75 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.84 -10.15 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.78 -123.64 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.26 -39.41 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.67 -13.57 -2.89 O2 + O[18O](g) -13.37 -16.27 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 65. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.01e-02 + Calcite 2.95e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 1.82e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 3.73e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 2.55e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 3.30e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 2.03e-06 3.39e-08 6.77e-05 + Ca[13C]O[18O]2(s) 4.17e-09 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 2.86e-12 4.76e-14 9.50e-11 + Ca[14C]O3(s) 3.37e-15 9.26e-18 1.12e-13 + Ca[14C]O2[18O](s) 2.07e-17 5.70e-20 6.90e-16 + Ca[14C]O[18O]2(s) 4.26e-20 1.17e-22 1.42e-18 + Ca[14C][18O]3(s) 2.91e-23 8.01e-26 9.69e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9872 permil + R(13C) 1.11421e-02 -3.4097 permil + R(14C) 1.13262e-13 9.632 pmc + R(18O) H2O(l) 1.99520e-03 -4.9887 permil + R(18O) OH- 1.92123e-03 -41.876 permil + R(18O) H3O+ 2.04133e-03 18.019 permil + R(18O) O2(aq) 1.99520e-03 -4.9887 permil + R(13C) CO2(aq) 1.10623e-02 -10.542 permil + R(14C) CO2(aq) 1.11646e-13 9.4946 pmc + R(18O) CO2(aq) 2.07916e-03 36.885 permil + R(18O) HCO3- 1.99520e-03 -4.9887 permil + R(13C) HCO3- 1.11586e-02 -1.9337 permil + R(14C) HCO3- 1.13597e-13 9.6605 pmc + R(18O) CO3-2 1.99520e-03 -4.9887 permil + R(13C) CO3-2 1.11426e-02 -3.366 permil + R(14C) CO3-2 1.13271e-13 9.6328 pmc + R(18O) Calcite 2.05264e-03 23.658 permil + R(13C) Calcite 1.11807e-02 0.043097 permil + R(14C) Calcite 1.14047e-13 9.6988 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2558e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6622e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.507e-05 6.488e-05 + [14C] 6.614e-16 6.595e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.133 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.531e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.574 -123.573 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.084e-08 6.095e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 8.116e-40 + H2 4.058e-40 4.064e-40 -39.392 -39.391 0.001 (0) +O(0) 5.038e-14 + O2 2.509e-14 2.513e-14 -13.600 -13.600 0.001 (0) + O[18O] 1.001e-16 1.003e-16 -15.999 -15.999 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -125.530 -125.529 0.001 (0) +[13C](4) 6.507e-05 + H[13C]O3- 5.248e-05 4.802e-05 -4.280 -4.319 -0.039 (0) + [13C]O2 1.102e-05 1.103e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + H[13C][18O]O2- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.580e-08 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.084e-08 6.095e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.581e-08 4.588e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.121e-08 2.187e-08 -7.506 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.211e-09 2.028e-09 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -136.526 -136.525 0.001 (0) +[14C](4) 6.614e-16 + H[14C]O3- 5.343e-16 4.888e-16 -15.272 -15.311 -0.039 (0) + [14C]O2 1.112e-16 1.114e-16 -15.954 -15.953 0.001 (0) + CaH[14C]O3+ 1.128e-17 1.035e-17 -16.948 -16.985 -0.037 (0) + H[14C][18O]O2- 1.066e-18 9.753e-19 -17.972 -18.011 -0.039 (0) + H[14C]O[18O]O- 1.066e-18 9.753e-19 -17.972 -18.011 -0.039 (0) + H[14C]O2[18O]- 1.066e-18 9.753e-19 -17.972 -18.011 -0.039 (0) + Ca[14C]O3 6.185e-19 6.195e-19 -18.209 -18.208 0.001 (0) + [14C]O[18O] 4.623e-19 4.631e-19 -18.335 -18.334 0.001 (0) + [14C]O3-2 3.173e-19 2.223e-19 -18.499 -18.653 -0.155 (0) + CaH[14C]O2[18O]+ 2.251e-20 2.065e-20 -19.648 -19.685 -0.037 (0) + CaH[14C][18O]O2+ 2.251e-20 2.065e-20 -19.648 -19.685 -0.037 (0) + CaH[14C]O[18O]O+ 2.251e-20 2.065e-20 -19.648 -19.685 -0.037 (0) + Ca[14C]O2[18O] 3.702e-21 3.708e-21 -20.432 -20.431 0.001 (0) + H[14C]O[18O]2- 2.127e-21 1.946e-21 -20.672 -20.711 -0.039 (0) + H[14C][18O]2O- 2.127e-21 1.946e-21 -20.672 -20.711 -0.039 (0) + H[14C][18O]O[18O]- 2.127e-21 1.946e-21 -20.672 -20.711 -0.039 (0) + [14C]O2[18O]-2 1.899e-21 1.330e-21 -20.721 -20.876 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.003e-16 + O[18O] 1.001e-16 1.003e-16 -15.999 -15.999 0.001 (0) + [18O]2 9.988e-20 1.000e-19 -19.001 -19.000 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.67 -125.53 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.85 -21.35 -1.50 [14C][18O]2 + [14C]H4(g) -133.67 -136.53 -2.86 [14C]H4 + [14C]O2(g) -14.48 -15.95 -1.47 [14C]O2 + [14C]O[18O](g) -16.87 -18.65 -1.79 [14C]O[18O] + [18O]2(g) -16.71 -19.00 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.01 -12.86 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.16 -7.46 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.95 -4.76 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.85 -10.16 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.71 -123.57 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.24 -39.39 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.71 -13.60 -2.89 O2 + O[18O](g) -13.41 -16.30 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 66. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.06e-02 + Calcite 3.00e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 1.85e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 3.80e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 2.60e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 3.36e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 2.07e-06 3.39e-08 6.77e-05 + Ca[13C]O[18O]2(s) 4.24e-09 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 2.90e-12 4.76e-14 9.50e-11 + Ca[14C]O3(s) 3.38e-15 9.00e-18 1.11e-13 + Ca[14C]O2[18O](s) 2.08e-17 5.54e-20 6.81e-16 + Ca[14C]O[18O]2(s) 4.27e-20 1.14e-22 1.40e-18 + Ca[14C][18O]3(s) 2.92e-23 7.79e-26 9.56e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9871 permil + R(13C) 1.11424e-02 -3.382 permil + R(14C) 1.11706e-13 9.4998 pmc + R(18O) H2O(l) 1.99520e-03 -4.9886 permil + R(18O) OH- 1.92123e-03 -41.876 permil + R(18O) H3O+ 2.04133e-03 18.019 permil + R(18O) O2(aq) 1.99520e-03 -4.9886 permil + R(13C) CO2(aq) 1.10626e-02 -10.514 permil + R(14C) CO2(aq) 1.10112e-13 9.3642 pmc + R(18O) CO2(aq) 2.07916e-03 36.886 permil + R(18O) HCO3- 1.99520e-03 -4.9886 permil + R(13C) HCO3- 1.11589e-02 -1.9059 permil + R(14C) HCO3- 1.12036e-13 9.5278 pmc + R(18O) CO3-2 1.99520e-03 -4.9886 permil + R(13C) CO3-2 1.11429e-02 -3.3383 permil + R(14C) CO3-2 1.11715e-13 9.5005 pmc + R(18O) Calcite 2.05264e-03 23.658 permil + R(13C) Calcite 1.11810e-02 0.070946 permil + R(14C) Calcite 1.12481e-13 9.5656 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.263e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6557e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.507e-05 6.488e-05 + [14C] 6.524e-16 6.505e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.165 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.531e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.832 -123.831 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 6.995e-40 + H2 3.497e-40 3.503e-40 -39.456 -39.456 0.001 (0) +O(0) 6.782e-14 + O2 3.377e-14 3.383e-14 -13.471 -13.471 0.001 (0) + O[18O] 1.348e-16 1.350e-16 -15.870 -15.870 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -125.788 -125.787 0.001 (0) +[13C](4) 6.507e-05 + H[13C]O3- 5.249e-05 4.802e-05 -4.280 -4.319 -0.039 (0) + [13C]O2 1.102e-05 1.103e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + H[13C]O[18O]O- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.581e-08 4.588e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.121e-08 2.187e-08 -7.506 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -136.790 -136.789 0.001 (0) +[14C](4) 6.524e-16 + H[14C]O3- 5.270e-16 4.821e-16 -15.278 -15.317 -0.039 (0) + [14C]O2 1.097e-16 1.098e-16 -15.960 -15.959 0.001 (0) + CaH[14C]O3+ 1.113e-17 1.021e-17 -16.954 -16.991 -0.037 (0) + H[14C][18O]O2- 1.051e-18 9.619e-19 -17.978 -18.017 -0.039 (0) + H[14C]O[18O]O- 1.051e-18 9.619e-19 -17.978 -18.017 -0.039 (0) + H[14C]O2[18O]- 1.051e-18 9.619e-19 -17.978 -18.017 -0.039 (0) + Ca[14C]O3 6.100e-19 6.110e-19 -18.215 -18.214 0.001 (0) + [14C]O[18O] 4.560e-19 4.567e-19 -18.341 -18.340 0.001 (0) + [14C]O3-2 3.129e-19 2.192e-19 -18.505 -18.659 -0.155 (0) + CaH[14C]O2[18O]+ 2.220e-20 2.037e-20 -19.654 -19.691 -0.037 (0) + CaH[14C][18O]O2+ 2.220e-20 2.037e-20 -19.654 -19.691 -0.037 (0) + CaH[14C]O[18O]O+ 2.220e-20 2.037e-20 -19.654 -19.691 -0.037 (0) + Ca[14C]O2[18O] 3.651e-21 3.657e-21 -20.438 -20.437 0.001 (0) + H[14C][18O]2O- 2.098e-21 1.919e-21 -20.678 -20.717 -0.039 (0) + H[14C][18O]O[18O]- 2.098e-21 1.919e-21 -20.678 -20.717 -0.039 (0) + H[14C]O[18O]2- 2.098e-21 1.919e-21 -20.678 -20.717 -0.039 (0) + [14C]O2[18O]-2 1.873e-21 1.312e-21 -20.727 -20.882 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.350e-16 + O[18O] 1.348e-16 1.350e-16 -15.870 -15.870 0.001 (0) + [18O]2 1.345e-19 1.347e-19 -18.871 -18.871 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.93 -125.79 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.86 -21.36 -1.50 [14C][18O]2 + [14C]H4(g) -133.93 -136.79 -2.86 [14C]H4 + [14C]O2(g) -14.49 -15.96 -1.47 [14C]O2 + [14C]O[18O](g) -16.87 -18.66 -1.79 [14C]O[18O] + [18O]2(g) -16.58 -18.87 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.02 -12.86 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.17 -7.46 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.96 -4.76 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.85 -10.16 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.97 -123.83 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.31 -39.46 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.58 -13.47 -2.89 O2 + O[18O](g) -13.28 -16.17 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 67. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.11e-02 + Calcite 3.05e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 1.88e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 3.86e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 2.64e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 3.41e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 2.10e-06 3.39e-08 6.77e-05 + Ca[13C]O[18O]2(s) 4.31e-09 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 2.95e-12 4.76e-14 9.50e-11 + Ca[14C]O3(s) 3.39e-15 8.76e-18 1.09e-13 + Ca[14C]O2[18O](s) 2.09e-17 5.39e-20 6.72e-16 + Ca[14C]O[18O]2(s) 4.28e-20 1.11e-22 1.38e-18 + Ca[14C][18O]3(s) 2.93e-23 7.58e-26 9.43e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9869 permil + R(13C) 1.11427e-02 -3.355 permil + R(14C) 1.10193e-13 9.371 pmc + R(18O) H2O(l) 1.99520e-03 -4.9885 permil + R(18O) OH- 1.92123e-03 -41.876 permil + R(18O) H3O+ 2.04133e-03 18.019 permil + R(18O) O2(aq) 1.99520e-03 -4.9885 permil + R(13C) CO2(aq) 1.10629e-02 -10.488 permil + R(14C) CO2(aq) 1.08620e-13 9.2373 pmc + R(18O) CO2(aq) 2.07916e-03 36.886 permil + R(18O) HCO3- 1.99520e-03 -4.9885 permil + R(13C) HCO3- 1.11592e-02 -1.8789 permil + R(14C) HCO3- 1.10518e-13 9.3987 pmc + R(18O) CO3-2 1.99520e-03 -4.9885 permil + R(13C) CO3-2 1.11432e-02 -3.3113 permil + R(14C) CO3-2 1.10201e-13 9.3718 pmc + R(18O) Calcite 2.05264e-03 23.658 permil + R(13C) Calcite 1.11813e-02 0.098041 permil + R(14C) Calcite 1.10957e-13 9.436 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2689e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -6.5503e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7639e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.507e-05 6.488e-05 + [14C] 6.435e-16 6.416e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.105 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.531e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 7 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.350 -123.349 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 9.232e-40 + H2 4.616e-40 4.624e-40 -39.336 -39.335 0.001 (0) +O(0) 3.893e-14 + O2 1.939e-14 1.942e-14 -13.712 -13.712 0.001 (0) + O[18O] 7.737e-17 7.749e-17 -16.111 -16.111 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -125.306 -125.305 0.001 (0) +[13C](4) 6.507e-05 + H[13C]O3- 5.249e-05 4.802e-05 -4.280 -4.319 -0.039 (0) + [13C]O2 1.102e-05 1.103e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + H[13C]O2[18O]- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.581e-08 4.589e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.121e-08 2.187e-08 -7.506 -7.660 -0.155 (0) + CaH[13C]O[18O]O+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -136.314 -136.313 0.001 (0) +[14C](4) 6.435e-16 + H[14C]O3- 5.198e-16 4.756e-16 -15.284 -15.323 -0.039 (0) + [14C]O2 1.082e-16 1.083e-16 -15.966 -15.965 0.001 (0) + CaH[14C]O3+ 1.098e-17 1.007e-17 -16.960 -16.997 -0.037 (0) + H[14C][18O]O2- 1.037e-18 9.489e-19 -17.984 -18.023 -0.039 (0) + H[14C]O[18O]O- 1.037e-18 9.489e-19 -17.984 -18.023 -0.039 (0) + H[14C]O2[18O]- 1.037e-18 9.489e-19 -17.984 -18.023 -0.039 (0) + Ca[14C]O3 6.018e-19 6.028e-19 -18.221 -18.220 0.001 (0) + [14C]O[18O] 4.498e-19 4.505e-19 -18.347 -18.346 0.001 (0) + [14C]O3-2 3.087e-19 2.163e-19 -18.510 -18.665 -0.155 (0) + CaH[14C]O2[18O]+ 2.190e-20 2.009e-20 -19.660 -19.697 -0.037 (0) + CaH[14C][18O]O2+ 2.190e-20 2.009e-20 -19.660 -19.697 -0.037 (0) + CaH[14C]O[18O]O+ 2.190e-20 2.009e-20 -19.660 -19.697 -0.037 (0) + Ca[14C]O2[18O] 3.602e-21 3.608e-21 -20.443 -20.443 0.001 (0) + H[14C][18O]O[18O]- 2.069e-21 1.893e-21 -20.684 -20.723 -0.039 (0) + H[14C]O[18O]2- 2.069e-21 1.893e-21 -20.684 -20.723 -0.039 (0) + H[14C][18O]2O- 2.069e-21 1.893e-21 -20.684 -20.723 -0.039 (0) + [14C]O2[18O]-2 1.848e-21 1.294e-21 -20.733 -20.888 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 7.752e-17 + O[18O] 7.737e-17 7.749e-17 -16.111 -16.111 0.001 (0) + [18O]2 7.718e-20 7.731e-20 -19.112 -19.112 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.45 -125.31 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.86 -21.37 -1.50 [14C][18O]2 + [14C]H4(g) -133.45 -136.31 -2.86 [14C]H4 + [14C]O2(g) -14.50 -15.97 -1.47 [14C]O2 + [14C]O[18O](g) -16.88 -18.67 -1.79 [14C]O[18O] + [18O]2(g) -16.82 -19.11 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.03 -12.87 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.17 -7.47 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.96 -4.77 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.86 -10.17 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.49 -123.35 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.19 -39.34 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.82 -13.71 -2.89 O2 + O[18O](g) -13.52 -16.41 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 68. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.16e-02 + Calcite 3.10e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 1.91e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 3.92e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 2.68e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 3.47e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 2.14e-06 3.39e-08 6.77e-05 + Ca[13C]O[18O]2(s) 4.38e-09 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 3.00e-12 4.76e-14 9.50e-11 + Ca[14C]O3(s) 3.40e-15 8.52e-18 1.08e-13 + Ca[14C]O2[18O](s) 2.09e-17 5.25e-20 6.63e-16 + Ca[14C]O[18O]2(s) 4.29e-20 1.08e-22 1.36e-18 + Ca[14C][18O]3(s) 2.94e-23 7.37e-26 9.31e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9868 permil + R(13C) 1.11430e-02 -3.3287 permil + R(14C) 1.08720e-13 9.2458 pmc + R(18O) H2O(l) 1.99520e-03 -4.9883 permil + R(18O) OH- 1.92123e-03 -41.876 permil + R(18O) H3O+ 2.04133e-03 18.02 permil + R(18O) O2(aq) 1.99520e-03 -4.9883 permil + R(13C) CO2(aq) 1.10632e-02 -10.461 permil + R(14C) CO2(aq) 1.07168e-13 9.1138 pmc + R(18O) CO2(aq) 2.07916e-03 36.886 permil + R(18O) HCO3- 1.99520e-03 -4.9883 permil + R(13C) HCO3- 1.11595e-02 -1.8526 permil + R(14C) HCO3- 1.09041e-13 9.2731 pmc + R(18O) CO3-2 1.99520e-03 -4.9883 permil + R(13C) CO3-2 1.11435e-02 -3.285 permil + R(14C) CO3-2 1.08728e-13 9.2465 pmc + R(18O) Calcite 2.05264e-03 23.658 permil + R(13C) Calcite 1.11816e-02 0.12441 permil + R(14C) Calcite 1.09473e-13 9.3099 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.26e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.605e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.507e-05 6.488e-05 + [14C] 6.349e-16 6.331e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.141 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.531e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.643 -123.642 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 7.798e-40 + H2 3.899e-40 3.905e-40 -39.409 -39.408 0.001 (0) +O(0) 5.457e-14 + O2 2.718e-14 2.722e-14 -13.566 -13.565 0.001 (0) + O[18O] 1.084e-16 1.086e-16 -15.965 -15.964 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -125.599 -125.599 0.001 (0) +[13C](4) 6.507e-05 + H[13C]O3- 5.249e-05 4.802e-05 -4.280 -4.319 -0.039 (0) + [13C]O2 1.102e-05 1.103e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + H[13C][18O]O2- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.581e-08 4.589e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.121e-08 2.187e-08 -7.506 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.211e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -136.613 -136.612 0.001 (0) +[14C](4) 6.349e-16 + H[14C]O3- 5.129e-16 4.692e-16 -15.290 -15.329 -0.039 (0) + [14C]O2 1.067e-16 1.069e-16 -15.972 -15.971 0.001 (0) + CaH[14C]O3+ 1.083e-17 9.935e-18 -16.965 -17.003 -0.037 (0) + H[14C][18O]O2- 1.023e-18 9.362e-19 -17.990 -18.029 -0.039 (0) + H[14C]O[18O]O- 1.023e-18 9.362e-19 -17.990 -18.029 -0.039 (0) + H[14C]O2[18O]- 1.023e-18 9.362e-19 -17.990 -18.029 -0.039 (0) + Ca[14C]O3 5.937e-19 5.947e-19 -18.226 -18.226 0.001 (0) + [14C]O[18O] 4.438e-19 4.445e-19 -18.353 -18.352 0.001 (0) + [14C]O3-2 3.046e-19 2.134e-19 -18.516 -18.671 -0.155 (0) + CaH[14C]O2[18O]+ 2.161e-20 1.982e-20 -19.665 -19.703 -0.037 (0) + CaH[14C][18O]O2+ 2.161e-20 1.982e-20 -19.665 -19.703 -0.037 (0) + CaH[14C]O[18O]O+ 2.161e-20 1.982e-20 -19.665 -19.703 -0.037 (0) + Ca[14C]O2[18O] 3.554e-21 3.560e-21 -20.449 -20.449 0.001 (0) + H[14C]O[18O]2- 2.042e-21 1.868e-21 -20.690 -20.729 -0.039 (0) + H[14C][18O]2O- 2.042e-21 1.868e-21 -20.690 -20.729 -0.039 (0) + H[14C][18O]O[18O]- 2.042e-21 1.868e-21 -20.690 -20.729 -0.039 (0) + [14C]O2[18O]-2 1.823e-21 1.277e-21 -20.739 -20.894 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.087e-16 + O[18O] 1.084e-16 1.086e-16 -15.965 -15.964 0.001 (0) + [18O]2 1.082e-19 1.084e-19 -18.966 -18.965 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.74 -125.60 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.87 -21.37 -1.50 [14C][18O]2 + [14C]H4(g) -133.75 -136.61 -2.86 [14C]H4 + [14C]O2(g) -14.50 -15.97 -1.47 [14C]O2 + [14C]O[18O](g) -16.88 -18.67 -1.79 [14C]O[18O] + [18O]2(g) -16.67 -18.97 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.03 -12.88 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.18 -7.48 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.97 -4.78 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.87 -10.18 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.78 -123.64 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.26 -39.41 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.67 -13.57 -2.89 O2 + O[18O](g) -13.37 -16.27 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 69. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.21e-02 + Calcite 3.15e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 1.94e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 3.98e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 2.72e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 3.52e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 2.17e-06 3.39e-08 6.77e-05 + Ca[13C]O[18O]2(s) 4.45e-09 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 3.05e-12 4.76e-14 9.50e-11 + Ca[14C]O3(s) 3.40e-15 8.30e-18 1.06e-13 + Ca[14C]O2[18O](s) 2.10e-17 5.11e-20 6.54e-16 + Ca[14C]O[18O]2(s) 4.30e-20 1.05e-22 1.34e-18 + Ca[14C][18O]3(s) 2.94e-23 7.18e-26 9.18e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9867 permil + R(13C) 1.11433e-02 -3.3031 permil + R(14C) 1.07286e-13 9.1238 pmc + R(18O) H2O(l) 1.99520e-03 -4.9882 permil + R(18O) OH- 1.92123e-03 -41.876 permil + R(18O) H3O+ 2.04133e-03 18.02 permil + R(18O) O2(aq) 1.99520e-03 -4.9882 permil + R(13C) CO2(aq) 1.10635e-02 -10.436 permil + R(14C) CO2(aq) 1.05755e-13 8.9936 pmc + R(18O) CO2(aq) 2.07916e-03 36.886 permil + R(18O) HCO3- 1.99520e-03 -4.9882 permil + R(13C) HCO3- 1.11598e-02 -1.8269 permil + R(14C) HCO3- 1.07603e-13 9.1508 pmc + R(18O) CO3-2 1.99520e-03 -4.9882 permil + R(13C) CO3-2 1.11438e-02 -3.2594 permil + R(14C) CO3-2 1.07294e-13 9.1245 pmc + R(18O) Calcite 2.05264e-03 23.658 permil + R(13C) Calcite 1.11819e-02 0.15009 permil + R(14C) Calcite 1.08029e-13 9.1871 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2423e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6424e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.508e-05 6.489e-05 + [14C] 6.265e-16 6.247e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.164 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.531e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.821 -123.820 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 7.040e-40 + H2 3.520e-40 3.526e-40 -39.453 -39.453 0.001 (0) +O(0) 6.695e-14 + O2 3.334e-14 3.339e-14 -13.477 -13.476 0.001 (0) + O[18O] 1.330e-16 1.333e-16 -15.876 -15.875 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -125.777 -125.776 0.001 (0) +[13C](4) 6.508e-05 + H[13C]O3- 5.249e-05 4.802e-05 -4.280 -4.319 -0.039 (0) + [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + H[13C]O[18O]O- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-07 9.581e-08 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.581e-08 4.589e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -136.796 -136.796 0.001 (0) +[14C](4) 6.265e-16 + H[14C]O3- 5.061e-16 4.630e-16 -15.296 -15.334 -0.039 (0) + [14C]O2 1.053e-16 1.055e-16 -15.978 -15.977 0.001 (0) + CaH[14C]O3+ 1.069e-17 9.804e-18 -16.971 -17.009 -0.037 (0) + H[14C][18O]O2- 1.010e-18 9.238e-19 -17.996 -18.034 -0.039 (0) + H[14C]O[18O]O- 1.010e-18 9.238e-19 -17.996 -18.034 -0.039 (0) + H[14C]O2[18O]- 1.010e-18 9.238e-19 -17.996 -18.034 -0.039 (0) + Ca[14C]O3 5.859e-19 5.869e-19 -18.232 -18.231 0.001 (0) + [14C]O[18O] 4.379e-19 4.386e-19 -18.359 -18.358 0.001 (0) + [14C]O3-2 3.006e-19 2.106e-19 -18.522 -18.677 -0.155 (0) + CaH[14C]O2[18O]+ 2.132e-20 1.956e-20 -19.671 -19.709 -0.037 (0) + CaH[14C][18O]O2+ 2.132e-20 1.956e-20 -19.671 -19.709 -0.037 (0) + CaH[14C]O[18O]O+ 2.132e-20 1.956e-20 -19.671 -19.709 -0.037 (0) + Ca[14C]O2[18O] 3.507e-21 3.513e-21 -20.455 -20.454 0.001 (0) + H[14C][18O]2O- 2.015e-21 1.843e-21 -20.696 -20.734 -0.039 (0) + H[14C][18O]O[18O]- 2.015e-21 1.843e-21 -20.696 -20.734 -0.039 (0) + H[14C]O[18O]2- 2.015e-21 1.843e-21 -20.696 -20.734 -0.039 (0) + [14C]O2[18O]-2 1.799e-21 1.260e-21 -20.745 -20.900 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.333e-16 + O[18O] 1.330e-16 1.333e-16 -15.876 -15.875 0.001 (0) + [18O]2 1.327e-19 1.329e-19 -18.877 -18.876 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.92 -125.78 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.87 -21.38 -1.50 [14C][18O]2 + [14C]H4(g) -133.94 -136.80 -2.86 [14C]H4 + [14C]O2(g) -14.51 -15.98 -1.47 [14C]O2 + [14C]O[18O](g) -16.89 -18.68 -1.79 [14C]O[18O] + [18O]2(g) -16.59 -18.88 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.04 -12.88 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.18 -7.48 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.97 -4.78 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.87 -10.18 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.96 -123.82 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.30 -39.45 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.58 -13.48 -2.89 O2 + O[18O](g) -13.28 -16.18 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 70. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.26e-02 + Calcite 3.20e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 1.97e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 4.04e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 2.77e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 3.58e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 2.20e-06 3.39e-08 6.77e-05 + Ca[13C]O[18O]2(s) 4.52e-09 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 3.09e-12 4.76e-14 9.51e-11 + Ca[14C]O3(s) 3.41e-15 8.08e-18 1.05e-13 + Ca[14C]O2[18O](s) 2.10e-17 4.98e-20 6.45e-16 + Ca[14C]O[18O]2(s) 4.31e-20 1.02e-22 1.32e-18 + Ca[14C][18O]3(s) 2.95e-23 6.99e-26 9.06e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9865 permil + R(13C) 1.11435e-02 -3.2782 permil + R(14C) 1.05889e-13 9.005 pmc + R(18O) H2O(l) 1.99520e-03 -4.988 permil + R(18O) OH- 1.92123e-03 -41.875 permil + R(18O) H3O+ 2.04133e-03 18.02 permil + R(18O) O2(aq) 1.99520e-03 -4.988 permil + R(13C) CO2(aq) 1.10638e-02 -10.411 permil + R(14C) CO2(aq) 1.04378e-13 8.8765 pmc + R(18O) CO2(aq) 2.07916e-03 36.886 permil + R(18O) HCO3- 1.99520e-03 -4.988 permil + R(13C) HCO3- 1.11601e-02 -1.802 permil + R(14C) HCO3- 1.06202e-13 9.0316 pmc + R(18O) CO3-2 1.99520e-03 -4.988 permil + R(13C) CO3-2 1.11440e-02 -3.2345 permil + R(14C) CO3-2 1.05897e-13 9.0057 pmc + R(18O) Calcite 2.05264e-03 23.658 permil + R(13C) Calcite 1.11822e-02 0.1751 permil + R(14C) Calcite 1.06623e-13 9.0674 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2501e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6448e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.508e-05 6.489e-05 + [14C] 6.184e-16 6.166e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.175 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.531e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.909 -123.909 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 6.690e-40 + H2 3.345e-40 3.350e-40 -39.476 -39.475 0.001 (0) +O(0) 7.415e-14 + O2 3.693e-14 3.699e-14 -13.433 -13.432 0.001 (0) + O[18O] 1.474e-16 1.476e-16 -15.832 -15.831 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -125.866 -125.865 0.001 (0) +[13C](4) 6.508e-05 + H[13C]O3- 5.249e-05 4.802e-05 -4.280 -4.319 -0.039 (0) + [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + H[13C]O2[18O]- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.581e-08 4.589e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0) + CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -136.891 -136.890 0.001 (0) +[14C](4) 6.184e-16 + H[14C]O3- 4.995e-16 4.570e-16 -15.301 -15.340 -0.039 (0) + [14C]O2 1.039e-16 1.041e-16 -15.983 -15.983 0.001 (0) + CaH[14C]O3+ 1.055e-17 9.676e-18 -16.977 -17.014 -0.037 (0) + H[14C][18O]O2- 9.966e-19 9.118e-19 -18.001 -18.040 -0.039 (0) + H[14C]O[18O]O- 9.966e-19 9.118e-19 -18.001 -18.040 -0.039 (0) + H[14C]O2[18O]- 9.966e-19 9.118e-19 -18.001 -18.040 -0.039 (0) + Ca[14C]O3 5.783e-19 5.792e-19 -18.238 -18.237 0.001 (0) + [14C]O[18O] 4.322e-19 4.329e-19 -18.364 -18.364 0.001 (0) + [14C]O3-2 2.966e-19 2.078e-19 -18.528 -18.682 -0.155 (0) + CaH[14C]O2[18O]+ 2.105e-20 1.931e-20 -19.677 -19.714 -0.037 (0) + CaH[14C][18O]O2+ 2.105e-20 1.931e-20 -19.677 -19.714 -0.037 (0) + CaH[14C]O[18O]O+ 2.105e-20 1.931e-20 -19.677 -19.714 -0.037 (0) + Ca[14C]O2[18O] 3.461e-21 3.467e-21 -20.461 -20.460 0.001 (0) + H[14C][18O]O[18O]- 1.989e-21 1.819e-21 -20.701 -20.740 -0.039 (0) + H[14C]O[18O]2- 1.989e-21 1.819e-21 -20.701 -20.740 -0.039 (0) + H[14C][18O]2O- 1.989e-21 1.819e-21 -20.701 -20.740 -0.039 (0) + [14C]O2[18O]-2 1.776e-21 1.244e-21 -20.751 -20.905 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.476e-16 + O[18O] 1.474e-16 1.476e-16 -15.832 -15.831 0.001 (0) + [18O]2 1.470e-19 1.472e-19 -18.833 -18.832 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.00 -125.86 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.88 -21.38 -1.50 [14C][18O]2 + [14C]H4(g) -134.03 -136.89 -2.86 [14C]H4 + [14C]O2(g) -14.51 -15.98 -1.47 [14C]O2 + [14C]O[18O](g) -16.90 -18.68 -1.79 [14C]O[18O] + [18O]2(g) -16.54 -18.83 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.04 -12.89 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.19 -7.49 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.98 -4.79 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.88 -10.19 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.05 -123.91 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.32 -39.47 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.54 -13.43 -2.89 O2 + O[18O](g) -13.24 -16.13 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 71. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.31e-02 + Calcite 3.25e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 2.00e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 4.11e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 2.81e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 3.63e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 2.24e-06 3.39e-08 6.77e-05 + Ca[13C]O[18O]2(s) 4.59e-09 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 3.14e-12 4.76e-14 9.51e-11 + Ca[14C]O3(s) 3.42e-15 7.88e-18 1.03e-13 + Ca[14C]O2[18O](s) 2.11e-17 4.85e-20 6.37e-16 + Ca[14C]O[18O]2(s) 4.32e-20 9.96e-23 1.31e-18 + Ca[14C][18O]3(s) 2.96e-23 6.81e-26 8.95e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9864 permil + R(13C) 1.11438e-02 -3.2539 permil + R(14C) 1.04528e-13 8.8893 pmc + R(18O) H2O(l) 1.99520e-03 -4.9879 permil + R(18O) OH- 1.92123e-03 -41.875 permil + R(18O) H3O+ 2.04133e-03 18.02 permil + R(18O) O2(aq) 1.99520e-03 -4.9879 permil + R(13C) CO2(aq) 1.10641e-02 -10.387 permil + R(14C) CO2(aq) 1.03036e-13 8.7624 pmc + R(18O) CO2(aq) 2.07916e-03 36.886 permil + R(18O) HCO3- 1.99520e-03 -4.9879 permil + R(13C) HCO3- 1.11603e-02 -1.7777 permil + R(14C) HCO3- 1.04837e-13 8.9156 pmc + R(18O) CO3-2 1.99520e-03 -4.9879 permil + R(13C) CO3-2 1.11443e-02 -3.2102 permil + R(14C) CO3-2 1.04536e-13 8.89 pmc + R(18O) Calcite 2.05264e-03 23.659 permil + R(13C) Calcite 1.11824e-02 0.19946 permil + R(14C) Calcite 1.05253e-13 8.9509 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2512e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -8.8818e-13 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7302e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.508e-05 6.489e-05 + [14C] 6.104e-16 6.087e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.174 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.531e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.900 -123.900 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 6.724e-40 + H2 3.362e-40 3.368e-40 -39.473 -39.473 0.001 (0) +O(0) 7.339e-14 + O2 3.655e-14 3.661e-14 -13.437 -13.436 0.001 (0) + O[18O] 1.458e-16 1.461e-16 -15.836 -15.835 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -125.857 -125.856 0.001 (0) +[13C](4) 6.508e-05 + H[13C]O3- 5.249e-05 4.802e-05 -4.280 -4.319 -0.039 (0) + [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.108e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + H[13C][18O]O2- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.582e-08 4.589e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.642e-10 3.648e-10 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -136.887 -136.887 0.001 (0) +[14C](4) 6.104e-16 + H[14C]O3- 4.931e-16 4.511e-16 -15.307 -15.346 -0.039 (0) + [14C]O2 1.026e-16 1.028e-16 -15.989 -15.988 0.001 (0) + CaH[14C]O3+ 1.041e-17 9.552e-18 -16.982 -17.020 -0.037 (0) + H[14C][18O]O2- 9.838e-19 9.001e-19 -18.007 -18.046 -0.039 (0) + H[14C]O[18O]O- 9.838e-19 9.001e-19 -18.007 -18.046 -0.039 (0) + H[14C]O2[18O]- 9.838e-19 9.001e-19 -18.007 -18.046 -0.039 (0) + Ca[14C]O3 5.708e-19 5.718e-19 -18.243 -18.243 0.001 (0) + [14C]O[18O] 4.267e-19 4.274e-19 -18.370 -18.369 0.001 (0) + [14C]O3-2 2.928e-19 2.051e-19 -18.533 -18.688 -0.155 (0) + CaH[14C]O2[18O]+ 2.078e-20 1.906e-20 -19.682 -19.720 -0.037 (0) + CaH[14C][18O]O2+ 2.078e-20 1.906e-20 -19.682 -19.720 -0.037 (0) + CaH[14C]O[18O]O+ 2.078e-20 1.906e-20 -19.682 -19.720 -0.037 (0) + Ca[14C]O2[18O] 3.417e-21 3.422e-21 -20.466 -20.466 0.001 (0) + H[14C]O[18O]2- 1.963e-21 1.796e-21 -20.707 -20.746 -0.039 (0) + H[14C][18O]2O- 1.963e-21 1.796e-21 -20.707 -20.746 -0.039 (0) + H[14C][18O]O[18O]- 1.963e-21 1.796e-21 -20.707 -20.746 -0.039 (0) + [14C]O2[18O]-2 1.753e-21 1.228e-21 -20.756 -20.911 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.461e-16 + O[18O] 1.458e-16 1.461e-16 -15.836 -15.835 0.001 (0) + [18O]2 1.455e-19 1.457e-19 -18.837 -18.836 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.00 -125.86 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.88 -21.39 -1.50 [14C][18O]2 + [14C]H4(g) -134.03 -136.89 -2.86 [14C]H4 + [14C]O2(g) -14.52 -15.99 -1.47 [14C]O2 + [14C]O[18O](g) -16.90 -18.69 -1.79 [14C]O[18O] + [18O]2(g) -16.55 -18.84 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.05 -12.89 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.20 -7.49 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.99 -4.79 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.88 -10.19 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.04 -123.90 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.32 -39.47 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.54 -13.44 -2.89 O2 + O[18O](g) -13.24 -16.14 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 72. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.36e-02 + Calcite 3.30e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 2.03e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 4.17e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 2.85e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 3.69e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 2.27e-06 3.39e-08 6.77e-05 + Ca[13C]O[18O]2(s) 4.66e-09 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 3.19e-12 4.76e-14 9.51e-11 + Ca[14C]O3(s) 3.43e-15 7.68e-18 1.02e-13 + Ca[14C]O2[18O](s) 2.11e-17 4.73e-20 6.29e-16 + Ca[14C]O[18O]2(s) 4.33e-20 9.70e-23 1.29e-18 + Ca[14C][18O]3(s) 2.96e-23 6.64e-26 8.83e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9862 permil + R(13C) 1.11441e-02 -3.2302 permil + R(14C) 1.03202e-13 8.7765 pmc + R(18O) H2O(l) 1.99520e-03 -4.9878 permil + R(18O) OH- 1.92123e-03 -41.875 permil + R(18O) H3O+ 2.04133e-03 18.02 permil + R(18O) O2(aq) 1.99520e-03 -4.9878 permil + R(13C) CO2(aq) 1.10643e-02 -10.364 permil + R(14C) CO2(aq) 1.01729e-13 8.6512 pmc + R(18O) CO2(aq) 2.07916e-03 36.886 permil + R(18O) HCO3- 1.99520e-03 -4.9878 permil + R(13C) HCO3- 1.11606e-02 -1.754 permil + R(14C) HCO3- 1.03507e-13 8.8024 pmc + R(18O) CO3-2 1.99520e-03 -4.9878 permil + R(13C) CO3-2 1.11446e-02 -3.1865 permil + R(14C) CO3-2 1.03210e-13 8.7772 pmc + R(18O) Calcite 2.05264e-03 23.659 permil + R(13C) Calcite 1.11827e-02 0.22321 permil + R(14C) Calcite 1.03917e-13 8.8373 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2539e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5431e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.508e-05 6.489e-05 + [14C] 6.027e-16 6.009e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.142 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.531e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 7 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.649 -123.649 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 7.770e-40 + H2 3.885e-40 3.891e-40 -39.411 -39.410 0.001 (0) +O(0) 5.497e-14 + O2 2.738e-14 2.742e-14 -13.563 -13.562 0.001 (0) + O[18O] 1.092e-16 1.094e-16 -15.962 -15.961 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -125.606 -125.605 0.001 (0) +[13C](4) 6.508e-05 + H[13C]O3- 5.249e-05 4.803e-05 -4.280 -4.319 -0.039 (0) + [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + H[13C]O[18O]O- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.582e-08 4.589e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -136.642 -136.641 0.001 (0) +[14C](4) 6.027e-16 + H[14C]O3- 4.868e-16 4.454e-16 -15.313 -15.351 -0.039 (0) + [14C]O2 1.013e-16 1.015e-16 -15.994 -15.994 0.001 (0) + CaH[14C]O3+ 1.028e-17 9.431e-18 -16.988 -17.025 -0.037 (0) + H[14C][18O]O2- 9.714e-19 8.887e-19 -18.013 -18.051 -0.039 (0) + H[14C]O[18O]O- 9.714e-19 8.887e-19 -18.013 -18.051 -0.039 (0) + H[14C]O2[18O]- 9.714e-19 8.887e-19 -18.013 -18.051 -0.039 (0) + Ca[14C]O3 5.636e-19 5.645e-19 -18.249 -18.248 0.001 (0) + [14C]O[18O] 4.212e-19 4.219e-19 -18.375 -18.375 0.001 (0) + [14C]O3-2 2.891e-19 2.025e-19 -18.539 -18.693 -0.155 (0) + CaH[14C]O2[18O]+ 2.051e-20 1.882e-20 -19.688 -19.725 -0.037 (0) + CaH[14C][18O]O2+ 2.051e-20 1.882e-20 -19.688 -19.725 -0.037 (0) + CaH[14C]O[18O]O+ 2.051e-20 1.882e-20 -19.688 -19.725 -0.037 (0) + Ca[14C]O2[18O] 3.373e-21 3.379e-21 -20.472 -20.471 0.001 (0) + H[14C][18O]2O- 1.938e-21 1.773e-21 -20.713 -20.751 -0.039 (0) + H[14C][18O]O[18O]- 1.938e-21 1.773e-21 -20.713 -20.751 -0.039 (0) + H[14C]O[18O]2- 1.938e-21 1.773e-21 -20.713 -20.751 -0.039 (0) + [14C]O2[18O]-2 1.730e-21 1.212e-21 -20.762 -20.916 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.095e-16 + O[18O] 1.092e-16 1.094e-16 -15.962 -15.961 0.001 (0) + [18O]2 1.090e-19 1.092e-19 -18.963 -18.962 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.74 -125.60 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.89 -21.39 -1.50 [14C][18O]2 + [14C]H4(g) -133.78 -136.64 -2.86 [14C]H4 + [14C]O2(g) -14.52 -15.99 -1.47 [14C]O2 + [14C]O[18O](g) -16.91 -18.69 -1.79 [14C]O[18O] + [18O]2(g) -16.67 -18.96 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.05 -12.90 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.20 -7.50 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.99 -4.80 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.89 -10.20 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.79 -123.65 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.26 -39.41 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.67 -13.56 -2.89 O2 + O[18O](g) -13.37 -16.26 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 73. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.41e-02 + Calcite 3.35e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 2.06e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 4.23e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 2.89e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 3.74e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 2.31e-06 3.39e-08 6.77e-05 + Ca[13C]O[18O]2(s) 4.73e-09 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 3.24e-12 4.76e-14 9.51e-11 + Ca[14C]O3(s) 3.43e-15 7.48e-18 1.01e-13 + Ca[14C]O2[18O](s) 2.12e-17 4.61e-20 6.21e-16 + Ca[14C]O[18O]2(s) 4.34e-20 9.46e-23 1.27e-18 + Ca[14C][18O]3(s) 2.97e-23 6.47e-26 8.72e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9861 permil + R(13C) 1.11443e-02 -3.2072 permil + R(14C) 1.01909e-13 8.6665 pmc + R(18O) H2O(l) 1.99520e-03 -4.9876 permil + R(18O) OH- 1.92123e-03 -41.875 permil + R(18O) H3O+ 2.04133e-03 18.02 permil + R(18O) O2(aq) 1.99520e-03 -4.9876 permil + R(13C) CO2(aq) 1.10646e-02 -10.341 permil + R(14C) CO2(aq) 1.00454e-13 8.5428 pmc + R(18O) CO2(aq) 2.07916e-03 36.887 permil + R(18O) HCO3- 1.99520e-03 -4.9876 permil + R(13C) HCO3- 1.11608e-02 -1.7309 permil + R(14C) HCO3- 1.02210e-13 8.6921 pmc + R(18O) CO3-2 1.99520e-03 -4.9876 permil + R(13C) CO3-2 1.11448e-02 -3.1635 permil + R(14C) CO3-2 1.01917e-13 8.6672 pmc + R(18O) Calcite 2.05264e-03 23.659 permil + R(13C) Calcite 1.11830e-02 0.24636 permil + R(14C) Calcite 1.02615e-13 8.7266 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2423e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5956e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.508e-05 6.489e-05 + [14C] 5.951e-16 5.934e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.138 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.531e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.615 -123.614 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 7.925e-40 + H2 3.962e-40 3.969e-40 -39.402 -39.401 0.001 (0) +O(0) 5.284e-14 + O2 2.631e-14 2.636e-14 -13.580 -13.579 0.001 (0) + O[18O] 1.050e-16 1.052e-16 -15.979 -15.978 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -125.571 -125.570 0.001 (0) +[13C](4) 6.508e-05 + H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.319 -0.039 (0) + [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + H[13C]O2[18O]- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.582e-08 4.589e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0) + CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -136.613 -136.612 0.001 (0) +[14C](4) 5.951e-16 + H[14C]O3- 4.807e-16 4.398e-16 -15.318 -15.357 -0.039 (0) + [14C]O2 1.000e-16 1.002e-16 -16.000 -15.999 0.001 (0) + CaH[14C]O3+ 1.015e-17 9.313e-18 -16.993 -17.031 -0.037 (0) + H[14C][18O]O2- 9.592e-19 8.775e-19 -18.018 -18.057 -0.039 (0) + H[14C]O[18O]O- 9.592e-19 8.775e-19 -18.018 -18.057 -0.039 (0) + H[14C]O2[18O]- 9.592e-19 8.775e-19 -18.018 -18.057 -0.039 (0) + Ca[14C]O3 5.565e-19 5.574e-19 -18.255 -18.254 0.001 (0) + [14C]O[18O] 4.160e-19 4.167e-19 -18.381 -18.380 0.001 (0) + [14C]O3-2 2.855e-19 2.000e-19 -18.544 -18.699 -0.155 (0) + CaH[14C]O2[18O]+ 2.025e-20 1.858e-20 -19.693 -19.731 -0.037 (0) + CaH[14C][18O]O2+ 2.025e-20 1.858e-20 -19.693 -19.731 -0.037 (0) + CaH[14C]O[18O]O+ 2.025e-20 1.858e-20 -19.693 -19.731 -0.037 (0) + Ca[14C]O2[18O] 3.331e-21 3.337e-21 -20.477 -20.477 0.001 (0) + H[14C][18O]O[18O]- 1.914e-21 1.751e-21 -20.718 -20.757 -0.039 (0) + H[14C]O[18O]2- 1.914e-21 1.751e-21 -20.718 -20.757 -0.039 (0) + H[14C][18O]2O- 1.914e-21 1.751e-21 -20.718 -20.757 -0.039 (0) + [14C]O2[18O]-2 1.709e-21 1.197e-21 -20.767 -20.922 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.052e-16 + O[18O] 1.050e-16 1.052e-16 -15.979 -15.978 0.001 (0) + [18O]2 1.048e-19 1.049e-19 -18.980 -18.979 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.71 -125.57 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.90 -21.40 -1.50 [14C][18O]2 + [14C]H4(g) -133.75 -136.61 -2.86 [14C]H4 + [14C]O2(g) -14.53 -16.00 -1.47 [14C]O2 + [14C]O[18O](g) -16.91 -18.70 -1.79 [14C]O[18O] + [18O]2(g) -16.69 -18.98 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.06 -12.90 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.21 -7.50 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.00 -4.80 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.89 -10.20 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.75 -123.61 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.25 -39.40 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.69 -13.58 -2.89 O2 + O[18O](g) -13.39 -16.28 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 74. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.46e-02 + Calcite 3.40e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 2.09e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 4.29e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 2.94e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 3.80e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 2.34e-06 3.39e-08 6.77e-05 + Ca[13C]O[18O]2(s) 4.80e-09 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 3.28e-12 4.76e-14 9.51e-11 + Ca[14C]O3(s) 3.44e-15 7.30e-18 9.96e-14 + Ca[14C]O2[18O](s) 2.12e-17 4.49e-20 6.13e-16 + Ca[14C]O[18O]2(s) 4.35e-20 9.23e-23 1.26e-18 + Ca[14C][18O]3(s) 2.98e-23 6.31e-26 8.61e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.986 permil + R(13C) 1.11446e-02 -3.1847 permil + R(14C) 1.00648e-13 8.5593 pmc + R(18O) H2O(l) 1.99520e-03 -4.9875 permil + R(18O) OH- 1.92123e-03 -41.875 permil + R(18O) H3O+ 2.04133e-03 18.02 permil + R(18O) O2(aq) 1.99520e-03 -4.9875 permil + R(13C) CO2(aq) 1.10648e-02 -10.318 permil + R(14C) CO2(aq) 9.92111e-14 8.4371 pmc + R(18O) CO2(aq) 2.07917e-03 36.887 permil + R(18O) HCO3- 1.99520e-03 -4.9875 permil + R(13C) HCO3- 1.11611e-02 -1.7083 permil + R(14C) HCO3- 1.00945e-13 8.5846 pmc + R(18O) CO3-2 1.99520e-03 -4.9875 permil + R(13C) CO3-2 1.11451e-02 -3.141 permil + R(14C) CO3-2 1.00655e-13 8.5599 pmc + R(18O) Calcite 2.05264e-03 23.659 permil + R(13C) Calcite 1.11832e-02 0.26894 permil + R(14C) Calcite 1.01345e-13 8.6186 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2603e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6711e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.508e-05 6.489e-05 + [14C] 5.878e-16 5.861e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.144 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.531e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.667 -123.666 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 7.691e-40 + H2 3.846e-40 3.852e-40 -39.415 -39.414 0.001 (0) +O(0) 5.609e-14 + O2 2.794e-14 2.798e-14 -13.554 -13.553 0.001 (0) + O[18O] 1.115e-16 1.117e-16 -15.953 -15.952 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -125.623 -125.622 0.001 (0) +[13C](4) 6.508e-05 + H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.319 -0.039 (0) + [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + H[13C][18O]O2- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.582e-08 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.582e-08 4.589e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -136.670 -136.670 0.001 (0) +[14C](4) 5.878e-16 + H[14C]O3- 4.748e-16 4.344e-16 -15.323 -15.362 -0.039 (0) + [14C]O2 9.879e-17 9.896e-17 -16.005 -16.005 0.001 (0) + CaH[14C]O3+ 1.003e-17 9.197e-18 -16.999 -17.036 -0.037 (0) + H[14C][18O]O2- 9.473e-19 8.667e-19 -18.024 -18.062 -0.039 (0) + H[14C]O[18O]O- 9.473e-19 8.667e-19 -18.024 -18.062 -0.039 (0) + H[14C]O2[18O]- 9.473e-19 8.667e-19 -18.024 -18.062 -0.039 (0) + Ca[14C]O3 5.496e-19 5.505e-19 -18.260 -18.259 0.001 (0) + [14C]O[18O] 4.108e-19 4.115e-19 -18.386 -18.386 0.001 (0) + [14C]O3-2 2.820e-19 1.975e-19 -18.550 -18.704 -0.155 (0) + CaH[14C]O2[18O]+ 2.000e-20 1.835e-20 -19.699 -19.736 -0.037 (0) + CaH[14C][18O]O2+ 2.000e-20 1.835e-20 -19.699 -19.736 -0.037 (0) + CaH[14C]O[18O]O+ 2.000e-20 1.835e-20 -19.699 -19.736 -0.037 (0) + Ca[14C]O2[18O] 3.290e-21 3.295e-21 -20.483 -20.482 0.001 (0) + H[14C]O[18O]2- 1.890e-21 1.729e-21 -20.724 -20.762 -0.039 (0) + H[14C][18O]2O- 1.890e-21 1.729e-21 -20.724 -20.762 -0.039 (0) + H[14C][18O]O[18O]- 1.890e-21 1.729e-21 -20.724 -20.762 -0.039 (0) + [14C]O2[18O]-2 1.688e-21 1.182e-21 -20.773 -20.927 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.117e-16 + O[18O] 1.115e-16 1.117e-16 -15.953 -15.952 0.001 (0) + [18O]2 1.112e-19 1.114e-19 -18.954 -18.953 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.76 -125.62 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.90 -21.40 -1.50 [14C][18O]2 + [14C]H4(g) -133.81 -136.67 -2.86 [14C]H4 + [14C]O2(g) -14.54 -16.00 -1.47 [14C]O2 + [14C]O[18O](g) -16.92 -18.70 -1.79 [14C]O[18O] + [18O]2(g) -16.66 -18.95 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.06 -12.91 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.21 -7.51 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.00 -4.81 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.90 -10.21 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.81 -123.67 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.26 -39.41 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.66 -13.55 -2.89 O2 + O[18O](g) -13.36 -16.25 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 75. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.51e-02 + Calcite 3.45e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 2.12e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 4.36e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 2.98e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 3.85e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 2.37e-06 3.39e-08 6.77e-05 + Ca[13C]O[18O]2(s) 4.87e-09 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 3.33e-12 4.76e-14 9.51e-11 + Ca[14C]O3(s) 3.45e-15 7.12e-18 9.84e-14 + Ca[14C]O2[18O](s) 2.12e-17 4.38e-20 6.06e-16 + Ca[14C]O[18O]2(s) 4.36e-20 9.00e-23 1.24e-18 + Ca[14C][18O]3(s) 2.98e-23 6.16e-26 8.51e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9858 permil + R(13C) 1.11448e-02 -3.1627 permil + R(14C) 9.94173e-14 8.4547 pmc + R(18O) H2O(l) 1.99520e-03 -4.9873 permil + R(18O) OH- 1.92123e-03 -41.875 permil + R(18O) H3O+ 2.04133e-03 18.021 permil + R(18O) O2(aq) 1.99520e-03 -4.9873 permil + R(13C) CO2(aq) 1.10651e-02 -10.297 permil + R(14C) CO2(aq) 9.79984e-14 8.334 pmc + R(18O) CO2(aq) 2.07917e-03 36.887 permil + R(18O) HCO3- 1.99520e-03 -4.9873 permil + R(13C) HCO3- 1.11613e-02 -1.6863 permil + R(14C) HCO3- 9.97109e-14 8.4796 pmc + R(18O) CO3-2 1.99520e-03 -4.9873 permil + R(13C) CO3-2 1.11453e-02 -3.119 permil + R(14C) CO3-2 9.94249e-14 8.4553 pmc + R(18O) Calcite 2.05264e-03 23.659 permil + R(13C) Calcite 1.11835e-02 0.29097 permil + R(14C) Calcite 1.00106e-13 8.5133 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2484e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 1.1102e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5579e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.508e-05 6.489e-05 + [14C] 5.806e-16 5.789e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.093 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.531e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 7 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.254 -123.253 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 9.755e-40 + H2 4.878e-40 4.886e-40 -39.312 -39.311 0.001 (0) +O(0) 3.487e-14 + O2 1.736e-14 1.739e-14 -13.760 -13.760 0.001 (0) + O[18O] 6.929e-17 6.940e-17 -16.159 -16.159 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -125.210 -125.209 0.001 (0) +[13C](4) 6.508e-05 + H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.319 -0.039 (0) + [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + H[13C]O[18O]O- 1.047e-07 9.583e-08 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.583e-08 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-07 9.583e-08 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.582e-08 4.589e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -136.263 -136.262 0.001 (0) +[14C](4) 5.806e-16 + H[14C]O3- 4.690e-16 4.291e-16 -15.329 -15.367 -0.039 (0) + [14C]O2 9.759e-17 9.775e-17 -16.011 -16.010 0.001 (0) + CaH[14C]O3+ 9.904e-18 9.085e-18 -17.004 -17.042 -0.037 (0) + H[14C][18O]O2- 9.357e-19 8.561e-19 -18.029 -18.067 -0.039 (0) + H[14C]O[18O]O- 9.357e-19 8.561e-19 -18.029 -18.067 -0.039 (0) + H[14C]O2[18O]- 9.357e-19 8.561e-19 -18.029 -18.067 -0.039 (0) + Ca[14C]O3 5.429e-19 5.438e-19 -18.265 -18.265 0.001 (0) + [14C]O[18O] 4.058e-19 4.065e-19 -18.392 -18.391 0.001 (0) + [14C]O3-2 2.785e-19 1.951e-19 -18.555 -18.710 -0.155 (0) + CaH[14C]O2[18O]+ 1.976e-20 1.813e-20 -19.704 -19.742 -0.037 (0) + CaH[14C][18O]O2+ 1.976e-20 1.813e-20 -19.704 -19.742 -0.037 (0) + CaH[14C]O[18O]O+ 1.976e-20 1.813e-20 -19.704 -19.742 -0.037 (0) + Ca[14C]O2[18O] 3.250e-21 3.255e-21 -20.488 -20.487 0.001 (0) + H[14C][18O]2O- 1.867e-21 1.708e-21 -20.729 -20.768 -0.039 (0) + H[14C][18O]O[18O]- 1.867e-21 1.708e-21 -20.729 -20.768 -0.039 (0) + H[14C]O[18O]2- 1.867e-21 1.708e-21 -20.729 -20.768 -0.039 (0) + [14C]O2[18O]-2 1.667e-21 1.168e-21 -20.778 -20.933 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 6.943e-17 + O[18O] 6.929e-17 6.940e-17 -16.159 -16.159 0.001 (0) + [18O]2 6.912e-20 6.924e-20 -19.160 -19.160 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.35 -125.21 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.91 -21.41 -1.50 [14C][18O]2 + [14C]H4(g) -133.40 -136.26 -2.86 [14C]H4 + [14C]O2(g) -14.54 -16.01 -1.47 [14C]O2 + [14C]O[18O](g) -16.92 -18.71 -1.79 [14C]O[18O] + [18O]2(g) -16.87 -19.16 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.07 -12.92 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.22 -7.52 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.01 -4.82 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.91 -10.22 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.39 -123.25 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.16 -39.31 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.87 -13.76 -2.89 O2 + O[18O](g) -13.57 -16.46 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 76. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.56e-02 + Calcite 3.49e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 2.15e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 4.42e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 3.02e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 3.91e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 2.41e-06 3.39e-08 6.77e-05 + Ca[13C]O[18O]2(s) 4.94e-09 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 3.38e-12 4.76e-14 9.51e-11 + Ca[14C]O3(s) 3.46e-15 6.95e-18 9.72e-14 + Ca[14C]O2[18O](s) 2.13e-17 4.28e-20 5.99e-16 + Ca[14C]O[18O]2(s) 4.37e-20 8.78e-23 1.23e-18 + Ca[14C][18O]3(s) 2.99e-23 6.01e-26 8.41e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9857 permil + R(13C) 1.11451e-02 -3.1413 permil + R(14C) 9.82167e-14 8.3526 pmc + R(18O) H2O(l) 1.99520e-03 -4.9872 permil + R(18O) OH- 1.92123e-03 -41.875 permil + R(18O) H3O+ 2.04134e-03 18.021 permil + R(18O) O2(aq) 1.99520e-03 -4.9872 permil + R(13C) CO2(aq) 1.10653e-02 -10.275 permil + R(14C) CO2(aq) 9.68149e-14 8.2333 pmc + R(18O) CO2(aq) 2.07917e-03 36.887 permil + R(18O) HCO3- 1.99520e-03 -4.9872 permil + R(13C) HCO3- 1.11616e-02 -1.6649 permil + R(14C) HCO3- 9.85068e-14 8.3772 pmc + R(18O) CO3-2 1.99520e-03 -4.9872 permil + R(13C) CO3-2 1.11456e-02 -3.0976 permil + R(14C) CO3-2 9.82243e-14 8.3532 pmc + R(18O) Calcite 2.05264e-03 23.659 permil + R(13C) Calcite 1.11837e-02 0.31246 permil + R(14C) Calcite 9.88974e-14 8.4104 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2918e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7667e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.509e-05 6.490e-05 + [14C] 5.736e-16 5.719e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.078 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.531e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.136 -123.135 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 1.044e-39 + H2 5.220e-40 5.229e-40 -39.282 -39.282 0.001 (0) +O(0) 3.044e-14 + O2 1.516e-14 1.518e-14 -13.819 -13.819 0.001 (0) + O[18O] 6.049e-17 6.059e-17 -16.218 -16.218 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -125.092 -125.091 0.001 (0) +[13C](4) 6.509e-05 + H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.318 -0.039 (0) + [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + H[13C]O2[18O]- 1.047e-07 9.583e-08 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-07 9.583e-08 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.583e-08 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.582e-08 4.590e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0) + CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -136.150 -136.149 0.001 (0) +[14C](4) 5.736e-16 + H[14C]O3- 4.633e-16 4.239e-16 -15.334 -15.373 -0.039 (0) + [14C]O2 9.641e-17 9.657e-17 -16.016 -16.015 0.001 (0) + CaH[14C]O3+ 9.784e-18 8.975e-18 -17.009 -17.047 -0.037 (0) + H[14C][18O]O2- 9.244e-19 8.457e-19 -18.034 -18.073 -0.039 (0) + H[14C]O[18O]O- 9.244e-19 8.457e-19 -18.034 -18.073 -0.039 (0) + H[14C]O2[18O]- 9.244e-19 8.457e-19 -18.034 -18.073 -0.039 (0) + Ca[14C]O3 5.364e-19 5.372e-19 -18.271 -18.270 0.001 (0) + [14C]O[18O] 4.009e-19 4.016e-19 -18.397 -18.396 0.001 (0) + [14C]O3-2 2.751e-19 1.928e-19 -18.560 -18.715 -0.155 (0) + CaH[14C]O2[18O]+ 1.952e-20 1.791e-20 -19.709 -19.747 -0.037 (0) + CaH[14C][18O]O2+ 1.952e-20 1.791e-20 -19.709 -19.747 -0.037 (0) + CaH[14C]O[18O]O+ 1.952e-20 1.791e-20 -19.709 -19.747 -0.037 (0) + Ca[14C]O2[18O] 3.210e-21 3.216e-21 -20.493 -20.493 0.001 (0) + H[14C][18O]O[18O]- 1.844e-21 1.687e-21 -20.734 -20.773 -0.039 (0) + H[14C]O[18O]2- 1.844e-21 1.687e-21 -20.734 -20.773 -0.039 (0) + H[14C][18O]2O- 1.844e-21 1.687e-21 -20.734 -20.773 -0.039 (0) + [14C]O2[18O]-2 1.647e-21 1.154e-21 -20.783 -20.938 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 6.061e-17 + O[18O] 6.049e-17 6.059e-17 -16.218 -16.218 0.001 (0) + [18O]2 6.035e-20 6.045e-20 -19.219 -19.219 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.23 -125.09 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.91 -21.42 -1.50 [14C][18O]2 + [14C]H4(g) -133.29 -136.15 -2.86 [14C]H4 + [14C]O2(g) -14.55 -16.02 -1.47 [14C]O2 + [14C]O[18O](g) -16.93 -18.72 -1.79 [14C]O[18O] + [18O]2(g) -16.93 -19.22 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.08 -12.92 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.22 -7.52 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.01 -4.82 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.91 -10.22 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.28 -123.14 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.13 -39.28 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.93 -13.82 -2.89 O2 + O[18O](g) -13.63 -16.52 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 77. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.61e-02 + Calcite 3.54e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 2.18e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 4.48e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 3.06e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 3.96e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 2.44e-06 3.39e-08 6.77e-05 + Ca[13C]O[18O]2(s) 5.01e-09 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 3.43e-12 4.76e-14 9.51e-11 + Ca[14C]O3(s) 3.46e-15 6.78e-18 9.60e-14 + Ca[14C]O2[18O](s) 2.13e-17 4.18e-20 5.91e-16 + Ca[14C]O[18O]2(s) 4.38e-20 8.57e-23 1.21e-18 + Ca[14C][18O]3(s) 2.99e-23 5.87e-26 8.31e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9856 permil + R(13C) 1.11453e-02 -3.1204 permil + R(14C) 9.70448e-14 8.2529 pmc + R(18O) H2O(l) 1.99520e-03 -4.9871 permil + R(18O) OH- 1.92123e-03 -41.875 permil + R(18O) H3O+ 2.04134e-03 18.021 permil + R(18O) O2(aq) 1.99520e-03 -4.9871 permil + R(13C) CO2(aq) 1.10656e-02 -10.255 permil + R(14C) CO2(aq) 9.56597e-14 8.1351 pmc + R(18O) CO2(aq) 2.07917e-03 36.887 permil + R(18O) HCO3- 1.99520e-03 -4.9871 permil + R(13C) HCO3- 1.11618e-02 -1.644 permil + R(14C) HCO3- 9.73314e-14 8.2773 pmc + R(18O) CO3-2 1.99520e-03 -4.9871 permil + R(13C) CO3-2 1.11458e-02 -3.0767 permil + R(14C) CO3-2 9.70523e-14 8.2535 pmc + R(18O) Calcite 2.05264e-03 23.659 permil + R(13C) Calcite 1.11839e-02 0.33345 permil + R(14C) Calcite 9.77174e-14 8.3101 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2666e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6108e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.509e-05 6.490e-05 + [14C] 5.667e-16 5.651e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.084 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.531e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.184 -123.183 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 1.016e-39 + H2 5.078e-40 5.087e-40 -39.294 -39.294 0.001 (0) +O(0) 3.217e-14 + O2 1.602e-14 1.605e-14 -13.795 -13.795 0.001 (0) + O[18O] 6.393e-17 6.403e-17 -16.194 -16.194 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -125.140 -125.139 0.001 (0) +[13C](4) 6.509e-05 + H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.318 -0.039 (0) + [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + H[13C][18O]O2- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.582e-08 4.590e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -136.203 -136.203 0.001 (0) +[14C](4) 5.667e-16 + H[14C]O3- 4.578e-16 4.188e-16 -15.339 -15.378 -0.039 (0) + [14C]O2 9.526e-17 9.541e-17 -16.021 -16.020 0.001 (0) + CaH[14C]O3+ 9.667e-18 8.868e-18 -17.015 -17.052 -0.037 (0) + H[14C][18O]O2- 9.134e-19 8.356e-19 -18.039 -18.078 -0.039 (0) + H[14C]O[18O]O- 9.134e-19 8.356e-19 -18.039 -18.078 -0.039 (0) + H[14C]O2[18O]- 9.134e-19 8.356e-19 -18.039 -18.078 -0.039 (0) + Ca[14C]O3 5.300e-19 5.308e-19 -18.276 -18.275 0.001 (0) + [14C]O[18O] 3.961e-19 3.968e-19 -18.402 -18.401 0.001 (0) + [14C]O3-2 2.719e-19 1.905e-19 -18.566 -18.720 -0.155 (0) + CaH[14C]O2[18O]+ 1.929e-20 1.769e-20 -19.715 -19.752 -0.037 (0) + CaH[14C][18O]O2+ 1.929e-20 1.769e-20 -19.715 -19.752 -0.037 (0) + CaH[14C]O[18O]O+ 1.929e-20 1.769e-20 -19.715 -19.752 -0.037 (0) + Ca[14C]O2[18O] 3.172e-21 3.177e-21 -20.499 -20.498 0.001 (0) + H[14C]O[18O]2- 1.822e-21 1.667e-21 -20.739 -20.778 -0.039 (0) + H[14C][18O]2O- 1.822e-21 1.667e-21 -20.739 -20.778 -0.039 (0) + H[14C][18O]O[18O]- 1.822e-21 1.667e-21 -20.739 -20.778 -0.039 (0) + [14C]O2[18O]-2 1.627e-21 1.140e-21 -20.789 -20.943 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 6.406e-17 + O[18O] 6.393e-17 6.403e-17 -16.194 -16.194 0.001 (0) + [18O]2 6.378e-20 6.388e-20 -19.195 -19.195 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.28 -125.14 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.92 -21.42 -1.50 [14C][18O]2 + [14C]H4(g) -133.34 -136.20 -2.86 [14C]H4 + [14C]O2(g) -14.55 -16.02 -1.47 [14C]O2 + [14C]O[18O](g) -16.93 -18.72 -1.79 [14C]O[18O] + [18O]2(g) -16.90 -19.19 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.08 -12.93 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.23 -7.53 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.02 -4.83 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.92 -10.23 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.32 -123.18 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.14 -39.29 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.90 -13.79 -2.89 O2 + O[18O](g) -13.60 -16.49 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 78. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.66e-02 + Calcite 3.59e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 2.21e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 4.54e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 3.11e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 4.02e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 2.47e-06 3.39e-08 6.77e-05 + Ca[13C]O[18O]2(s) 5.08e-09 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 3.48e-12 4.76e-14 9.51e-11 + Ca[14C]O3(s) 3.47e-15 6.62e-18 9.49e-14 + Ca[14C]O2[18O](s) 2.14e-17 4.08e-20 5.84e-16 + Ca[14C]O[18O]2(s) 4.39e-20 8.37e-23 1.20e-18 + Ca[14C][18O]3(s) 3.00e-23 5.73e-26 8.21e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9854 permil + R(13C) 1.11455e-02 -3.1 permil + R(14C) 9.59005e-14 8.1556 pmc + R(18O) H2O(l) 1.99520e-03 -4.9869 permil + R(18O) OH- 1.92123e-03 -41.874 permil + R(18O) H3O+ 2.04134e-03 18.021 permil + R(13C) CO2(aq) 1.10658e-02 -10.234 permil + R(14C) CO2(aq) 9.45318e-14 8.0392 pmc + R(18O) CO2(aq) 2.07917e-03 36.887 permil + R(18O) HCO3- 1.99520e-03 -4.9869 permil + R(13C) HCO3- 1.11620e-02 -1.6235 permil + R(14C) HCO3- 9.61838e-14 8.1797 pmc + R(18O) CO3-2 1.99520e-03 -4.9869 permil + R(13C) CO3-2 1.11460e-02 -3.0563 permil + R(14C) CO3-2 9.59079e-14 8.1562 pmc + R(13C) CH4(aq) 1.10658e-02 -10.234 permil + R(14C) CH4(aq) 9.45318e-14 8.0392 pmc + R(18O) Calcite 2.05264e-03 23.66 permil + R(13C) Calcite 1.11842e-02 0.35394 permil + R(14C) Calcite 9.65652e-14 8.2121 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.1102e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.83e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.8652e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -8.3267e-12 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.509e-05 6.490e-05 + [14C] 5.600e-16 5.584e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.576 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.531e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 26 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 1.259e-22 + CH4 1.259e-22 1.261e-22 -21.900 -21.899 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 2.127e-14 + H2 1.063e-14 1.065e-14 -13.973 -13.973 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -64.437 -64.437 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -66.836 -66.836 0.001 (0) +[13C](-4) 1.393e-24 + [13C]H4 1.393e-24 1.395e-24 -23.856 -23.855 0.001 (0) +[13C](4) 6.509e-05 + H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.318 -0.039 (0) + [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + H[13C]O[18O]O- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.047e-07 9.583e-08 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.582e-08 4.590e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) +[14C](-4) 1.190e-35 + [14C]H4 1.190e-35 1.192e-35 -34.924 -34.924 0.001 (0) +[14C](4) 5.600e-16 + H[14C]O3- 4.524e-16 4.139e-16 -15.344 -15.383 -0.039 (0) + [14C]O2 9.414e-17 9.429e-17 -16.026 -16.026 0.001 (0) + CaH[14C]O3+ 9.553e-18 8.763e-18 -17.020 -17.057 -0.037 (0) + H[14C][18O]O2- 9.026e-19 8.258e-19 -18.044 -18.083 -0.039 (0) + H[14C]O[18O]O- 9.026e-19 8.258e-19 -18.044 -18.083 -0.039 (0) + H[14C]O2[18O]- 9.026e-19 8.258e-19 -18.044 -18.083 -0.039 (0) + Ca[14C]O3 5.237e-19 5.246e-19 -18.281 -18.280 0.001 (0) + [14C]O[18O] 3.914e-19 3.921e-19 -18.407 -18.407 0.001 (0) + [14C]O3-2 2.687e-19 1.882e-19 -18.571 -18.725 -0.155 (0) + CaH[14C]O2[18O]+ 1.906e-20 1.748e-20 -19.720 -19.757 -0.037 (0) + CaH[14C][18O]O2+ 1.906e-20 1.748e-20 -19.720 -19.757 -0.037 (0) + CaH[14C]O[18O]O+ 1.906e-20 1.748e-20 -19.720 -19.757 -0.037 (0) + Ca[14C]O2[18O] 3.135e-21 3.140e-21 -20.504 -20.503 0.001 (0) + H[14C][18O]2O- 1.801e-21 1.648e-21 -20.745 -20.783 -0.039 (0) + H[14C][18O]O[18O]- 1.801e-21 1.648e-21 -20.745 -20.783 -0.039 (0) + H[14C]O[18O]2- 1.801e-21 1.648e-21 -20.745 -20.783 -0.039 (0) + [14C]O2[18O]-2 1.608e-21 1.127e-21 -20.794 -20.948 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -66.836 -66.836 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -69.837 -69.837 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -21.00 -23.86 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.92 -21.43 -1.50 [14C][18O]2 + [14C]H4(g) -32.06 -34.92 -2.86 [14C]H4 + [14C]O2(g) -14.56 -16.03 -1.47 [14C]O2 + [14C]O[18O](g) -16.94 -18.73 -1.79 [14C]O[18O] + [18O]2(g) -67.55 -69.84 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.09 -12.93 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.23 -7.53 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.02 -4.83 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.92 -10.23 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -19.04 -21.90 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.82 -13.97 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -61.54 -64.44 -2.89 O2 + O[18O](g) -64.24 -67.14 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 79. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.71e-02 + Calcite 3.64e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 2.24e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 4.60e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 3.15e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 4.07e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 2.51e-06 3.39e-08 6.77e-05 + Ca[13C]O[18O]2(s) 5.15e-09 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 3.52e-12 4.76e-14 9.51e-11 + Ca[14C]O3(s) 3.48e-15 6.47e-18 9.38e-14 + Ca[14C]O2[18O](s) 2.14e-17 3.98e-20 5.78e-16 + Ca[14C]O[18O]2(s) 4.39e-20 8.18e-23 1.19e-18 + Ca[14C][18O]3(s) 3.01e-23 5.59e-26 8.11e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9853 permil + R(13C) 1.11458e-02 -3.08 permil + R(14C) 9.47829e-14 8.0605 pmc + R(18O) H2O(l) 1.99520e-03 -4.9868 permil + R(18O) OH- 1.92123e-03 -41.874 permil + R(18O) H3O+ 2.04134e-03 18.021 permil + R(13C) CO2(aq) 1.10660e-02 -10.215 permil + R(14C) CO2(aq) 9.34301e-14 7.9455 pmc + R(18O) CO2(aq) 2.07917e-03 36.887 permil + R(18O) HCO3- 1.99520e-03 -4.9868 permil + R(13C) HCO3- 1.11623e-02 -1.6035 permil + R(14C) HCO3- 9.50629e-14 8.0843 pmc + R(18O) CO3-2 1.99520e-03 -4.9868 permil + R(13C) CO3-2 1.11463e-02 -3.0363 permil + R(14C) CO3-2 9.47902e-14 8.0612 pmc + R(13C) CH4(aq) 1.10660e-02 -10.215 permil + R(14C) CH4(aq) 9.34301e-14 7.9455 pmc + R(18O) Calcite 2.05264e-03 23.66 permil + R(13C) Calcite 1.11844e-02 0.37395 permil + R(14C) Calcite 9.54398e-14 8.1164 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7882e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.2212e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 0 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.509e-05 6.490e-05 + [14C] 5.535e-16 5.519e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.724 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.531e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 7 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 1.915e-21 + CH4 1.915e-21 1.918e-21 -20.718 -20.717 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 4.201e-14 + H2 2.100e-14 2.104e-14 -13.678 -13.677 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.028 -65.028 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.427 -67.427 0.001 (0) +[13C](-4) 2.119e-23 + [13C]H4 2.119e-23 2.123e-23 -22.674 -22.673 0.001 (0) +[13C](4) 6.509e-05 + H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.318 -0.039 (0) + [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + H[13C]O2[18O]- 1.048e-07 9.583e-08 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-07 9.583e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.583e-08 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.582e-08 4.590e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0) + CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) +[14C](-4) 1.789e-34 + [14C]H4 1.789e-34 1.792e-34 -33.747 -33.747 0.001 (0) +[14C](4) 5.535e-16 + H[14C]O3- 4.471e-16 4.091e-16 -15.350 -15.388 -0.039 (0) + [14C]O2 9.304e-17 9.319e-17 -16.031 -16.031 0.001 (0) + CaH[14C]O3+ 9.442e-18 8.661e-18 -17.025 -17.062 -0.037 (0) + H[14C][18O]O2- 8.921e-19 8.162e-19 -18.050 -18.088 -0.039 (0) + H[14C]O[18O]O- 8.921e-19 8.162e-19 -18.050 -18.088 -0.039 (0) + H[14C]O2[18O]- 8.921e-19 8.162e-19 -18.050 -18.088 -0.039 (0) + Ca[14C]O3 5.176e-19 5.185e-19 -18.286 -18.285 0.001 (0) + [14C]O[18O] 3.869e-19 3.875e-19 -18.412 -18.412 0.001 (0) + [14C]O3-2 2.655e-19 1.860e-19 -18.576 -18.730 -0.155 (0) + CaH[14C]O2[18O]+ 1.884e-20 1.728e-20 -19.725 -19.762 -0.037 (0) + CaH[14C][18O]O2+ 1.884e-20 1.728e-20 -19.725 -19.762 -0.037 (0) + CaH[14C]O[18O]O+ 1.884e-20 1.728e-20 -19.725 -19.762 -0.037 (0) + Ca[14C]O2[18O] 3.098e-21 3.103e-21 -20.509 -20.508 0.001 (0) + H[14C][18O]O[18O]- 1.780e-21 1.628e-21 -20.750 -20.788 -0.039 (0) + H[14C]O[18O]2- 1.780e-21 1.628e-21 -20.750 -20.788 -0.039 (0) + H[14C][18O]2O- 1.780e-21 1.628e-21 -20.750 -20.788 -0.039 (0) + [14C]O2[18O]-2 1.589e-21 1.113e-21 -20.799 -20.953 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -67.427 -67.427 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.428 -70.428 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -19.81 -22.67 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.93 -21.43 -1.50 [14C][18O]2 + [14C]H4(g) -30.89 -33.75 -2.86 [14C]H4 + [14C]O2(g) -14.56 -16.03 -1.47 [14C]O2 + [14C]O[18O](g) -16.94 -18.73 -1.79 [14C]O[18O] + [18O]2(g) -68.14 -70.43 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.09 -12.94 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.24 -7.54 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.03 -4.84 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.93 -10.24 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -17.86 -20.72 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.53 -13.68 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -62.14 -65.03 -2.89 O2 + O[18O](g) -64.84 -67.73 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 80. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.76e-02 + Calcite 3.69e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 2.27e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 4.67e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 3.19e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 4.13e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 2.54e-06 3.39e-08 6.77e-05 + Ca[13C]O[18O]2(s) 5.22e-09 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 3.57e-12 4.76e-14 9.51e-11 + Ca[14C]O3(s) 3.48e-15 6.32e-18 9.27e-14 + Ca[14C]O2[18O](s) 2.14e-17 3.89e-20 5.71e-16 + Ca[14C]O[18O]2(s) 4.40e-20 7.99e-23 1.17e-18 + Ca[14C][18O]3(s) 3.01e-23 5.47e-26 8.02e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9851 permil + R(13C) 1.11460e-02 -3.0605 permil + R(14C) 9.36910e-14 7.9677 pmc + R(18O) H2O(l) 1.99520e-03 -4.9867 permil + R(18O) OH- 1.92123e-03 -41.874 permil + R(18O) H3O+ 2.04134e-03 18.021 permil + R(13C) CO2(aq) 1.10662e-02 -10.195 permil + R(14C) CO2(aq) 9.23539e-14 7.854 pmc + R(18O) CO2(aq) 2.07917e-03 36.888 permil + R(18O) HCO3- 1.99520e-03 -4.9867 permil + R(13C) HCO3- 1.11625e-02 -1.584 permil + R(14C) HCO3- 9.39678e-14 7.9912 pmc + R(18O) CO3-2 1.99520e-03 -4.9867 permil + R(13C) CO3-2 1.11465e-02 -3.0168 permil + R(14C) CO3-2 9.36983e-14 7.9683 pmc + R(13C) CH4(aq) 1.10662e-02 -10.195 permil + R(14C) CH4(aq) 9.23539e-14 7.854 pmc + R(18O) Calcite 2.05264e-03 23.66 permil + R(13C) Calcite 1.11846e-02 0.3935 permil + R(14C) Calcite 9.43404e-14 8.0229 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6804e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 4.2188e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -5.9952e-12 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.509e-05 6.490e-05 + [14C] 5.471e-16 5.455e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.885 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.531e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 7 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 3.667e-20 + CH4 3.667e-20 3.673e-20 -19.436 -19.435 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 8.787e-14 + H2 4.393e-14 4.401e-14 -13.357 -13.356 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.670 -65.669 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.069 -68.068 0.001 (0) +[13C](-4) 4.058e-22 + [13C]H4 4.058e-22 4.065e-22 -21.392 -21.391 0.001 (0) +[13C](4) 6.509e-05 + H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.318 -0.039 (0) + [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + H[13C][18O]O2- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.582e-08 4.590e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) +[14C](-4) 3.387e-33 + [14C]H4 3.387e-33 3.392e-33 -32.470 -32.470 0.001 (0) +[14C](4) 5.471e-16 + H[14C]O3- 4.420e-16 4.044e-16 -15.355 -15.393 -0.039 (0) + [14C]O2 9.197e-17 9.212e-17 -16.036 -16.036 0.001 (0) + CaH[14C]O3+ 9.333e-18 8.562e-18 -17.030 -17.067 -0.037 (0) + H[14C][18O]O2- 8.818e-19 8.068e-19 -18.055 -18.093 -0.039 (0) + H[14C]O[18O]O- 8.818e-19 8.068e-19 -18.055 -18.093 -0.039 (0) + H[14C]O2[18O]- 8.818e-19 8.068e-19 -18.055 -18.093 -0.039 (0) + Ca[14C]O3 5.116e-19 5.125e-19 -18.291 -18.290 0.001 (0) + [14C]O[18O] 3.824e-19 3.831e-19 -18.417 -18.417 0.001 (0) + [14C]O3-2 2.625e-19 1.839e-19 -18.581 -18.735 -0.155 (0) + CaH[14C]O2[18O]+ 1.862e-20 1.708e-20 -19.730 -19.767 -0.037 (0) + CaH[14C][18O]O2+ 1.862e-20 1.708e-20 -19.730 -19.767 -0.037 (0) + CaH[14C]O[18O]O+ 1.862e-20 1.708e-20 -19.730 -19.767 -0.037 (0) + Ca[14C]O2[18O] 3.063e-21 3.068e-21 -20.514 -20.513 0.001 (0) + H[14C]O[18O]2- 1.759e-21 1.610e-21 -20.755 -20.793 -0.039 (0) + H[14C][18O]2O- 1.759e-21 1.610e-21 -20.755 -20.793 -0.039 (0) + H[14C][18O]O[18O]- 1.759e-21 1.610e-21 -20.755 -20.793 -0.039 (0) + [14C]O2[18O]-2 1.571e-21 1.101e-21 -20.804 -20.958 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.069 -68.068 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.070 -71.069 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -18.53 -21.39 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.93 -21.44 -1.50 [14C][18O]2 + [14C]H4(g) -29.61 -32.47 -2.86 [14C]H4 + [14C]O2(g) -14.57 -16.04 -1.47 [14C]O2 + [14C]O[18O](g) -16.95 -18.74 -1.79 [14C]O[18O] + [18O]2(g) -68.78 -71.07 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.10 -12.94 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.24 -7.54 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.03 -4.84 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.93 -10.24 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -16.57 -19.43 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.21 -13.36 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -62.78 -65.67 -2.89 O2 + O[18O](g) -65.48 -68.37 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 81. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.81e-02 + Calcite 3.74e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 2.30e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 4.73e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 3.23e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 4.18e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 2.58e-06 3.39e-08 6.77e-05 + Ca[13C]O[18O]2(s) 5.29e-09 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 3.62e-12 4.76e-14 9.51e-11 + Ca[14C]O3(s) 3.49e-15 6.17e-18 9.17e-14 + Ca[14C]O2[18O](s) 2.15e-17 3.80e-20 5.64e-16 + Ca[14C]O[18O]2(s) 4.41e-20 7.81e-23 1.16e-18 + Ca[14C][18O]3(s) 3.02e-23 5.34e-26 7.93e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.985 permil + R(13C) 1.11462e-02 -3.0415 permil + R(14C) 9.26241e-14 7.8769 pmc + R(18O) H2O(l) 1.99520e-03 -4.9865 permil + R(18O) OH- 1.92123e-03 -41.874 permil + R(18O) H3O+ 2.04134e-03 18.021 permil + R(13C) CO2(aq) 1.10664e-02 -10.176 permil + R(14C) CO2(aq) 9.13021e-14 7.7645 pmc + R(18O) CO2(aq) 2.07917e-03 36.888 permil + R(18O) HCO3- 1.99520e-03 -4.9865 permil + R(13C) HCO3- 1.11627e-02 -1.565 permil + R(14C) HCO3- 9.28976e-14 7.9002 pmc + R(18O) CO3-2 1.99520e-03 -4.9865 permil + R(13C) CO3-2 1.11467e-02 -2.9978 permil + R(14C) CO3-2 9.26312e-14 7.8776 pmc + R(13C) CH4(aq) 1.10664e-02 -10.176 permil + R(14C) CH4(aq) 9.13021e-14 7.7645 pmc + R(18O) Calcite 2.05264e-03 23.66 permil + R(13C) Calcite 1.11848e-02 0.4126 permil + R(14C) Calcite 9.32660e-14 7.9315 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6872e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 2.2204e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -8.1046e-12 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.509e-05 6.490e-05 + [14C] 5.409e-16 5.393e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.855 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.531e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 2.139e-20 + CH4 2.139e-20 2.142e-20 -19.670 -19.669 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 7.679e-14 + H2 3.839e-14 3.846e-14 -13.416 -13.415 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.552 -65.552 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.951 -67.951 0.001 (0) +[13C](-4) 2.367e-22 + [13C]H4 2.367e-22 2.371e-22 -21.626 -21.625 0.001 (0) +[13C](4) 6.509e-05 + H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.318 -0.039 (0) + [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + H[13C]O[18O]O- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.582e-08 4.590e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) +[14C](-4) 1.953e-33 + [14C]H4 1.953e-33 1.956e-33 -32.709 -32.709 0.001 (0) +[14C](4) 5.409e-16 + H[14C]O3- 4.369e-16 3.997e-16 -15.360 -15.398 -0.039 (0) + [14C]O2 9.092e-17 9.107e-17 -16.041 -16.041 0.001 (0) + CaH[14C]O3+ 9.227e-18 8.464e-18 -17.035 -17.072 -0.037 (0) + H[14C][18O]O2- 8.718e-19 7.976e-19 -18.060 -18.098 -0.039 (0) + H[14C]O[18O]O- 8.718e-19 7.976e-19 -18.060 -18.098 -0.039 (0) + H[14C]O2[18O]- 8.718e-19 7.976e-19 -18.060 -18.098 -0.039 (0) + Ca[14C]O3 5.058e-19 5.067e-19 -18.296 -18.295 0.001 (0) + [14C]O[18O] 3.781e-19 3.787e-19 -18.422 -18.422 0.001 (0) + [14C]O3-2 2.595e-19 1.818e-19 -18.586 -18.740 -0.155 (0) + CaH[14C]O2[18O]+ 1.841e-20 1.689e-20 -19.735 -19.772 -0.037 (0) + CaH[14C][18O]O2+ 1.841e-20 1.689e-20 -19.735 -19.772 -0.037 (0) + CaH[14C]O[18O]O+ 1.841e-20 1.689e-20 -19.735 -19.772 -0.037 (0) + Ca[14C]O2[18O] 3.028e-21 3.033e-21 -20.519 -20.518 0.001 (0) + H[14C][18O]2O- 1.739e-21 1.591e-21 -20.760 -20.798 -0.039 (0) + H[14C][18O]O[18O]- 1.739e-21 1.591e-21 -20.760 -20.798 -0.039 (0) + H[14C]O[18O]2- 1.739e-21 1.591e-21 -20.760 -20.798 -0.039 (0) + [14C]O2[18O]-2 1.553e-21 1.088e-21 -20.809 -20.963 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -67.951 -67.951 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.952 -70.952 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -18.77 -21.63 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.94 -21.44 -1.50 [14C][18O]2 + [14C]H4(g) -29.85 -32.71 -2.86 [14C]H4 + [14C]O2(g) -14.57 -16.04 -1.47 [14C]O2 + [14C]O[18O](g) -16.95 -18.74 -1.79 [14C]O[18O] + [18O]2(g) -68.66 -70.95 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.10 -12.95 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.25 -7.55 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.04 -4.85 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.94 -10.25 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -16.81 -19.67 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.27 -13.42 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -62.66 -65.55 -2.89 O2 + O[18O](g) -65.36 -68.25 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 82. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.86e-02 + Calcite 3.79e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 2.33e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 4.79e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 3.28e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 4.24e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 2.61e-06 3.39e-08 6.77e-05 + Ca[13C]O[18O]2(s) 5.36e-09 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 3.67e-12 4.76e-14 9.51e-11 + Ca[14C]O3(s) 3.49e-15 6.04e-18 9.06e-14 + Ca[14C]O2[18O](s) 2.15e-17 3.72e-20 5.58e-16 + Ca[14C]O[18O]2(s) 4.42e-20 7.63e-23 1.15e-18 + Ca[14C][18O]3(s) 3.02e-23 5.22e-26 7.84e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9849 permil + R(13C) 1.11464e-02 -3.0229 permil + R(14C) 9.15811e-14 7.7883 pmc + R(18O) H2O(l) 1.99520e-03 -4.9864 permil + R(18O) OH- 1.92123e-03 -41.874 permil + R(18O) H3O+ 2.04134e-03 18.022 permil + R(13C) CO2(aq) 1.10666e-02 -10.158 permil + R(14C) CO2(aq) 9.02740e-14 7.6771 pmc + R(18O) CO2(aq) 2.07917e-03 36.888 permil + R(18O) HCO3- 1.99520e-03 -4.9864 permil + R(13C) HCO3- 1.11629e-02 -1.5463 permil + R(14C) HCO3- 9.18516e-14 7.8113 pmc + R(18O) CO3-2 1.99520e-03 -4.9864 permil + R(13C) CO3-2 1.11469e-02 -2.9792 permil + R(14C) CO3-2 9.15881e-14 7.7889 pmc + R(13C) CH4(aq) 1.10666e-02 -10.158 permil + R(14C) CH4(aq) 9.02740e-14 7.6771 pmc + R(18O) Calcite 2.05264e-03 23.66 permil + R(13C) Calcite 1.11850e-02 0.43128 permil + R(14C) Calcite 9.22158e-14 7.8422 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6718e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 3.3307e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 2.176e-11 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.509e-05 6.490e-05 + [14C] 5.348e-16 5.333e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.837 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.531e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 1.518e-20 + CH4 1.518e-20 1.521e-20 -19.819 -19.818 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 7.049e-14 + H2 3.524e-14 3.530e-14 -13.453 -13.452 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.478 -65.477 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.877 -67.876 0.001 (0) +[13C](-4) 1.680e-22 + [13C]H4 1.680e-22 1.683e-22 -21.775 -21.774 0.001 (0) +[13C](4) 6.509e-05 + H[13C]O3- 5.250e-05 4.804e-05 -4.280 -4.318 -0.039 (0) + [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + H[13C]O2[18O]- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.583e-08 4.590e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.122e-08 2.187e-08 -7.506 -7.660 -0.155 (0) + CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) +[14C](-4) 1.371e-33 + [14C]H4 1.371e-33 1.373e-33 -32.863 -32.862 0.001 (0) +[14C](4) 5.348e-16 + H[14C]O3- 4.320e-16 3.952e-16 -15.364 -15.403 -0.039 (0) + [14C]O2 8.990e-17 9.004e-17 -16.046 -16.046 0.001 (0) + CaH[14C]O3+ 9.123e-18 8.369e-18 -17.040 -17.077 -0.037 (0) + H[14C][18O]O2- 8.620e-19 7.886e-19 -18.065 -18.103 -0.039 (0) + H[14C]O[18O]O- 8.620e-19 7.886e-19 -18.065 -18.103 -0.039 (0) + H[14C]O2[18O]- 8.620e-19 7.886e-19 -18.065 -18.103 -0.039 (0) + Ca[14C]O3 5.001e-19 5.009e-19 -18.301 -18.300 0.001 (0) + [14C]O[18O] 3.738e-19 3.744e-19 -18.427 -18.427 0.001 (0) + [14C]O3-2 2.566e-19 1.797e-19 -18.591 -18.745 -0.155 (0) + CaH[14C]O2[18O]+ 1.820e-20 1.670e-20 -19.740 -19.777 -0.037 (0) + CaH[14C][18O]O2+ 1.820e-20 1.670e-20 -19.740 -19.777 -0.037 (0) + CaH[14C]O[18O]O+ 1.820e-20 1.670e-20 -19.740 -19.777 -0.037 (0) + Ca[14C]O2[18O] 2.994e-21 2.998e-21 -20.524 -20.523 0.001 (0) + H[14C][18O]O[18O]- 1.720e-21 1.573e-21 -20.765 -20.803 -0.039 (0) + H[14C]O[18O]2- 1.720e-21 1.573e-21 -20.765 -20.803 -0.039 (0) + H[14C][18O]2O- 1.720e-21 1.573e-21 -20.765 -20.803 -0.039 (0) + [14C]O2[18O]-2 1.536e-21 1.076e-21 -20.814 -20.968 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -67.877 -67.876 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.878 -70.877 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -18.91 -21.77 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.94 -21.45 -1.50 [14C][18O]2 + [14C]H4(g) -30.00 -32.86 -2.86 [14C]H4 + [14C]O2(g) -14.58 -16.05 -1.47 [14C]O2 + [14C]O[18O](g) -16.96 -18.75 -1.79 [14C]O[18O] + [18O]2(g) -68.59 -70.88 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.11 -12.95 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.25 -7.55 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.04 -4.85 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.94 -10.25 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -16.96 -19.82 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.30 -13.45 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -62.58 -65.48 -2.89 O2 + O[18O](g) -65.28 -68.18 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 83. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.91e-02 + Calcite 3.84e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 2.36e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 4.85e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 3.32e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 4.29e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 2.64e-06 3.39e-08 6.77e-05 + Ca[13C]O[18O]2(s) 5.43e-09 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 3.71e-12 4.76e-14 9.51e-11 + Ca[14C]O3(s) 3.50e-15 5.90e-18 8.96e-14 + Ca[14C]O2[18O](s) 2.16e-17 3.63e-20 5.52e-16 + Ca[14C]O[18O]2(s) 4.42e-20 7.46e-23 1.13e-18 + Ca[14C][18O]3(s) 3.03e-23 5.11e-26 7.75e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9847 permil + R(13C) 1.11466e-02 -3.0047 permil + R(14C) 9.05613e-14 7.7015 pmc + R(18O) H2O(l) 1.99520e-03 -4.9862 permil + R(18O) OH- 1.92123e-03 -41.874 permil + R(18O) H3O+ 2.04134e-03 18.022 permil + R(13C) CO2(aq) 1.10668e-02 -10.14 permil + R(14C) CO2(aq) 8.92688e-14 7.5916 pmc + R(18O) CO2(aq) 2.07917e-03 36.888 permil + R(18O) HCO3- 1.99520e-03 -4.9862 permil + R(13C) HCO3- 1.11631e-02 -1.5281 permil + R(14C) HCO3- 9.08288e-14 7.7243 pmc + R(18O) CO3-2 1.99520e-03 -4.9862 permil + R(13C) CO3-2 1.11471e-02 -2.961 permil + R(14C) CO3-2 9.05683e-14 7.7021 pmc + R(13C) CH4(aq) 1.10668e-02 -10.14 permil + R(14C) CH4(aq) 8.92688e-14 7.5916 pmc + R(18O) Calcite 2.05264e-03 23.66 permil + R(13C) Calcite 1.11852e-02 0.44954 permil + R(14C) Calcite 9.11890e-14 7.7549 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.8842e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6158e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 3.3307e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -6.6613e-13 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.509e-05 6.490e-05 + [14C] 5.289e-16 5.273e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.723 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.531e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 1.874e-21 + CH4 1.874e-21 1.877e-21 -20.727 -20.727 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 4.178e-14 + H2 2.089e-14 2.092e-14 -13.680 -13.679 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.024 -65.023 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.423 -67.422 0.001 (0) +[13C](-4) 2.073e-23 + [13C]H4 2.073e-23 2.077e-23 -22.683 -22.683 0.001 (0) +[13C](4) 6.509e-05 + H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) + [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + H[13C][18O]O2- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.583e-08 4.590e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.123e-08 2.187e-08 -7.505 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.438 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) +[14C](-4) 1.673e-34 + [14C]H4 1.673e-34 1.675e-34 -33.777 -33.776 0.001 (0) +[14C](4) 5.289e-16 + H[14C]O3- 4.272e-16 3.908e-16 -15.369 -15.408 -0.039 (0) + [14C]O2 8.889e-17 8.904e-17 -16.051 -16.050 0.001 (0) + CaH[14C]O3+ 9.021e-18 8.276e-18 -17.045 -17.082 -0.037 (0) + H[14C][18O]O2- 8.524e-19 7.798e-19 -18.069 -18.108 -0.039 (0) + H[14C]O[18O]O- 8.524e-19 7.798e-19 -18.069 -18.108 -0.039 (0) + H[14C]O2[18O]- 8.524e-19 7.798e-19 -18.069 -18.108 -0.039 (0) + Ca[14C]O3 4.946e-19 4.954e-19 -18.306 -18.305 0.001 (0) + [14C]O[18O] 3.697e-19 3.703e-19 -18.432 -18.431 0.001 (0) + [14C]O3-2 2.537e-19 1.777e-19 -18.596 -18.750 -0.155 (0) + CaH[14C]O2[18O]+ 1.800e-20 1.651e-20 -19.745 -19.782 -0.037 (0) + CaH[14C][18O]O2+ 1.800e-20 1.651e-20 -19.745 -19.782 -0.037 (0) + CaH[14C]O[18O]O+ 1.800e-20 1.651e-20 -19.745 -19.782 -0.037 (0) + Ca[14C]O2[18O] 2.960e-21 2.965e-21 -20.529 -20.528 0.001 (0) + H[14C]O[18O]2- 1.701e-21 1.556e-21 -20.769 -20.808 -0.039 (0) + H[14C][18O]2O- 1.701e-21 1.556e-21 -20.769 -20.808 -0.039 (0) + H[14C][18O]O[18O]- 1.701e-21 1.556e-21 -20.769 -20.808 -0.039 (0) + [14C]O2[18O]-2 1.519e-21 1.064e-21 -20.819 -20.973 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -67.423 -67.422 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.424 -70.423 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -19.82 -22.68 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.95 -21.45 -1.50 [14C][18O]2 + [14C]H4(g) -30.92 -33.78 -2.86 [14C]H4 + [14C]O2(g) -14.58 -16.05 -1.47 [14C]O2 + [14C]O[18O](g) -16.96 -18.75 -1.79 [14C]O[18O] + [18O]2(g) -68.13 -70.42 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.11 -12.96 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.26 -7.56 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.05 -4.86 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.95 -10.26 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -17.87 -20.73 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.53 -13.68 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -62.13 -65.02 -2.89 O2 + O[18O](g) -64.83 -67.72 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 84. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.96e-02 + Calcite 3.89e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 2.39e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 4.91e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 3.36e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 4.35e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 2.68e-06 3.39e-08 6.77e-05 + Ca[13C]O[18O]2(s) 5.50e-09 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 3.76e-12 4.76e-14 9.51e-11 + Ca[14C]O3(s) 3.51e-15 5.77e-18 8.86e-14 + Ca[14C]O2[18O](s) 2.16e-17 3.55e-20 5.46e-16 + Ca[14C]O[18O]2(s) 4.43e-20 7.30e-23 1.12e-18 + Ca[14C][18O]3(s) 3.03e-23 4.99e-26 7.67e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-03 -4.9846 permil + R(13C) 1.11468e-02 -2.9869 permil + R(14C) 8.95641e-14 7.6167 pmc + R(18O) H2O(l) 1.99520e-03 -4.9861 permil + R(18O) OH- 1.92124e-03 -41.874 permil + R(18O) H3O+ 2.04134e-03 18.022 permil + R(13C) CO2(aq) 1.10670e-02 -10.122 permil + R(14C) CO2(aq) 8.82858e-14 7.508 pmc + R(18O) CO2(aq) 2.07917e-03 36.888 permil + R(18O) HCO3- 1.99520e-03 -4.9861 permil + R(13C) HCO3- 1.11633e-02 -1.5103 permil + R(14C) HCO3- 8.98286e-14 7.6392 pmc + R(18O) CO3-2 1.99520e-03 -4.9861 permil + R(13C) CO3-2 1.11473e-02 -2.9432 permil + R(14C) CO3-2 8.95710e-14 7.6173 pmc + R(13C) CH4(aq) 1.10670e-02 -10.122 permil + R(14C) CH4(aq) 8.82858e-14 7.508 pmc + R(18O) Calcite 2.05264e-03 23.66 permil + R(13C) Calcite 1.11854e-02 0.4674 permil + R(14C) Calcite 9.01848e-14 7.6695 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -8.8818e-13 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6517e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 1.1102e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -6.9944e-12 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.510e-05 6.491e-05 + [14C] 5.230e-16 5.215e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.581 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.531e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 1.379e-22 + CH4 1.379e-22 1.381e-22 -21.861 -21.860 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 2.176e-14 + H2 1.088e-14 1.090e-14 -13.963 -13.963 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -64.457 -64.456 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -66.856 -66.855 0.001 (0) +[13C](-4) 1.526e-24 + [13C]H4 1.526e-24 1.528e-24 -23.817 -23.816 0.001 (0) +[13C](4) 6.510e-05 + H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) + [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + H[13C]O[18O]O- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.583e-08 4.590e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.123e-08 2.187e-08 -7.505 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.643e-10 3.649e-10 -9.438 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) +[14C](-4) 1.217e-35 + [14C]H4 1.217e-35 1.219e-35 -34.915 -34.914 0.001 (0) +[14C](4) 5.230e-16 + H[14C]O3- 4.225e-16 3.865e-16 -15.374 -15.413 -0.039 (0) + [14C]O2 8.792e-17 8.806e-17 -16.056 -16.055 0.001 (0) + CaH[14C]O3+ 8.922e-18 8.184e-18 -17.050 -17.087 -0.037 (0) + H[14C][18O]O2- 8.430e-19 7.712e-19 -18.074 -18.113 -0.039 (0) + H[14C]O[18O]O- 8.430e-19 7.712e-19 -18.074 -18.113 -0.039 (0) + H[14C]O2[18O]- 8.430e-19 7.712e-19 -18.074 -18.113 -0.039 (0) + Ca[14C]O3 4.891e-19 4.899e-19 -18.311 -18.310 0.001 (0) + [14C]O[18O] 3.656e-19 3.662e-19 -18.437 -18.436 0.001 (0) + [14C]O3-2 2.509e-19 1.758e-19 -18.600 -18.755 -0.155 (0) + CaH[14C]O2[18O]+ 1.780e-20 1.633e-20 -19.750 -19.787 -0.037 (0) + CaH[14C][18O]O2+ 1.780e-20 1.633e-20 -19.750 -19.787 -0.037 (0) + CaH[14C]O[18O]O+ 1.780e-20 1.633e-20 -19.750 -19.787 -0.037 (0) + Ca[14C]O2[18O] 2.928e-21 2.932e-21 -20.533 -20.533 0.001 (0) + H[14C][18O]2O- 1.682e-21 1.539e-21 -20.774 -20.813 -0.039 (0) + H[14C][18O]O[18O]- 1.682e-21 1.539e-21 -20.774 -20.813 -0.039 (0) + H[14C]O[18O]2- 1.682e-21 1.539e-21 -20.774 -20.813 -0.039 (0) + [14C]O2[18O]-2 1.502e-21 1.052e-21 -20.823 -20.978 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -66.856 -66.855 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -69.857 -69.856 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -20.96 -23.82 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.95 -21.46 -1.50 [14C][18O]2 + [14C]H4(g) -32.05 -34.91 -2.86 [14C]H4 + [14C]O2(g) -14.59 -16.06 -1.47 [14C]O2 + [14C]O[18O](g) -16.97 -18.76 -1.79 [14C]O[18O] + [18O]2(g) -67.57 -69.86 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.12 -12.96 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.26 -7.56 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.05 -4.86 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.95 -10.26 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -19.00 -21.86 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.81 -13.96 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -61.56 -64.46 -2.89 O2 + O[18O](g) -64.26 -67.16 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 85. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 4.01e-02 + Calcite 3.94e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 2.42e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 4.98e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 3.40e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 4.40e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 2.71e-06 3.39e-08 6.77e-05 + Ca[13C]O[18O]2(s) 5.57e-09 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 3.81e-12 4.76e-14 9.51e-11 + Ca[14C]O3(s) 3.51e-15 5.65e-18 8.77e-14 + Ca[14C]O2[18O](s) 2.16e-17 3.48e-20 5.40e-16 + Ca[14C]O[18O]2(s) 4.44e-20 7.14e-23 1.11e-18 + Ca[14C][18O]3(s) 3.04e-23 4.88e-26 7.58e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-03 -4.9844 permil + R(13C) 1.11470e-02 -2.9695 permil + R(14C) 8.85885e-14 7.5338 pmc + R(18O) H2O(l) 1.99520e-03 -4.986 permil + R(18O) OH- 1.92124e-03 -41.873 permil + R(18O) H3O+ 2.04134e-03 18.022 permil + R(13C) CO2(aq) 1.10672e-02 -10.105 permil + R(14C) CO2(aq) 8.73241e-14 7.4262 pmc + R(18O) CO2(aq) 2.07917e-03 36.888 permil + R(18O) HCO3- 1.99520e-03 -4.986 permil + R(13C) HCO3- 1.11635e-02 -1.4928 permil + R(14C) HCO3- 8.88502e-14 7.556 pmc + R(18O) CO3-2 1.99520e-03 -4.986 permil + R(13C) CO3-2 1.11475e-02 -2.9258 permil + R(14C) CO3-2 8.85953e-14 7.5343 pmc + R(13C) CH4(aq) 1.10672e-02 -10.105 permil + R(14C) CH4(aq) 8.73241e-14 7.4262 pmc + R(18O) Calcite 2.05264e-03 23.661 permil + R(13C) Calcite 1.11856e-02 0.48487 permil + R(14C) Calcite 8.92025e-14 7.586 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.6621e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7024e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 1.9984e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -4.4409e-12 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.510e-05 6.491e-05 + [14C] 5.173e-16 5.158e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.938 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.531e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 7 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 9.788e-20 + CH4 9.788e-20 9.804e-20 -19.009 -19.009 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 1.123e-13 + H2 5.616e-14 5.625e-14 -13.251 -13.250 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.883 -65.882 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.282 -68.281 0.001 (0) +[13C](-4) 1.083e-21 + [13C]H4 1.083e-21 1.085e-21 -20.965 -20.965 0.001 (0) +[13C](4) 6.510e-05 + H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) + [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + H[13C]O2[18O]- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.584e-08 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.583e-08 4.590e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) + CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) +[14C](-4) 8.547e-33 + [14C]H4 8.547e-33 8.561e-33 -32.068 -32.067 0.001 (0) +[14C](4) 5.173e-16 + H[14C]O3- 4.179e-16 3.823e-16 -15.379 -15.418 -0.039 (0) + [14C]O2 8.696e-17 8.710e-17 -16.061 -16.060 0.001 (0) + CaH[14C]O3+ 8.825e-18 8.095e-18 -17.054 -17.092 -0.037 (0) + H[14C][18O]O2- 8.338e-19 7.628e-19 -18.079 -18.118 -0.039 (0) + H[14C]O[18O]O- 8.338e-19 7.628e-19 -18.079 -18.118 -0.039 (0) + H[14C]O2[18O]- 8.338e-19 7.628e-19 -18.079 -18.118 -0.039 (0) + Ca[14C]O3 4.838e-19 4.846e-19 -18.315 -18.315 0.001 (0) + [14C]O[18O] 3.616e-19 3.622e-19 -18.442 -18.441 0.001 (0) + [14C]O3-2 2.482e-19 1.739e-19 -18.605 -18.760 -0.155 (0) + CaH[14C]O2[18O]+ 1.761e-20 1.615e-20 -19.754 -19.792 -0.037 (0) + CaH[14C][18O]O2+ 1.761e-20 1.615e-20 -19.754 -19.792 -0.037 (0) + CaH[14C]O[18O]O+ 1.761e-20 1.615e-20 -19.754 -19.792 -0.037 (0) + Ca[14C]O2[18O] 2.896e-21 2.900e-21 -20.538 -20.538 0.001 (0) + H[14C][18O]O[18O]- 1.664e-21 1.522e-21 -20.779 -20.818 -0.039 (0) + H[14C]O[18O]2- 1.664e-21 1.522e-21 -20.779 -20.818 -0.039 (0) + H[14C][18O]2O- 1.664e-21 1.522e-21 -20.779 -20.818 -0.039 (0) + [14C]O2[18O]-2 1.485e-21 1.041e-21 -20.828 -20.983 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.282 -68.281 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.283 -71.282 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -18.10 -20.96 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.96 -21.46 -1.50 [14C][18O]2 + [14C]H4(g) -29.21 -32.07 -2.86 [14C]H4 + [14C]O2(g) -14.59 -16.06 -1.47 [14C]O2 + [14C]O[18O](g) -16.97 -18.76 -1.79 [14C]O[18O] + [18O]2(g) -68.99 -71.28 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.12 -12.97 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.27 -7.57 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.06 -4.87 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.96 -10.27 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -16.15 -19.01 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.10 -13.25 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -62.99 -65.88 -2.89 O2 + O[18O](g) -65.69 -68.58 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 86. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 4.06e-02 + Calcite 3.99e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 2.45e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 5.04e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 3.45e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 4.46e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 2.75e-06 3.39e-08 6.77e-05 + Ca[13C]O[18O]2(s) 5.64e-09 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 3.86e-12 4.76e-14 9.51e-11 + Ca[14C]O3(s) 3.52e-15 5.52e-18 8.67e-14 + Ca[14C]O2[18O](s) 2.17e-17 3.40e-20 5.34e-16 + Ca[14C]O[18O]2(s) 4.45e-20 6.98e-23 1.10e-18 + Ca[14C][18O]3(s) 3.04e-23 4.78e-26 7.50e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-03 -4.9843 permil + R(13C) 1.11472e-02 -2.9524 permil + R(14C) 8.76340e-14 7.4526 pmc + R(18O) H2O(l) 1.99520e-03 -4.9858 permil + R(18O) OH- 1.92124e-03 -41.873 permil + R(18O) H3O+ 2.04134e-03 18.022 permil + R(13C) CO2(aq) 1.10674e-02 -10.088 permil + R(14C) CO2(aq) 8.63832e-14 7.3462 pmc + R(18O) CO2(aq) 2.07917e-03 36.888 permil + R(18O) HCO3- 1.99520e-03 -4.9858 permil + R(13C) HCO3- 1.11637e-02 -1.4758 permil + R(14C) HCO3- 8.78928e-14 7.4746 pmc + R(18O) CO3-2 1.99520e-03 -4.9858 permil + R(13C) CO3-2 1.11477e-02 -2.9087 permil + R(14C) CO3-2 8.76407e-14 7.4532 pmc + R(13C) CH4(aq) 1.10674e-02 -10.088 permil + R(14C) CH4(aq) 8.63832e-14 7.3462 pmc + R(18O) Calcite 2.05264e-03 23.661 permil + R(13C) Calcite 1.11858e-02 0.50196 permil + R(14C) Calcite 8.82413e-14 7.5042 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7447e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.7208e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -2.3426e-11 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.510e-05 6.491e-05 + [14C] 5.118e-16 5.103e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.945 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.531e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 1.119e-19 + CH4 1.119e-19 1.121e-19 -18.951 -18.950 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 1.161e-13 + H2 5.807e-14 5.817e-14 -13.236 -13.235 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.912 -65.911 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.311 -68.310 0.001 (0) +[13C](-4) 1.239e-21 + [13C]H4 1.239e-21 1.241e-21 -20.907 -20.906 0.001 (0) +[13C](4) 6.510e-05 + H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) + [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + H[13C][18O]O2- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.583e-08 4.590e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) +[14C](-4) 9.667e-33 + [14C]H4 9.667e-33 9.683e-33 -32.015 -32.014 0.001 (0) +[14C](4) 5.118e-16 + H[14C]O3- 4.134e-16 3.782e-16 -15.384 -15.422 -0.039 (0) + [14C]O2 8.602e-17 8.616e-17 -16.065 -16.065 0.001 (0) + CaH[14C]O3+ 8.730e-18 8.008e-18 -17.059 -17.096 -0.037 (0) + H[14C][18O]O2- 8.248e-19 7.546e-19 -18.084 -18.122 -0.039 (0) + H[14C]O[18O]O- 8.248e-19 7.546e-19 -18.084 -18.122 -0.039 (0) + H[14C]O2[18O]- 8.248e-19 7.546e-19 -18.084 -18.122 -0.039 (0) + Ca[14C]O3 4.786e-19 4.794e-19 -18.320 -18.319 0.001 (0) + [14C]O[18O] 3.577e-19 3.583e-19 -18.446 -18.446 0.001 (0) + [14C]O3-2 2.455e-19 1.720e-19 -18.610 -18.765 -0.155 (0) + CaH[14C]O2[18O]+ 1.742e-20 1.598e-20 -19.759 -19.796 -0.037 (0) + CaH[14C][18O]O2+ 1.742e-20 1.598e-20 -19.759 -19.796 -0.037 (0) + CaH[14C]O[18O]O+ 1.742e-20 1.598e-20 -19.759 -19.796 -0.037 (0) + Ca[14C]O2[18O] 2.865e-21 2.869e-21 -20.543 -20.542 0.001 (0) + H[14C]O[18O]2- 1.646e-21 1.506e-21 -20.784 -20.822 -0.039 (0) + H[14C][18O]2O- 1.646e-21 1.506e-21 -20.784 -20.822 -0.039 (0) + H[14C][18O]O[18O]- 1.646e-21 1.506e-21 -20.784 -20.822 -0.039 (0) + [14C]O2[18O]-2 1.469e-21 1.029e-21 -20.833 -20.987 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.311 -68.310 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.312 -71.311 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -18.05 -20.91 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.96 -21.46 -1.50 [14C][18O]2 + [14C]H4(g) -29.15 -32.01 -2.86 [14C]H4 + [14C]O2(g) -14.60 -16.06 -1.47 [14C]O2 + [14C]O[18O](g) -16.98 -18.76 -1.79 [14C]O[18O] + [18O]2(g) -69.02 -71.31 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.12 -12.97 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.27 -7.57 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.06 -4.87 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.96 -10.27 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -16.09 -18.95 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.09 -13.24 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.02 -65.91 -2.89 O2 + O[18O](g) -65.72 -68.61 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 87. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 4.11e-02 + Calcite 4.04e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 2.48e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 5.10e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 3.49e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 4.51e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 2.78e-06 3.39e-08 6.77e-05 + Ca[13C]O[18O]2(s) 5.71e-09 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 3.90e-12 4.76e-14 9.51e-11 + Ca[14C]O3(s) 3.52e-15 5.41e-18 8.58e-14 + Ca[14C]O2[18O](s) 2.17e-17 3.33e-20 5.28e-16 + Ca[14C]O[18O]2(s) 4.45e-20 6.83e-23 1.08e-18 + Ca[14C][18O]3(s) 3.05e-23 4.68e-26 7.42e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-03 -4.9842 permil + R(13C) 1.11474e-02 -2.9358 permil + R(14C) 8.66998e-14 7.3731 pmc + R(18O) H2O(l) 1.99520e-03 -4.9857 permil + R(18O) OH- 1.92124e-03 -41.873 permil + R(18O) H3O+ 2.04134e-03 18.022 permil + R(13C) CO2(aq) 1.10676e-02 -10.071 permil + R(14C) CO2(aq) 8.54624e-14 7.2679 pmc + R(18O) CO2(aq) 2.07917e-03 36.889 permil + R(18O) HCO3- 1.99520e-03 -4.9857 permil + R(13C) HCO3- 1.11639e-02 -1.4591 permil + R(14C) HCO3- 8.69559e-14 7.3949 pmc + R(18O) CO3-2 1.99520e-03 -4.9857 permil + R(13C) CO3-2 1.11479e-02 -2.8921 permil + R(14C) CO3-2 8.67065e-14 7.3737 pmc + R(13C) CH4(aq) 1.10676e-02 -10.071 permil + R(14C) CH4(aq) 8.54624e-14 7.2679 pmc + R(18O) Calcite 2.05264e-03 23.661 permil + R(13C) Calcite 1.11860e-02 0.51869 permil + R(14C) Calcite 8.73007e-14 7.4242 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6411e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -4.1078e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.2212e-11 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.510e-05 6.491e-05 + [14C] 5.063e-16 5.048e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.779 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.531e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 5.249e-21 + CH4 5.249e-21 5.257e-21 -20.280 -20.279 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 5.405e-14 + H2 2.702e-14 2.707e-14 -13.568 -13.568 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.247 -65.247 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.646 -67.646 0.001 (0) +[13C](-4) 5.809e-23 + [13C]H4 5.809e-23 5.819e-23 -22.236 -22.235 0.001 (0) +[13C](4) 6.510e-05 + H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) + [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + H[13C]O[18O]O- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.583e-08 4.590e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) +[14C](-4) 4.486e-34 + [14C]H4 4.486e-34 4.493e-34 -33.348 -33.347 0.001 (0) +[14C](4) 5.063e-16 + H[14C]O3- 4.090e-16 3.742e-16 -15.388 -15.427 -0.039 (0) + [14C]O2 8.510e-17 8.524e-17 -16.070 -16.069 0.001 (0) + CaH[14C]O3+ 8.637e-18 7.923e-18 -17.064 -17.101 -0.037 (0) + H[14C][18O]O2- 8.160e-19 7.466e-19 -18.088 -18.127 -0.039 (0) + H[14C]O[18O]O- 8.160e-19 7.466e-19 -18.088 -18.127 -0.039 (0) + H[14C]O2[18O]- 8.160e-19 7.466e-19 -18.088 -18.127 -0.039 (0) + Ca[14C]O3 4.735e-19 4.742e-19 -18.325 -18.324 0.001 (0) + [14C]O[18O] 3.539e-19 3.545e-19 -18.451 -18.450 0.001 (0) + [14C]O3-2 2.429e-19 1.701e-19 -18.615 -18.769 -0.155 (0) + CaH[14C]O2[18O]+ 1.723e-20 1.581e-20 -19.764 -19.801 -0.037 (0) + CaH[14C][18O]O2+ 1.723e-20 1.581e-20 -19.764 -19.801 -0.037 (0) + CaH[14C]O[18O]O+ 1.723e-20 1.581e-20 -19.764 -19.801 -0.037 (0) + Ca[14C]O2[18O] 2.834e-21 2.839e-21 -20.548 -20.547 0.001 (0) + H[14C][18O]2O- 1.628e-21 1.490e-21 -20.788 -20.827 -0.039 (0) + H[14C][18O]O[18O]- 1.628e-21 1.490e-21 -20.788 -20.827 -0.039 (0) + H[14C]O[18O]2- 1.628e-21 1.490e-21 -20.788 -20.827 -0.039 (0) + [14C]O2[18O]-2 1.454e-21 1.018e-21 -20.837 -20.992 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -67.646 -67.646 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.647 -70.647 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -19.38 -22.24 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.97 -21.47 -1.50 [14C][18O]2 + [14C]H4(g) -30.49 -33.35 -2.86 [14C]H4 + [14C]O2(g) -14.60 -16.07 -1.47 [14C]O2 + [14C]O[18O](g) -16.98 -18.77 -1.79 [14C]O[18O] + [18O]2(g) -68.36 -70.65 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.13 -12.97 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.28 -7.57 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.07 -4.87 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.96 -10.27 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -17.42 -20.28 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.42 -13.57 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -62.35 -65.25 -2.89 O2 + O[18O](g) -65.05 -67.95 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 88. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 4.16e-02 + Calcite 4.08e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 2.52e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 5.16e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 3.53e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 4.57e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 2.81e-06 3.39e-08 6.77e-05 + Ca[13C]O[18O]2(s) 5.78e-09 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 3.95e-12 4.76e-14 9.51e-11 + Ca[14C]O3(s) 3.53e-15 5.29e-18 8.49e-14 + Ca[14C]O2[18O](s) 2.17e-17 3.26e-20 5.23e-16 + Ca[14C]O[18O]2(s) 4.46e-20 6.69e-23 1.07e-18 + Ca[14C][18O]3(s) 3.05e-23 4.58e-26 7.34e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-03 -4.984 permil + R(13C) 1.11476e-02 -2.9195 permil + R(14C) 8.57853e-14 7.2954 pmc + R(18O) H2O(l) 1.99520e-03 -4.9856 permil + R(18O) OH- 1.92124e-03 -41.873 permil + R(18O) H3O+ 2.04134e-03 18.022 permil + R(13C) CO2(aq) 1.10678e-02 -10.055 permil + R(14C) CO2(aq) 8.45610e-14 7.1912 pmc + R(18O) CO2(aq) 2.07917e-03 36.889 permil + R(18O) HCO3- 1.99520e-03 -4.9856 permil + R(13C) HCO3- 1.11641e-02 -1.4427 permil + R(14C) HCO3- 8.60387e-14 7.3169 pmc + R(18O) CO3-2 1.99520e-03 -4.9856 permil + R(13C) CO3-2 1.11480e-02 -2.8758 permil + R(14C) CO3-2 8.57919e-14 7.2959 pmc + R(13C) CH4(aq) 1.10678e-02 -10.055 permil + R(14C) CH4(aq) 8.45610e-14 7.1912 pmc + R(18O) Calcite 2.05264e-03 23.661 permil + R(13C) Calcite 1.11862e-02 0.53506 permil + R(14C) Calcite 8.63799e-14 7.3459 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-13 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5863e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -3.3307e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.4877e-11 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.510e-05 6.491e-05 + [14C] 5.010e-16 4.995e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.818 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.531e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 1.073e-20 + CH4 1.073e-20 1.074e-20 -19.970 -19.969 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 6.462e-14 + H2 3.231e-14 3.236e-14 -13.491 -13.490 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.403 -65.402 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.802 -67.801 0.001 (0) +[13C](-4) 1.187e-22 + [13C]H4 1.187e-22 1.189e-22 -21.925 -21.925 0.001 (0) +[13C](4) 6.510e-05 + H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) + [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + H[13C]O2[18O]- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.583e-08 4.591e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) + CaH[13C]O[18O]O+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.212e-09 2.029e-09 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) +[14C](-4) 9.071e-34 + [14C]H4 9.071e-34 9.086e-34 -33.042 -33.042 0.001 (0) +[14C](4) 5.010e-16 + H[14C]O3- 4.047e-16 3.702e-16 -15.393 -15.432 -0.039 (0) + [14C]O2 8.421e-17 8.434e-17 -16.075 -16.074 0.001 (0) + CaH[14C]O3+ 8.546e-18 7.839e-18 -17.068 -17.106 -0.037 (0) + H[14C][18O]O2- 8.074e-19 7.387e-19 -18.093 -18.132 -0.039 (0) + H[14C]O[18O]O- 8.074e-19 7.387e-19 -18.093 -18.132 -0.039 (0) + H[14C]O2[18O]- 8.074e-19 7.387e-19 -18.093 -18.132 -0.039 (0) + Ca[14C]O3 4.685e-19 4.692e-19 -18.329 -18.329 0.001 (0) + [14C]O[18O] 3.502e-19 3.507e-19 -18.456 -18.455 0.001 (0) + [14C]O3-2 2.403e-19 1.684e-19 -18.619 -18.774 -0.155 (0) + CaH[14C]O2[18O]+ 1.705e-20 1.564e-20 -19.768 -19.806 -0.037 (0) + CaH[14C][18O]O2+ 1.705e-20 1.564e-20 -19.768 -19.806 -0.037 (0) + CaH[14C]O[18O]O+ 1.705e-20 1.564e-20 -19.768 -19.806 -0.037 (0) + Ca[14C]O2[18O] 2.804e-21 2.809e-21 -20.552 -20.551 0.001 (0) + H[14C][18O]O[18O]- 1.611e-21 1.474e-21 -20.793 -20.832 -0.039 (0) + H[14C]O[18O]2- 1.611e-21 1.474e-21 -20.793 -20.832 -0.039 (0) + H[14C][18O]2O- 1.611e-21 1.474e-21 -20.793 -20.832 -0.039 (0) + [14C]O2[18O]-2 1.438e-21 1.008e-21 -20.842 -20.997 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -67.802 -67.801 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.803 -70.802 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -19.06 -21.92 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.97 -21.47 -1.50 [14C][18O]2 + [14C]H4(g) -30.18 -33.04 -2.86 [14C]H4 + [14C]O2(g) -14.61 -16.07 -1.47 [14C]O2 + [14C]O[18O](g) -16.99 -18.77 -1.79 [14C]O[18O] + [18O]2(g) -68.51 -70.80 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.13 -12.98 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.28 -7.58 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.07 -4.88 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.97 -10.28 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -17.11 -19.97 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.34 -13.49 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -62.51 -65.40 -2.89 O2 + O[18O](g) -65.21 -68.10 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 89. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 4.21e-02 + Calcite 4.13e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 2.55e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 5.22e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 3.57e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 4.62e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 2.85e-06 3.39e-08 6.77e-05 + Ca[13C]O[18O]2(s) 5.84e-09 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.00e-12 4.76e-14 9.51e-11 + Ca[14C]O3(s) 3.53e-15 5.18e-18 8.40e-14 + Ca[14C]O2[18O](s) 2.18e-17 3.19e-20 5.17e-16 + Ca[14C]O[18O]2(s) 4.47e-20 6.55e-23 1.06e-18 + Ca[14C][18O]3(s) 3.06e-23 4.48e-26 7.27e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-03 -4.9839 permil + R(13C) 1.11477e-02 -2.9035 permil + R(14C) 8.48899e-14 7.2192 pmc + R(18O) H2O(l) 1.99520e-03 -4.9854 permil + R(18O) OH- 1.92124e-03 -41.873 permil + R(18O) H3O+ 2.04134e-03 18.023 permil + R(13C) CO2(aq) 1.10680e-02 -10.039 permil + R(14C) CO2(aq) 8.36784e-14 7.1162 pmc + R(18O) CO2(aq) 2.07917e-03 36.889 permil + R(18O) HCO3- 1.99520e-03 -4.9854 permil + R(13C) HCO3- 1.11642e-02 -1.4267 permil + R(14C) HCO3- 8.51407e-14 7.2405 pmc + R(18O) CO3-2 1.99520e-03 -4.9854 permil + R(13C) CO3-2 1.11482e-02 -2.8598 permil + R(14C) CO3-2 8.48965e-14 7.2198 pmc + R(13C) CH4(aq) 1.10680e-02 -10.039 permil + R(14C) CH4(aq) 8.36784e-14 7.1162 pmc + R(18O) Calcite 2.05265e-03 23.661 permil + R(13C) Calcite 1.11864e-02 0.5511 permil + R(14C) Calcite 8.54783e-14 7.2693 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5711e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 2.2204e-13 0 +Alpha 14C CH4(aq)/CO2(aq) 1 2.2204e-12 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.510e-05 6.491e-05 + [14C] 4.957e-16 4.943e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.941 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.531e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 1.037e-19 + CH4 1.037e-19 1.039e-19 -18.984 -18.983 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 1.140e-13 + H2 5.698e-14 5.707e-14 -13.244 -13.244 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.895 -65.895 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.294 -68.294 0.001 (0) +[13C](-4) 1.148e-21 + [13C]H4 1.148e-21 1.150e-21 -20.940 -20.939 0.001 (0) +[13C](4) 6.510e-05 + H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) + [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + H[13C][18O]O2- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.583e-08 4.591e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) +[14C](-4) 8.679e-33 + [14C]H4 8.679e-33 8.693e-33 -32.062 -32.061 0.001 (0) +[14C](4) 4.957e-16 + H[14C]O3- 4.005e-16 3.664e-16 -15.397 -15.436 -0.039 (0) + [14C]O2 8.333e-17 8.346e-17 -16.079 -16.079 0.001 (0) + CaH[14C]O3+ 8.456e-18 7.757e-18 -17.073 -17.110 -0.037 (0) + H[14C][18O]O2- 7.990e-19 7.310e-19 -18.097 -18.136 -0.039 (0) + H[14C]O[18O]O- 7.990e-19 7.310e-19 -18.097 -18.136 -0.039 (0) + H[14C]O2[18O]- 7.990e-19 7.310e-19 -18.097 -18.136 -0.039 (0) + Ca[14C]O3 4.636e-19 4.643e-19 -18.334 -18.333 0.001 (0) + [14C]O[18O] 3.465e-19 3.471e-19 -18.460 -18.460 0.001 (0) + [14C]O3-2 2.378e-19 1.666e-19 -18.624 -18.778 -0.155 (0) + CaH[14C]O2[18O]+ 1.687e-20 1.548e-20 -19.773 -19.810 -0.037 (0) + CaH[14C][18O]O2+ 1.687e-20 1.548e-20 -19.773 -19.810 -0.037 (0) + CaH[14C]O[18O]O+ 1.687e-20 1.548e-20 -19.773 -19.810 -0.037 (0) + Ca[14C]O2[18O] 2.775e-21 2.779e-21 -20.557 -20.556 0.001 (0) + H[14C]O[18O]2- 1.594e-21 1.458e-21 -20.797 -20.836 -0.039 (0) + H[14C][18O]2O- 1.594e-21 1.458e-21 -20.797 -20.836 -0.039 (0) + H[14C][18O]O[18O]- 1.594e-21 1.458e-21 -20.797 -20.836 -0.039 (0) + [14C]O2[18O]-2 1.423e-21 9.972e-22 -20.847 -21.001 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.294 -68.294 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.295 -71.295 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -18.08 -20.94 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.97 -21.48 -1.50 [14C][18O]2 + [14C]H4(g) -29.20 -32.06 -2.86 [14C]H4 + [14C]O2(g) -14.61 -16.08 -1.47 [14C]O2 + [14C]O[18O](g) -16.99 -18.78 -1.79 [14C]O[18O] + [18O]2(g) -69.00 -71.29 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.14 -12.98 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.29 -7.58 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.08 -4.88 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.97 -10.28 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -16.12 -18.98 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.09 -13.24 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.00 -65.89 -2.89 O2 + O[18O](g) -65.70 -68.59 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 90. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 4.26e-02 + Calcite 4.18e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 2.58e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 5.29e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 3.62e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 4.68e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 2.88e-06 3.39e-08 6.77e-05 + Ca[13C]O[18O]2(s) 5.91e-09 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.05e-12 4.76e-14 9.51e-11 + Ca[14C]O3(s) 3.54e-15 5.07e-18 8.31e-14 + Ca[14C]O2[18O](s) 2.18e-17 3.13e-20 5.12e-16 + Ca[14C]O[18O]2(s) 4.47e-20 6.42e-23 1.05e-18 + Ca[14C][18O]3(s) 3.06e-23 4.39e-26 7.19e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-03 -4.9838 permil + R(13C) 1.11479e-02 -2.8878 permil + R(14C) 8.40131e-14 7.1446 pmc + R(18O) H2O(l) 1.99520e-03 -4.9853 permil + R(18O) OH- 1.92124e-03 -41.873 permil + R(18O) H3O+ 2.04134e-03 18.023 permil + R(13C) CO2(aq) 1.10681e-02 -10.024 permil + R(14C) CO2(aq) 8.28140e-14 7.0427 pmc + R(18O) CO2(aq) 2.07917e-03 36.889 permil + R(18O) HCO3- 1.99520e-03 -4.9853 permil + R(13C) HCO3- 1.11644e-02 -1.4111 permil + R(14C) HCO3- 8.42612e-14 7.1658 pmc + R(18O) CO3-2 1.99520e-03 -4.9853 permil + R(13C) CO3-2 1.11484e-02 -2.8441 permil + R(14C) CO3-2 8.40195e-14 7.1452 pmc + R(13C) CH4(aq) 1.10681e-02 -10.024 permil + R(14C) CH4(aq) 8.28140e-14 7.0427 pmc + R(18O) Calcite 2.05265e-03 23.661 permil + R(13C) Calcite 1.11865e-02 0.5668 permil + R(14C) Calcite 8.45953e-14 7.1942 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.8842e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5897e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.1324e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -5.218e-12 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.510e-05 6.491e-05 + [14C] 4.906e-16 4.892e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.784 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.531e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 5.805e-21 + CH4 5.805e-21 5.815e-21 -20.236 -20.235 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 5.543e-14 + H2 2.771e-14 2.776e-14 -13.557 -13.557 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.269 -65.269 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.668 -67.668 0.001 (0) +[13C](-4) 6.425e-23 + [13C]H4 6.425e-23 6.436e-23 -22.192 -22.191 0.001 (0) +[13C](4) 6.510e-05 + H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) + [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + H[13C]O[18O]O- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.583e-08 4.591e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) +[14C](-4) 4.808e-34 + [14C]H4 4.808e-34 4.816e-34 -33.318 -33.317 0.001 (0) +[14C](4) 4.906e-16 + H[14C]O3- 3.963e-16 3.626e-16 -15.402 -15.441 -0.039 (0) + [14C]O2 8.247e-17 8.260e-17 -16.084 -16.083 0.001 (0) + CaH[14C]O3+ 8.369e-18 7.677e-18 -17.077 -17.115 -0.037 (0) + H[14C][18O]O2- 7.907e-19 7.234e-19 -18.102 -18.141 -0.039 (0) + H[14C]O[18O]O- 7.907e-19 7.234e-19 -18.102 -18.141 -0.039 (0) + H[14C]O2[18O]- 7.907e-19 7.234e-19 -18.102 -18.141 -0.039 (0) + Ca[14C]O3 4.588e-19 4.595e-19 -18.338 -18.338 0.001 (0) + [14C]O[18O] 3.429e-19 3.435e-19 -18.465 -18.464 0.001 (0) + [14C]O3-2 2.354e-19 1.649e-19 -18.628 -18.783 -0.155 (0) + CaH[14C]O2[18O]+ 1.670e-20 1.532e-20 -19.777 -19.815 -0.037 (0) + CaH[14C][18O]O2+ 1.670e-20 1.532e-20 -19.777 -19.815 -0.037 (0) + CaH[14C]O[18O]O+ 1.670e-20 1.532e-20 -19.777 -19.815 -0.037 (0) + Ca[14C]O2[18O] 2.746e-21 2.751e-21 -20.561 -20.561 0.001 (0) + H[14C][18O]2O- 1.578e-21 1.443e-21 -20.802 -20.841 -0.039 (0) + H[14C][18O]O[18O]- 1.578e-21 1.443e-21 -20.802 -20.841 -0.039 (0) + H[14C]O[18O]2- 1.578e-21 1.443e-21 -20.802 -20.841 -0.039 (0) + [14C]O2[18O]-2 1.409e-21 9.869e-22 -20.851 -21.006 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -67.668 -67.668 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.669 -70.669 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -19.33 -22.19 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.98 -21.48 -1.50 [14C][18O]2 + [14C]H4(g) -30.46 -33.32 -2.86 [14C]H4 + [14C]O2(g) -14.61 -16.08 -1.47 [14C]O2 + [14C]O[18O](g) -17.00 -18.78 -1.79 [14C]O[18O] + [18O]2(g) -68.38 -70.67 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.14 -12.99 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.29 -7.59 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.08 -4.89 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.98 -10.29 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -17.38 -20.24 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.41 -13.56 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -62.38 -65.27 -2.89 O2 + O[18O](g) -65.08 -67.97 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 91. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 4.31e-02 + Calcite 4.23e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 2.61e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 5.35e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 3.66e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 4.73e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 2.92e-06 3.39e-08 6.77e-05 + Ca[13C]O[18O]2(s) 5.98e-09 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.09e-12 4.76e-14 9.51e-11 + Ca[14C]O3(s) 3.54e-15 4.97e-18 8.23e-14 + Ca[14C]O2[18O](s) 2.18e-17 3.06e-20 5.07e-16 + Ca[14C]O[18O]2(s) 4.48e-20 6.28e-23 1.04e-18 + Ca[14C][18O]3(s) 3.06e-23 4.30e-26 7.12e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-03 -4.9836 permil + R(13C) 1.11481e-02 -2.8725 permil + R(14C) 8.31541e-14 7.0716 pmc + R(18O) H2O(l) 1.99520e-03 -4.9851 permil + R(18O) OH- 1.92124e-03 -41.873 permil + R(18O) H3O+ 2.04134e-03 18.023 permil + R(13C) CO2(aq) 1.10683e-02 -10.009 permil + R(14C) CO2(aq) 8.19673e-14 6.9707 pmc + R(18O) CO2(aq) 2.07917e-03 36.889 permil + R(18O) HCO3- 1.99520e-03 -4.9851 permil + R(13C) HCO3- 1.11646e-02 -1.3957 permil + R(14C) HCO3- 8.33997e-14 7.0925 pmc + R(18O) CO3-2 1.99520e-03 -4.9851 permil + R(13C) CO3-2 1.11486e-02 -2.8288 permil + R(14C) CO3-2 8.31605e-14 7.0721 pmc + R(13C) CH4(aq) 1.10683e-02 -10.009 permil + R(14C) CH4(aq) 8.19673e-14 6.9707 pmc + R(18O) Calcite 2.05265e-03 23.661 permil + R(13C) Calcite 1.11867e-02 0.58218 permil + R(14C) Calcite 8.37304e-14 7.1206 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7663e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 2.2204e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -7.9936e-12 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.510e-05 6.491e-05 + [14C] 4.856e-16 4.842e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.447 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.531e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 1.165e-23 + CH4 1.165e-23 1.166e-23 -22.934 -22.933 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 1.173e-14 + H2 5.865e-15 5.875e-15 -14.232 -14.231 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -63.920 -63.920 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -66.319 -66.319 0.001 (0) +[13C](-4) 1.289e-25 + [13C]H4 1.289e-25 1.291e-25 -24.890 -24.889 0.001 (0) +[13C](4) 6.510e-05 + H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) + [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + H[13C]O2[18O]- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.585e-08 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.583e-08 4.591e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) + CaH[13C]O[18O]O+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.212e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) +[14C](-4) 9.546e-37 + [14C]H4 9.546e-37 9.561e-37 -36.020 -36.019 0.001 (0) +[14C](4) 4.856e-16 + H[14C]O3- 3.923e-16 3.589e-16 -15.406 -15.445 -0.039 (0) + [14C]O2 8.162e-17 8.176e-17 -16.088 -16.087 0.001 (0) + CaH[14C]O3+ 8.283e-18 7.599e-18 -17.082 -17.119 -0.037 (0) + H[14C][18O]O2- 7.827e-19 7.160e-19 -18.106 -18.145 -0.039 (0) + H[14C]O[18O]O- 7.827e-19 7.160e-19 -18.106 -18.145 -0.039 (0) + H[14C]O2[18O]- 7.827e-19 7.160e-19 -18.106 -18.145 -0.039 (0) + Ca[14C]O3 4.541e-19 4.548e-19 -18.343 -18.342 0.001 (0) + [14C]O[18O] 3.394e-19 3.400e-19 -18.469 -18.469 0.001 (0) + [14C]O3-2 2.329e-19 1.632e-19 -18.633 -18.787 -0.155 (0) + CaH[14C]O2[18O]+ 1.653e-20 1.516e-20 -19.782 -19.819 -0.037 (0) + CaH[14C][18O]O2+ 1.653e-20 1.516e-20 -19.782 -19.819 -0.037 (0) + CaH[14C]O[18O]O+ 1.653e-20 1.516e-20 -19.782 -19.819 -0.037 (0) + Ca[14C]O2[18O] 2.718e-21 2.723e-21 -20.566 -20.565 0.001 (0) + H[14C][18O]O[18O]- 1.562e-21 1.429e-21 -20.806 -20.845 -0.039 (0) + H[14C]O[18O]2- 1.562e-21 1.429e-21 -20.806 -20.845 -0.039 (0) + H[14C][18O]2O- 1.562e-21 1.429e-21 -20.806 -20.845 -0.039 (0) + [14C]O2[18O]-2 1.394e-21 9.768e-22 -20.856 -21.010 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -66.319 -66.319 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -69.320 -69.320 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -22.03 -24.89 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.98 -21.49 -1.50 [14C][18O]2 + [14C]H4(g) -33.16 -36.02 -2.86 [14C]H4 + [14C]O2(g) -14.62 -16.09 -1.47 [14C]O2 + [14C]O[18O](g) -17.00 -18.79 -1.79 [14C]O[18O] + [18O]2(g) -67.03 -69.32 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.15 -12.99 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.30 -7.59 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.08 -4.89 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.98 -10.29 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -20.07 -22.93 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -11.08 -14.23 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -61.03 -63.92 -2.89 O2 + O[18O](g) -63.73 -66.62 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 92. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 4.36e-02 + Calcite 4.28e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 2.64e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 5.41e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 3.70e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 4.79e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 2.95e-06 3.39e-08 6.77e-05 + Ca[13C]O[18O]2(s) 6.05e-09 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.14e-12 4.76e-14 9.51e-11 + Ca[14C]O3(s) 3.55e-15 4.87e-18 8.15e-14 + Ca[14C]O2[18O](s) 2.18e-17 3.00e-20 5.02e-16 + Ca[14C]O[18O]2(s) 4.48e-20 6.16e-23 1.03e-18 + Ca[14C][18O]3(s) 3.07e-23 4.21e-26 7.05e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-03 -4.9835 permil + R(13C) 1.11483e-02 -2.8575 permil + R(14C) 8.23125e-14 7 pmc + R(18O) H2O(l) 1.99520e-03 -4.985 permil + R(18O) OH- 1.92124e-03 -41.873 permil + R(18O) H3O+ 2.04134e-03 18.023 permil + R(13C) CO2(aq) 1.10685e-02 -9.9936 permil + R(14C) CO2(aq) 8.11377e-14 6.9001 pmc + R(18O) CO2(aq) 2.07917e-03 36.889 permil + R(18O) HCO3- 1.99520e-03 -4.985 permil + R(13C) HCO3- 1.11648e-02 -1.3807 permil + R(14C) HCO3- 8.25557e-14 7.0207 pmc + R(18O) CO3-2 1.99520e-03 -4.985 permil + R(13C) CO3-2 1.11487e-02 -2.8138 permil + R(14C) CO3-2 8.23189e-14 7.0006 pmc + R(13C) CH4(aq) 1.10685e-02 -9.9936 permil + R(14C) CH4(aq) 8.11377e-14 6.9001 pmc + R(18O) Calcite 2.05265e-03 23.662 permil + R(13C) Calcite 1.11869e-02 0.59725 permil + R(14C) Calcite 8.28830e-14 7.0485 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5468e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 6.2172e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 2.2204e-13 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.510e-05 6.491e-05 + [14C] 4.807e-16 4.793e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.134 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.531e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 3.633e-26 + CH4 3.633e-26 3.639e-26 -25.440 -25.439 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 2.772e-15 + H2 1.386e-15 1.388e-15 -14.858 -14.858 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -62.667 -62.667 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -65.066 -65.066 0.001 (0) +[13C](-4) 4.021e-28 + [13C]H4 4.021e-28 4.027e-28 -27.396 -27.395 0.001 (0) +[13C](4) 6.510e-05 + H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) + [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + H[13C][18O]O2- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.583e-08 4.591e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) +[14C](-4) 2.947e-39 + [14C]H4 2.947e-39 2.952e-39 -38.531 -38.530 0.001 (0) +[14C](4) 4.807e-16 + H[14C]O3- 3.883e-16 3.552e-16 -15.411 -15.449 -0.039 (0) + [14C]O2 8.080e-17 8.093e-17 -16.093 -16.092 0.001 (0) + CaH[14C]O3+ 8.200e-18 7.522e-18 -17.086 -17.124 -0.037 (0) + H[14C][18O]O2- 7.747e-19 7.088e-19 -18.111 -18.149 -0.039 (0) + H[14C]O[18O]O- 7.747e-19 7.088e-19 -18.111 -18.149 -0.039 (0) + H[14C]O2[18O]- 7.747e-19 7.088e-19 -18.111 -18.149 -0.039 (0) + Ca[14C]O3 4.495e-19 4.502e-19 -18.347 -18.347 0.001 (0) + [14C]O[18O] 3.360e-19 3.365e-19 -18.474 -18.473 0.001 (0) + [14C]O3-2 2.306e-19 1.615e-19 -18.637 -18.792 -0.155 (0) + CaH[14C]O2[18O]+ 1.636e-20 1.501e-20 -19.786 -19.824 -0.037 (0) + CaH[14C][18O]O2+ 1.636e-20 1.501e-20 -19.786 -19.824 -0.037 (0) + CaH[14C]O[18O]O+ 1.636e-20 1.501e-20 -19.786 -19.824 -0.037 (0) + Ca[14C]O2[18O] 2.691e-21 2.695e-21 -20.570 -20.569 0.001 (0) + H[14C]O[18O]2- 1.546e-21 1.414e-21 -20.811 -20.849 -0.039 (0) + H[14C][18O]2O- 1.546e-21 1.414e-21 -20.811 -20.849 -0.039 (0) + H[14C][18O]O[18O]- 1.546e-21 1.414e-21 -20.811 -20.849 -0.039 (0) + [14C]O2[18O]-2 1.380e-21 9.669e-22 -20.860 -21.015 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -65.066 -65.066 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -68.067 -68.067 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -24.53 -27.39 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.99 -21.49 -1.50 [14C][18O]2 + [14C]H4(g) -35.67 -38.53 -2.86 [14C]H4 + [14C]O2(g) -14.62 -16.09 -1.47 [14C]O2 + [14C]O[18O](g) -17.00 -18.79 -1.79 [14C]O[18O] + [18O]2(g) -65.78 -68.07 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.15 -13.00 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.30 -7.60 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.09 -4.90 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.99 -10.30 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -22.58 -25.44 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -11.71 -14.86 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -59.77 -62.67 -2.89 O2 + O[18O](g) -62.47 -65.37 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 93. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 4.41e-02 + Calcite 4.33e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 2.67e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 5.47e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 3.74e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 4.84e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 2.98e-06 3.39e-08 6.77e-05 + Ca[13C]O[18O]2(s) 6.12e-09 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.19e-12 4.76e-14 9.51e-11 + Ca[14C]O3(s) 3.55e-15 4.77e-18 8.06e-14 + Ca[14C]O2[18O](s) 2.19e-17 2.94e-20 4.97e-16 + Ca[14C]O[18O]2(s) 4.49e-20 6.03e-23 1.02e-18 + Ca[14C][18O]3(s) 3.07e-23 4.13e-26 6.97e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-03 -4.9833 permil + R(13C) 1.11484e-02 -2.8428 permil + R(14C) 8.14878e-14 6.9299 pmc + R(18O) H2O(l) 1.99520e-03 -4.9849 permil + R(18O) OH- 1.92124e-03 -41.872 permil + R(18O) H3O+ 2.04134e-03 18.023 permil + R(13C) CO2(aq) 1.10686e-02 -9.979 permil + R(14C) CO2(aq) 8.03248e-14 6.831 pmc + R(18O) CO2(aq) 2.07917e-03 36.889 permil + R(18O) HCO3- 1.99520e-03 -4.9849 permil + R(13C) HCO3- 1.11649e-02 -1.3659 permil + R(14C) HCO3- 8.17285e-14 6.9504 pmc + R(18O) CO3-2 1.99520e-03 -4.9849 permil + R(13C) CO3-2 1.11489e-02 -2.7991 permil + R(14C) CO3-2 8.14941e-14 6.9304 pmc + R(13C) CH4(aq) 1.10686e-02 -9.979 permil + R(14C) CH4(aq) 8.03248e-14 6.831 pmc + R(18O) Calcite 2.05265e-03 23.662 permil + R(13C) Calcite 1.11870e-02 0.61202 permil + R(14C) Calcite 8.20526e-14 6.9779 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.4811e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -6.1062e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.0103e-11 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.511e-05 6.492e-05 + [14C] 4.759e-16 4.745e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.712 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.531e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 7 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 1.515e-21 + CH4 1.515e-21 1.517e-21 -20.820 -20.819 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 3.961e-14 + H2 1.981e-14 1.984e-14 -13.703 -13.702 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -64.978 -64.977 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.377 -67.376 0.001 (0) +[13C](-4) 1.677e-23 + [13C]H4 1.677e-23 1.679e-23 -22.776 -22.775 0.001 (0) +[13C](4) 6.511e-05 + H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) + [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.583e-08 4.591e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) +[14C](-4) 1.217e-34 + [14C]H4 1.217e-34 1.219e-34 -33.915 -33.914 0.001 (0) +[14C](4) 4.759e-16 + H[14C]O3- 3.844e-16 3.517e-16 -15.415 -15.454 -0.039 (0) + [14C]O2 7.999e-17 8.012e-17 -16.097 -16.096 0.001 (0) + CaH[14C]O3+ 8.117e-18 7.446e-18 -17.091 -17.128 -0.037 (0) + H[14C][18O]O2- 7.670e-19 7.017e-19 -18.115 -18.154 -0.039 (0) + H[14C]O[18O]O- 7.670e-19 7.017e-19 -18.115 -18.154 -0.039 (0) + H[14C]O2[18O]- 7.670e-19 7.017e-19 -18.115 -18.154 -0.039 (0) + Ca[14C]O3 4.450e-19 4.457e-19 -18.352 -18.351 0.001 (0) + [14C]O[18O] 3.326e-19 3.332e-19 -18.478 -18.477 0.001 (0) + [14C]O3-2 2.283e-19 1.599e-19 -18.642 -18.796 -0.155 (0) + CaH[14C]O2[18O]+ 1.620e-20 1.486e-20 -19.791 -19.828 -0.037 (0) + CaH[14C][18O]O2+ 1.620e-20 1.486e-20 -19.791 -19.828 -0.037 (0) + CaH[14C]O[18O]O+ 1.620e-20 1.486e-20 -19.791 -19.828 -0.037 (0) + Ca[14C]O2[18O] 2.664e-21 2.668e-21 -20.575 -20.574 0.001 (0) + H[14C][18O]2O- 1.530e-21 1.400e-21 -20.815 -20.854 -0.039 (0) + H[14C][18O]O[18O]- 1.530e-21 1.400e-21 -20.815 -20.854 -0.039 (0) + H[14C]O[18O]2- 1.530e-21 1.400e-21 -20.815 -20.854 -0.039 (0) + [14C]O2[18O]-2 1.366e-21 9.572e-22 -20.864 -21.019 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -67.377 -67.376 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.378 -70.377 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -19.91 -22.77 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.99 -21.50 -1.50 [14C][18O]2 + [14C]H4(g) -31.05 -33.91 -2.86 [14C]H4 + [14C]O2(g) -14.63 -16.10 -1.47 [14C]O2 + [14C]O[18O](g) -17.01 -18.80 -1.79 [14C]O[18O] + [18O]2(g) -68.09 -70.38 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.16 -13.00 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.30 -7.60 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.09 -4.90 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.99 -10.30 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -17.96 -20.82 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.55 -13.70 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -62.08 -64.98 -2.89 O2 + O[18O](g) -64.78 -67.68 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 94. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 4.46e-02 + Calcite 4.38e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 2.70e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 5.54e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 3.79e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 4.90e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.02e-06 3.39e-08 6.77e-05 + Ca[13C]O[18O]2(s) 6.19e-09 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.24e-12 4.76e-14 9.51e-11 + Ca[14C]O3(s) 3.56e-15 4.68e-18 7.98e-14 + Ca[14C]O2[18O](s) 2.19e-17 2.88e-20 4.92e-16 + Ca[14C]O[18O]2(s) 4.50e-20 5.91e-23 1.01e-18 + Ca[14C][18O]3(s) 3.08e-23 4.05e-26 6.91e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-03 -4.9832 permil + R(13C) 1.11486e-02 -2.8283 permil + R(14C) 8.06795e-14 6.8612 pmc + R(18O) H2O(l) 1.99520e-03 -4.9847 permil + R(18O) OH- 1.92124e-03 -41.872 permil + R(18O) H3O+ 2.04134e-03 18.023 permil + R(13C) CO2(aq) 1.10688e-02 -9.9647 permil + R(14C) CO2(aq) 7.95280e-14 6.7632 pmc + R(18O) CO2(aq) 2.07917e-03 36.89 permil + R(18O) HCO3- 1.99520e-03 -4.9847 permil + R(13C) HCO3- 1.11651e-02 -1.3515 permil + R(14C) HCO3- 8.09178e-14 6.8814 pmc + R(18O) CO3-2 1.99520e-03 -4.9847 permil + R(13C) CO3-2 1.11491e-02 -2.7846 permil + R(14C) CO3-2 8.06857e-14 6.8617 pmc + R(13C) CH4(aq) 1.10688e-02 -9.9647 permil + R(14C) CH4(aq) 7.95280e-14 6.7632 pmc + R(18O) Calcite 2.05265e-03 23.662 permil + R(13C) Calcite 1.11872e-02 0.6265 permil + R(14C) Calcite 8.12386e-14 6.9087 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5452e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 7.1054e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 9.1038e-12 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.511e-05 6.492e-05 + [14C] 4.712e-16 4.698e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.687 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.531e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 9.599e-22 + CH4 9.599e-22 9.615e-22 -21.018 -21.017 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 3.534e-14 + H2 1.767e-14 1.770e-14 -13.753 -13.752 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -64.878 -64.878 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.277 -67.277 0.001 (0) +[13C](-4) 1.062e-23 + [13C]H4 1.062e-23 1.064e-23 -22.974 -22.973 0.001 (0) +[13C](4) 6.511e-05 + H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) + [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.583e-08 4.591e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) + CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) +[14C](-4) 7.634e-35 + [14C]H4 7.634e-35 7.646e-35 -34.117 -34.117 0.001 (0) +[14C](4) 4.712e-16 + H[14C]O3- 3.806e-16 3.482e-16 -15.420 -15.458 -0.039 (0) + [14C]O2 7.919e-17 7.932e-17 -16.101 -16.101 0.001 (0) + CaH[14C]O3+ 8.037e-18 7.373e-18 -17.095 -17.132 -0.037 (0) + H[14C][18O]O2- 7.594e-19 6.947e-19 -18.120 -18.158 -0.039 (0) + H[14C]O[18O]O- 7.594e-19 6.947e-19 -18.120 -18.158 -0.039 (0) + H[14C]O2[18O]- 7.594e-19 6.947e-19 -18.120 -18.158 -0.039 (0) + Ca[14C]O3 4.406e-19 4.413e-19 -18.356 -18.355 0.001 (0) + [14C]O[18O] 3.293e-19 3.299e-19 -18.482 -18.482 0.001 (0) + [14C]O3-2 2.260e-19 1.583e-19 -18.646 -18.800 -0.155 (0) + CaH[14C]O2[18O]+ 1.604e-20 1.471e-20 -19.795 -19.832 -0.037 (0) + CaH[14C][18O]O2+ 1.604e-20 1.471e-20 -19.795 -19.832 -0.037 (0) + CaH[14C]O[18O]O+ 1.604e-20 1.471e-20 -19.795 -19.832 -0.037 (0) + Ca[14C]O2[18O] 2.637e-21 2.642e-21 -20.579 -20.578 0.001 (0) + H[14C][18O]O[18O]- 1.515e-21 1.386e-21 -20.820 -20.858 -0.039 (0) + H[14C]O[18O]2- 1.515e-21 1.386e-21 -20.820 -20.858 -0.039 (0) + H[14C][18O]2O- 1.515e-21 1.386e-21 -20.820 -20.858 -0.039 (0) + [14C]O2[18O]-2 1.353e-21 9.477e-22 -20.869 -21.023 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -67.277 -67.277 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.279 -70.278 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -20.11 -22.97 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.00 -21.50 -1.50 [14C][18O]2 + [14C]H4(g) -31.26 -34.12 -2.86 [14C]H4 + [14C]O2(g) -14.63 -16.10 -1.47 [14C]O2 + [14C]O[18O](g) -17.01 -18.80 -1.79 [14C]O[18O] + [18O]2(g) -67.99 -70.28 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.16 -13.01 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.31 -7.61 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.10 -4.91 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.00 -10.31 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -18.16 -21.02 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.60 -13.75 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -61.99 -64.88 -2.89 O2 + O[18O](g) -64.69 -67.58 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 95. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 4.51e-02 + Calcite 4.43e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 2.73e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 5.60e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 3.83e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 4.95e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.05e-06 3.39e-08 6.77e-05 + Ca[13C]O[18O]2(s) 6.26e-09 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.28e-12 4.76e-14 9.51e-11 + Ca[14C]O3(s) 3.56e-15 4.59e-18 7.91e-14 + Ca[14C]O2[18O](s) 2.19e-17 2.82e-20 4.87e-16 + Ca[14C]O[18O]2(s) 4.50e-20 5.80e-23 9.99e-19 + Ca[14C][18O]3(s) 3.08e-23 3.97e-26 6.84e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-03 -4.9831 permil + R(13C) 1.11487e-02 -2.8142 permil + R(14C) 7.98870e-14 6.7938 pmc + R(18O) H2O(l) 1.99520e-03 -4.9846 permil + R(18O) OH- 1.92124e-03 -41.872 permil + R(18O) H3O+ 2.04134e-03 18.023 permil + R(13C) CO2(aq) 1.10690e-02 -9.9506 permil + R(14C) CO2(aq) 7.87468e-14 6.6968 pmc + R(18O) CO2(aq) 2.07917e-03 36.89 permil + R(18O) HCO3- 1.99520e-03 -4.9846 permil + R(13C) HCO3- 1.11652e-02 -1.3373 permil + R(14C) HCO3- 8.01230e-14 6.8138 pmc + R(18O) CO3-2 1.99520e-03 -4.9846 permil + R(13C) CO3-2 1.11492e-02 -2.7705 permil + R(14C) CO3-2 7.98932e-14 6.7943 pmc + R(13C) CH4(aq) 1.10690e-02 -9.9506 permil + R(14C) CH4(aq) 7.87468e-14 6.6968 pmc + R(18O) Calcite 2.05265e-03 23.662 permil + R(13C) Calcite 1.11874e-02 0.64069 permil + R(14C) Calcite 8.04407e-14 6.8408 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -6.7724e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7404e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.3323e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.1102e-11 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.511e-05 6.492e-05 + [14C] 4.665e-16 4.652e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.407 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.531e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 5.562e-24 + CH4 5.562e-24 5.572e-24 -23.255 -23.254 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 9.752e-15 + H2 4.876e-15 4.884e-15 -14.312 -14.311 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -63.760 -63.759 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -66.159 -66.158 0.001 (0) +[13C](-4) 6.157e-26 + [13C]H4 6.157e-26 6.167e-26 -25.211 -25.210 0.001 (0) +[13C](4) 6.511e-05 + H[13C]O3- 5.252e-05 4.804e-05 -4.280 -4.318 -0.039 (0) + [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + H[13C][18O]O2- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.584e-08 4.591e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) +[14C](-4) 4.380e-37 + [14C]H4 4.380e-37 4.387e-37 -36.358 -36.358 0.001 (0) +[14C](4) 4.665e-16 + H[14C]O3- 3.769e-16 3.448e-16 -15.424 -15.462 -0.039 (0) + [14C]O2 7.842e-17 7.855e-17 -16.106 -16.105 0.001 (0) + CaH[14C]O3+ 7.958e-18 7.300e-18 -17.099 -17.137 -0.037 (0) + H[14C][18O]O2- 7.519e-19 6.879e-19 -18.124 -18.162 -0.039 (0) + H[14C]O[18O]O- 7.519e-19 6.879e-19 -18.124 -18.162 -0.039 (0) + H[14C]O2[18O]- 7.519e-19 6.879e-19 -18.124 -18.162 -0.039 (0) + Ca[14C]O3 4.363e-19 4.370e-19 -18.360 -18.360 0.001 (0) + [14C]O[18O] 3.261e-19 3.266e-19 -18.487 -18.486 0.001 (0) + [14C]O3-2 2.238e-19 1.568e-19 -18.650 -18.805 -0.155 (0) + CaH[14C]O2[18O]+ 1.588e-20 1.457e-20 -19.799 -19.837 -0.037 (0) + CaH[14C][18O]O2+ 1.588e-20 1.457e-20 -19.799 -19.837 -0.037 (0) + CaH[14C]O[18O]O+ 1.588e-20 1.457e-20 -19.799 -19.837 -0.037 (0) + Ca[14C]O2[18O] 2.611e-21 2.616e-21 -20.583 -20.582 0.001 (0) + H[14C]O[18O]2- 1.500e-21 1.372e-21 -20.824 -20.862 -0.039 (0) + H[14C][18O]2O- 1.500e-21 1.372e-21 -20.824 -20.862 -0.039 (0) + H[14C][18O]O[18O]- 1.500e-21 1.372e-21 -20.824 -20.862 -0.039 (0) + [14C]O2[18O]-2 1.340e-21 9.384e-22 -20.873 -21.028 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -66.159 -66.158 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -69.160 -69.159 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -22.35 -25.21 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.00 -21.50 -1.50 [14C][18O]2 + [14C]H4(g) -33.50 -36.36 -2.86 [14C]H4 + [14C]O2(g) -14.64 -16.10 -1.47 [14C]O2 + [14C]O[18O](g) -17.02 -18.80 -1.79 [14C]O[18O] + [18O]2(g) -66.87 -69.16 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.17 -13.01 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.31 -7.61 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.10 -4.91 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.00 -10.31 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -20.39 -23.25 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -11.16 -14.31 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -60.87 -63.76 -2.89 O2 + O[18O](g) -63.57 -66.46 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 96. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 4.56e-02 + Calcite 4.48e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 2.76e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 5.66e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 3.87e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.01e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.08e-06 3.39e-08 6.77e-05 + Ca[13C]O[18O]2(s) 6.33e-09 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.33e-12 4.76e-14 9.51e-11 + Ca[14C]O3(s) 3.57e-15 4.50e-18 7.83e-14 + Ca[14C]O2[18O](s) 2.20e-17 2.77e-20 4.82e-16 + Ca[14C]O[18O]2(s) 4.51e-20 5.69e-23 9.90e-19 + Ca[14C][18O]3(s) 3.08e-23 3.89e-26 6.77e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-03 -4.9829 permil + R(13C) 1.11489e-02 -2.8003 permil + R(14C) 7.91100e-14 6.7277 pmc + R(18O) H2O(l) 1.99521e-03 -4.9844 permil + R(18O) OH- 1.92124e-03 -41.872 permil + R(18O) H3O+ 2.04134e-03 18.024 permil + R(18O) O2(aq) 1.99521e-03 -4.9844 permil + R(13C) CO2(aq) 1.10691e-02 -9.9369 permil + R(14C) CO2(aq) 7.79809e-14 6.6317 pmc + R(18O) CO2(aq) 2.07917e-03 36.89 permil + R(18O) HCO3- 1.99521e-03 -4.9844 permil + R(13C) HCO3- 1.11654e-02 -1.3234 permil + R(14C) HCO3- 7.93436e-14 6.7476 pmc + R(18O) CO3-2 1.99521e-03 -4.9844 permil + R(13C) CO3-2 1.11494e-02 -2.7566 permil + R(14C) CO3-2 7.91161e-14 6.7282 pmc + R(18O) Calcite 2.05265e-03 23.662 permil + R(13C) Calcite 1.11875e-02 0.6546 permil + R(14C) Calcite 7.96583e-14 6.7743 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2399e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7211e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.511e-05 6.492e-05 + [14C] 4.620e-16 4.606e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.150 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.531e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 15 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -123.711 -123.710 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 7.499e-40 + H2 3.749e-40 3.756e-40 -39.426 -39.425 0.001 (0) +O(0) 5.901e-14 + O2 2.939e-14 2.944e-14 -13.532 -13.531 0.001 (0) + O[18O] 1.173e-16 1.175e-16 -15.931 -15.930 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -125.667 -125.666 0.001 (0) +[13C](4) 6.511e-05 + H[13C]O3- 5.252e-05 4.805e-05 -4.280 -4.318 -0.039 (0) + [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.584e-08 4.591e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -136.819 -136.818 0.001 (0) +[14C](4) 4.620e-16 + H[14C]O3- 3.732e-16 3.414e-16 -15.428 -15.467 -0.039 (0) + [14C]O2 7.765e-17 7.778e-17 -16.110 -16.109 0.001 (0) + CaH[14C]O3+ 7.881e-18 7.229e-18 -17.103 -17.141 -0.037 (0) + H[14C][18O]O2- 7.446e-19 6.812e-19 -18.128 -18.167 -0.039 (0) + H[14C]O[18O]O- 7.446e-19 6.812e-19 -18.128 -18.167 -0.039 (0) + H[14C]O2[18O]- 7.446e-19 6.812e-19 -18.128 -18.167 -0.039 (0) + Ca[14C]O3 4.320e-19 4.327e-19 -18.364 -18.364 0.001 (0) + [14C]O[18O] 3.229e-19 3.234e-19 -18.491 -18.490 0.001 (0) + [14C]O3-2 2.216e-19 1.553e-19 -18.654 -18.809 -0.155 (0) + CaH[14C]O2[18O]+ 1.572e-20 1.442e-20 -19.803 -19.841 -0.037 (0) + CaH[14C][18O]O2+ 1.572e-20 1.442e-20 -19.803 -19.841 -0.037 (0) + CaH[14C]O[18O]O+ 1.572e-20 1.442e-20 -19.803 -19.841 -0.037 (0) + Ca[14C]O2[18O] 2.586e-21 2.590e-21 -20.587 -20.587 0.001 (0) + H[14C][18O]2O- 1.486e-21 1.359e-21 -20.828 -20.867 -0.039 (0) + H[14C][18O]O[18O]- 1.486e-21 1.359e-21 -20.828 -20.867 -0.039 (0) + H[14C]O[18O]2- 1.486e-21 1.359e-21 -20.828 -20.867 -0.039 (0) + [14C]O2[18O]-2 1.327e-21 9.293e-22 -20.877 -21.032 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.175e-16 + O[18O] 1.173e-16 1.175e-16 -15.931 -15.930 0.001 (0) + [18O]2 1.170e-19 1.172e-19 -18.932 -18.931 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.81 -125.67 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.01 -21.51 -1.50 [14C][18O]2 + [14C]H4(g) -133.96 -136.82 -2.86 [14C]H4 + [14C]O2(g) -14.64 -16.11 -1.47 [14C]O2 + [14C]O[18O](g) -17.02 -18.81 -1.79 [14C]O[18O] + [18O]2(g) -16.64 -18.93 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.17 -13.01 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.32 -7.61 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.11 -4.91 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.00 -10.31 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.85 -123.71 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.28 -39.43 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.64 -13.53 -2.89 O2 + O[18O](g) -13.34 -16.23 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 97. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 4.61e-02 + Calcite 4.53e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 2.79e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 5.72e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 3.91e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.06e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.12e-06 3.39e-08 6.77e-05 + Ca[13C]O[18O]2(s) 6.40e-09 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.38e-12 4.76e-14 9.51e-11 + Ca[14C]O3(s) 3.57e-15 4.41e-18 7.75e-14 + Ca[14C]O2[18O](s) 2.20e-17 2.72e-20 4.77e-16 + Ca[14C]O[18O]2(s) 4.51e-20 5.58e-23 9.80e-19 + Ca[14C][18O]3(s) 3.09e-23 3.82e-26 6.71e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-03 -4.9828 permil + R(13C) 1.11490e-02 -2.7867 permil + R(14C) 7.83479e-14 6.6629 pmc + R(18O) H2O(l) 1.99521e-03 -4.9843 permil + R(18O) OH- 1.92124e-03 -41.872 permil + R(18O) H3O+ 2.04134e-03 18.024 permil + R(18O) O2(aq) 1.99521e-03 -4.9843 permil + R(13C) CO2(aq) 1.10693e-02 -9.9234 permil + R(14C) CO2(aq) 7.72297e-14 6.5678 pmc + R(18O) CO2(aq) 2.07917e-03 36.89 permil + R(18O) HCO3- 1.99521e-03 -4.9843 permil + R(13C) HCO3- 1.11656e-02 -1.3098 permil + R(14C) HCO3- 7.85793e-14 6.6826 pmc + R(18O) CO3-2 1.99521e-03 -4.9843 permil + R(13C) CO3-2 1.11495e-02 -2.743 permil + R(14C) CO3-2 7.83539e-14 6.6634 pmc + R(18O) Calcite 2.05265e-03 23.662 permil + R(13C) Calcite 1.11877e-02 0.66825 permil + R(14C) Calcite 7.88909e-14 6.709 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2634e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6811e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.511e-05 6.492e-05 + [14C] 4.575e-16 4.562e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.200 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.531e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.111 -124.111 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 5.955e-40 + H2 2.978e-40 2.983e-40 -39.526 -39.525 0.001 (0) +O(0) 9.357e-14 + O2 4.660e-14 4.667e-14 -13.332 -13.331 0.001 (0) + O[18O] 1.859e-16 1.862e-16 -15.731 -15.730 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.067 -126.067 0.001 (0) +[13C](4) 6.511e-05 + H[13C]O3- 5.252e-05 4.805e-05 -4.280 -4.318 -0.039 (0) + [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.584e-08 4.591e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) + CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.224 -137.223 0.001 (0) +[14C](4) 4.575e-16 + H[14C]O3- 3.696e-16 3.381e-16 -15.432 -15.471 -0.039 (0) + [14C]O2 7.691e-17 7.703e-17 -16.114 -16.113 0.001 (0) + CaH[14C]O3+ 7.805e-18 7.159e-18 -17.108 -17.145 -0.037 (0) + H[14C][18O]O2- 7.374e-19 6.746e-19 -18.132 -18.171 -0.039 (0) + H[14C]O[18O]O- 7.374e-19 6.746e-19 -18.132 -18.171 -0.039 (0) + H[14C]O2[18O]- 7.374e-19 6.746e-19 -18.132 -18.171 -0.039 (0) + Ca[14C]O3 4.279e-19 4.286e-19 -18.369 -18.368 0.001 (0) + [14C]O[18O] 3.198e-19 3.203e-19 -18.495 -18.494 0.001 (0) + [14C]O3-2 2.195e-19 1.538e-19 -18.659 -18.813 -0.155 (0) + CaH[14C]O2[18O]+ 1.557e-20 1.428e-20 -19.808 -19.845 -0.037 (0) + CaH[14C][18O]O2+ 1.557e-20 1.428e-20 -19.808 -19.845 -0.037 (0) + CaH[14C]O[18O]O+ 1.557e-20 1.428e-20 -19.808 -19.845 -0.037 (0) + Ca[14C]O2[18O] 2.561e-21 2.565e-21 -20.592 -20.591 0.001 (0) + H[14C][18O]O[18O]- 1.471e-21 1.346e-21 -20.832 -20.871 -0.039 (0) + H[14C]O[18O]2- 1.471e-21 1.346e-21 -20.832 -20.871 -0.039 (0) + H[14C][18O]2O- 1.471e-21 1.346e-21 -20.832 -20.871 -0.039 (0) + [14C]O2[18O]-2 1.314e-21 9.203e-22 -20.881 -21.036 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 1.863e-16 + O[18O] 1.859e-16 1.862e-16 -15.731 -15.730 0.001 (0) + [18O]2 1.855e-19 1.858e-19 -18.732 -18.731 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.21 -126.07 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.01 -21.51 -1.50 [14C][18O]2 + [14C]H4(g) -134.36 -137.22 -2.86 [14C]H4 + [14C]O2(g) -14.64 -16.11 -1.47 [14C]O2 + [14C]O[18O](g) -17.03 -18.81 -1.79 [14C]O[18O] + [18O]2(g) -16.44 -18.73 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.17 -13.02 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.32 -7.62 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.11 -4.92 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.01 -10.32 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.25 -124.11 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.38 -39.53 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.44 -13.33 -2.89 O2 + O[18O](g) -13.14 -16.03 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 98. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 4.66e-02 + Calcite 4.58e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 2.82e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 5.78e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 3.96e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.12e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.15e-06 3.39e-08 6.77e-05 + Ca[13C]O[18O]2(s) 6.47e-09 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.43e-12 4.76e-14 9.51e-11 + Ca[14C]O3(s) 3.58e-15 4.33e-18 7.68e-14 + Ca[14C]O2[18O](s) 2.20e-17 2.66e-20 4.73e-16 + Ca[14C]O[18O]2(s) 4.52e-20 5.47e-23 9.71e-19 + Ca[14C][18O]3(s) 3.09e-23 3.74e-26 6.64e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-03 -4.9827 permil + R(13C) 1.11492e-02 -2.7734 permil + R(14C) 7.76004e-14 6.5993 pmc + R(18O) H2O(l) 1.99521e-03 -4.9842 permil + R(18O) OH- 1.92124e-03 -41.872 permil + R(18O) H3O+ 2.04134e-03 18.024 permil + R(18O) O2(aq) 1.99521e-03 -4.9842 permil + R(13C) CO2(aq) 1.10694e-02 -9.9101 permil + R(14C) CO2(aq) 7.64928e-14 6.5051 pmc + R(18O) CO2(aq) 2.07917e-03 36.89 permil + R(18O) HCO3- 1.99521e-03 -4.9842 permil + R(13C) HCO3- 1.11657e-02 -1.2964 permil + R(14C) HCO3- 7.78296e-14 6.6188 pmc + R(18O) CO3-2 1.99521e-03 -4.9842 permil + R(13C) CO3-2 1.11497e-02 -2.7297 permil + R(14C) CO3-2 7.76063e-14 6.5998 pmc + R(18O) Calcite 2.05265e-03 23.662 permil + R(13C) Calcite 1.11878e-02 0.68164 permil + R(14C) Calcite 7.81382e-14 6.645 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2645e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -6.1062e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6153e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.511e-05 6.492e-05 + [14C] 4.532e-16 4.519e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.243 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.531e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.455 -124.455 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 4.886e-40 + H2 2.443e-40 2.447e-40 -39.612 -39.611 0.001 (0) +O(0) 1.390e-13 + O2 6.922e-14 6.934e-14 -13.160 -13.159 0.001 (0) + O[18O] 2.762e-16 2.767e-16 -15.559 -15.558 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.411 -126.410 0.001 (0) +[13C](4) 6.511e-05 + H[13C]O3- 5.252e-05 4.805e-05 -4.280 -4.318 -0.039 (0) + [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + H[13C][18O]O2- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.584e-08 4.591e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.572 -137.571 0.001 (0) +[14C](4) 4.532e-16 + H[14C]O3- 3.661e-16 3.349e-16 -15.436 -15.475 -0.039 (0) + [14C]O2 7.617e-17 7.630e-17 -16.118 -16.117 0.001 (0) + CaH[14C]O3+ 7.730e-18 7.091e-18 -17.112 -17.149 -0.037 (0) + H[14C][18O]O2- 7.304e-19 6.682e-19 -18.136 -18.175 -0.039 (0) + H[14C]O[18O]O- 7.304e-19 6.682e-19 -18.136 -18.175 -0.039 (0) + H[14C]O2[18O]- 7.304e-19 6.682e-19 -18.136 -18.175 -0.039 (0) + Ca[14C]O3 4.238e-19 4.245e-19 -18.373 -18.372 0.001 (0) + [14C]O[18O] 3.167e-19 3.173e-19 -18.499 -18.499 0.001 (0) + [14C]O3-2 2.174e-19 1.523e-19 -18.663 -18.817 -0.155 (0) + CaH[14C]O2[18O]+ 1.542e-20 1.415e-20 -19.812 -19.849 -0.037 (0) + CaH[14C][18O]O2+ 1.542e-20 1.415e-20 -19.812 -19.849 -0.037 (0) + CaH[14C]O[18O]O+ 1.542e-20 1.415e-20 -19.812 -19.849 -0.037 (0) + Ca[14C]O2[18O] 2.537e-21 2.541e-21 -20.596 -20.595 0.001 (0) + H[14C]O[18O]2- 1.457e-21 1.333e-21 -20.836 -20.875 -0.039 (0) + H[14C][18O]2O- 1.457e-21 1.333e-21 -20.836 -20.875 -0.039 (0) + H[14C][18O]O[18O]- 1.457e-21 1.333e-21 -20.836 -20.875 -0.039 (0) + [14C]O2[18O]-2 1.301e-21 9.116e-22 -20.886 -21.040 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.768e-16 + O[18O] 2.762e-16 2.767e-16 -15.559 -15.558 0.001 (0) + [18O]2 2.756e-19 2.760e-19 -18.560 -18.559 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.55 -126.41 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.01 -21.52 -1.50 [14C][18O]2 + [14C]H4(g) -134.71 -137.57 -2.86 [14C]H4 + [14C]O2(g) -14.65 -16.12 -1.47 [14C]O2 + [14C]O[18O](g) -17.03 -18.82 -1.79 [14C]O[18O] + [18O]2(g) -16.27 -18.56 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.18 -13.02 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.33 -7.62 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.11 -4.92 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.01 -10.32 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.59 -124.45 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.46 -39.61 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.27 -13.16 -2.89 O2 + O[18O](g) -12.97 -15.86 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 99. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 4.71e-02 + Calcite 4.63e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 2.85e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 5.85e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.00e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.17e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.19e-06 3.39e-08 6.77e-05 + Ca[13C]O[18O]2(s) 6.54e-09 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.48e-12 4.76e-14 9.51e-11 + Ca[14C]O3(s) 3.58e-15 4.24e-18 7.61e-14 + Ca[14C]O2[18O](s) 2.20e-17 2.61e-20 4.68e-16 + Ca[14C]O[18O]2(s) 4.52e-20 5.37e-23 9.62e-19 + Ca[14C][18O]3(s) 3.10e-23 3.67e-26 6.58e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-03 -4.9825 permil + R(13C) 1.11493e-02 -2.7603 permil + R(14C) 7.68670e-14 6.5369 pmc + R(18O) H2O(l) 1.99521e-03 -4.984 permil + R(18O) OH- 1.92124e-03 -41.872 permil + R(18O) H3O+ 2.04134e-03 18.024 permil + R(18O) O2(aq) 1.99521e-03 -4.984 permil + R(13C) CO2(aq) 1.10695e-02 -9.8971 permil + R(14C) CO2(aq) 7.57699e-14 6.4436 pmc + R(18O) CO2(aq) 2.07917e-03 36.89 permil + R(18O) HCO3- 1.99521e-03 -4.984 permil + R(13C) HCO3- 1.11659e-02 -1.2833 permil + R(14C) HCO3- 7.70940e-14 6.5562 pmc + R(18O) CO3-2 1.99521e-03 -4.984 permil + R(13C) CO3-2 1.11498e-02 -2.7166 permil + R(14C) CO3-2 7.68729e-14 6.5374 pmc + R(18O) Calcite 2.05265e-03 23.663 permil + R(13C) Calcite 1.11880e-02 0.69477 permil + R(14C) Calcite 7.73997e-14 6.5822 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2512e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6639e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.511e-05 6.492e-05 + [14C] 4.489e-16 4.476e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.208 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.531e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 7 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.176 -124.176 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.088e-08 6.098e-08 -7.215 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 5.737e-40 + H2 2.868e-40 2.873e-40 -39.542 -39.542 0.001 (0) +O(0) 1.008e-13 + O2 5.022e-14 5.030e-14 -13.299 -13.298 0.001 (0) + O[18O] 2.004e-16 2.007e-16 -15.698 -15.697 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.132 -126.132 0.001 (0) +[13C](4) 6.511e-05 + H[13C]O3- 5.252e-05 4.805e-05 -4.280 -4.318 -0.039 (0) + [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + H[13C]O[18O]O- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-07 9.586e-08 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.088e-08 6.098e-08 -7.215 -7.215 0.001 (0) + [13C]O[18O] 4.584e-08 4.591e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.297 -137.296 0.001 (0) +[14C](4) 4.489e-16 + H[14C]O3- 3.626e-16 3.317e-16 -15.441 -15.479 -0.039 (0) + [14C]O2 7.545e-17 7.558e-17 -16.122 -16.122 0.001 (0) + CaH[14C]O3+ 7.657e-18 7.024e-18 -17.116 -17.153 -0.037 (0) + H[14C][18O]O2- 7.235e-19 6.619e-19 -18.141 -18.179 -0.039 (0) + H[14C]O[18O]O- 7.235e-19 6.619e-19 -18.141 -18.179 -0.039 (0) + H[14C]O2[18O]- 7.235e-19 6.619e-19 -18.141 -18.179 -0.039 (0) + Ca[14C]O3 4.198e-19 4.205e-19 -18.377 -18.376 0.001 (0) + [14C]O[18O] 3.138e-19 3.143e-19 -18.503 -18.503 0.001 (0) + [14C]O3-2 2.153e-19 1.509e-19 -18.667 -18.821 -0.155 (0) + CaH[14C]O2[18O]+ 1.528e-20 1.401e-20 -19.816 -19.853 -0.037 (0) + CaH[14C][18O]O2+ 1.528e-20 1.401e-20 -19.816 -19.853 -0.037 (0) + CaH[14C]O[18O]O+ 1.528e-20 1.401e-20 -19.816 -19.853 -0.037 (0) + Ca[14C]O2[18O] 2.513e-21 2.517e-21 -20.600 -20.599 0.001 (0) + H[14C][18O]2O- 1.443e-21 1.321e-21 -20.841 -20.879 -0.039 (0) + H[14C][18O]O[18O]- 1.443e-21 1.321e-21 -20.841 -20.879 -0.039 (0) + H[14C]O[18O]2- 1.443e-21 1.321e-21 -20.841 -20.879 -0.039 (0) + [14C]O2[18O]-2 1.289e-21 9.029e-22 -20.890 -21.044 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.008e-16 + O[18O] 2.004e-16 2.007e-16 -15.698 -15.697 0.001 (0) + [18O]2 1.999e-19 2.002e-19 -18.699 -18.698 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.27 -126.13 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.02 -21.52 -1.50 [14C][18O]2 + [14C]H4(g) -134.44 -137.30 -2.86 [14C]H4 + [14C]O2(g) -14.65 -16.12 -1.47 [14C]O2 + [14C]O[18O](g) -17.03 -18.82 -1.79 [14C]O[18O] + [18O]2(g) -16.41 -18.70 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.18 -13.03 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.33 -7.63 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.12 -4.93 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.02 -10.33 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.32 -124.18 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.39 -39.54 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.41 -13.30 -2.89 O2 + O[18O](g) -13.11 -16.00 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 100. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 5.0000e-04 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 4.76e-02 + Calcite 4.67e-02 4.91e-04 9.83e-01 + CaCO2[18O](s) 2.88e-04 3.03e-06 6.05e-03 + CaCO[18O]2(s) 5.91e-07 6.21e-09 1.24e-05 + CaC[18O]3(s) 4.04e-10 4.25e-12 8.50e-09 + Ca[13C]O3(s) 5.23e-04 5.50e-06 1.10e-02 + Ca[13C]O2[18O](s) 3.22e-06 3.39e-08 6.77e-05 + Ca[13C]O[18O]2(s) 6.61e-09 6.96e-11 1.39e-07 + Ca[13C][18O]3(s) 4.52e-12 4.76e-14 9.51e-11 + Ca[14C]O3(s) 3.58e-15 4.16e-18 7.54e-14 + Ca[14C]O2[18O](s) 2.21e-17 2.57e-20 4.64e-16 + Ca[14C]O[18O]2(s) 4.53e-20 5.27e-23 9.53e-19 + Ca[14C][18O]3(s) 3.10e-23 3.60e-26 6.52e-22 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-03 -4.9824 permil + R(13C) 1.11495e-02 -2.7474 permil + R(14C) 7.61473e-14 6.4757 pmc + R(18O) H2O(l) 1.99521e-03 -4.9839 permil + R(18O) OH- 1.92124e-03 -41.871 permil + R(18O) H3O+ 2.04134e-03 18.024 permil + R(18O) O2(aq) 1.99521e-03 -4.9839 permil + R(13C) CO2(aq) 1.10697e-02 -9.8844 permil + R(14C) CO2(aq) 7.50605e-14 6.3833 pmc + R(18O) CO2(aq) 2.07917e-03 36.89 permil + R(18O) HCO3- 1.99521e-03 -4.9839 permil + R(13C) HCO3- 1.11660e-02 -1.2705 permil + R(14C) HCO3- 7.63722e-14 6.4949 pmc + R(18O) CO3-2 1.99521e-03 -4.9839 permil + R(13C) CO3-2 1.11500e-02 -2.7037 permil + R(14C) CO3-2 7.61532e-14 6.4762 pmc + R(18O) Calcite 2.05265e-03 23.663 permil + R(13C) Calcite 1.11881e-02 0.70766 permil + R(14C) Calcite 7.66750e-14 6.5206 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2771e-09 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -6.3283e-12 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6024e-09 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-03 5.823e-03 + Ca 2.451e-03 2.444e-03 + [13C] 6.511e-05 6.492e-05 + [14C] 4.447e-16 4.434e-16 + [18O] 1.109e-01 1.106e-01 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.241 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength (mol/kgw) = 7.138e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 4.902e-03 + Total CO2 (mol/kg) = 5.840e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.531e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 2 + Total H = 1.110126e+02 + Total O = 5.540996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 + OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) + H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -124.441 -124.440 0.001 (0) +C(4) 5.840e-03 + HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) + CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-06 1.962e-06 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-08 1.713e-08 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-08 1.175e-08 -7.776 -7.930 -0.155 (0) +Ca 2.451e-03 + Ca+2 2.345e-03 1.659e-03 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-05 9.111e-05 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-06 5.470e-06 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.088e-08 6.099e-08 -7.215 -7.215 0.001 (0) + CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) +H(0) 4.927e-40 + H2 2.464e-40 2.468e-40 -39.608 -39.608 0.001 (0) +O(0) 1.367e-13 + O2 6.807e-14 6.818e-14 -13.167 -13.166 0.001 (0) + O[18O] 2.716e-16 2.721e-16 -15.566 -15.565 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -126.397 -126.396 0.001 (0) +[13C](4) 6.511e-05 + H[13C]O3- 5.252e-05 4.805e-05 -4.280 -4.318 -0.039 (0) + [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-06 1.017e-06 -5.955 -5.993 -0.037 (0) + H[13C]O2[18O]- 1.048e-07 9.587e-08 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-07 9.587e-08 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-07 9.587e-08 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.088e-08 6.099e-08 -7.215 -7.215 0.001 (0) + [13C]O[18O] 4.584e-08 4.591e-08 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.123e-08 2.188e-08 -7.505 -7.660 -0.155 (0) + CaH[13C]O[18O]O+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.213e-09 2.030e-09 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.644e-10 3.650e-10 -9.438 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -137.565 -137.565 0.001 (0) +[14C](4) 4.447e-16 + H[14C]O3- 3.592e-16 3.286e-16 -15.445 -15.483 -0.039 (0) + [14C]O2 7.475e-17 7.487e-17 -16.126 -16.126 0.001 (0) + CaH[14C]O3+ 7.585e-18 6.958e-18 -17.120 -17.157 -0.037 (0) + H[14C][18O]O2- 7.167e-19 6.557e-19 -18.145 -18.183 -0.039 (0) + H[14C]O[18O]O- 7.167e-19 6.557e-19 -18.145 -18.183 -0.039 (0) + H[14C]O2[18O]- 7.167e-19 6.557e-19 -18.145 -18.183 -0.039 (0) + Ca[14C]O3 4.158e-19 4.165e-19 -18.381 -18.380 0.001 (0) + [14C]O[18O] 3.108e-19 3.113e-19 -18.507 -18.507 0.001 (0) + [14C]O3-2 2.133e-19 1.494e-19 -18.671 -18.826 -0.155 (0) + CaH[14C]O2[18O]+ 1.513e-20 1.388e-20 -19.820 -19.858 -0.037 (0) + CaH[14C][18O]O2+ 1.513e-20 1.388e-20 -19.820 -19.858 -0.037 (0) + CaH[14C]O[18O]O+ 1.513e-20 1.388e-20 -19.820 -19.858 -0.037 (0) + Ca[14C]O2[18O] 2.489e-21 2.493e-21 -20.604 -20.603 0.001 (0) + H[14C][18O]O[18O]- 1.430e-21 1.308e-21 -20.845 -20.883 -0.039 (0) + H[14C]O[18O]2- 1.430e-21 1.308e-21 -20.845 -20.883 -0.039 (0) + H[14C][18O]2O- 1.430e-21 1.308e-21 -20.845 -20.883 -0.039 (0) + [14C]O2[18O]-2 1.277e-21 8.945e-22 -20.894 -21.048 -0.155 (0) +[18O](-2) 1.109e-01 + H2[18O] 1.108e-01 1.991e-03 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-06 8.586e-06 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-06 4.148e-06 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) +[18O](0) 2.722e-16 + O[18O] 2.716e-16 2.721e-16 -15.566 -15.565 0.001 (0) + [18O]2 2.710e-19 2.714e-19 -18.567 -18.566 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.54 -126.40 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.02 -21.53 -1.50 [14C][18O]2 + [14C]H4(g) -134.70 -137.56 -2.86 [14C]H4 + [14C]O2(g) -14.66 -16.13 -1.47 [14C]O2 + [14C]O[18O](g) -17.04 -18.83 -1.79 [14C]O[18O] + [18O]2(g) -16.28 -18.57 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.19 -13.03 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.33 -7.63 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.12 -4.93 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.02 -10.33 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.58 -124.44 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.46 -39.61 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.27 -13.17 -2.89 O2 + O[18O](g) -12.97 -15.87 -2.89 O[18O] + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +-------------------------------------- +Reading input data for simulation 114. +-------------------------------------- + +------------------------------- +End of Run after 0.714 Seconds. +------------------------------- + diff --git a/phreeqc3-examples/ex21 b/phreeqc3-examples/ex21 new file mode 100644 index 00000000..66e84c37 --- /dev/null +++ b/phreeqc3-examples/ex21 @@ -0,0 +1,357 @@ +TITLE Diffusion through Opalinus Clay in a radial diffusion cell, Appelo, Van Loon and Wersin, 2010, GCA 74, 1201 + +KNOBS; -tol 1e-16 +SOLUTION_MASTER_SPECIES +# element species alk gfw_formula element_gfw + Hto Hto 0.0 20 20 + Na_tr Na_tr+ 0.0 22 22 + Cl_tr Cl_tr- 0.0 36 36 + Cs Cs+ 0.0 132.905 132.905 +SOLUTION_SPECIES + Hto = Hto; log_k 0; -gamma 1e6 0; -dw 2.236e-9 + # Na_tr+ = Na_tr+; log_k 0; -gamma 4.0 0.075; -dw 1.33e-9; -erm_ddl 1.23 + # Cl_tr- = Cl_tr-; log_k 0; -gamma 3.5 0.015; -dw 1.31e-9 # dw = dw(water) / 1.55 = 2.03e-9 / 1.55 + # Cs+ = Cs+; log_k 0; -gamma 3.5 0.015; -dw 2.07e-9; -erm_ddl 1.23 +# adapted for the harmonic mean calc's in version 3.4.2 + Na_tr+ = Na_tr+; log_k 0; -gamma 4.0 0.075; -dw 1.33e-9; -erm_ddl 1.6 + Cl_tr- = Cl_tr-; log_k 0; -gamma 3.5 0.015; -dw 1.18e-9 # dw = dw(water) / 1.72 = 2.03e-9 / 1.72 + Cs+ = Cs+; log_k 0; -gamma 3.5 0.015; -dw 2.07e-9; -erm_ddl 1.6 +SURFACE_MASTER_SPECIES + Su_fes Su_fes- # Frayed Edge Sites + Su_ii Su_ii- # Type II sites of intermediate strength + Su_ Su_- # Double layer, planar sites are modeled with EXCHANGE +SURFACE_SPECIES + Su_fes- = Su_fes-; log_k 0 + Na+ + Su_fes- = NaSu_fes; log_k 10 + Na_tr+ + Su_fes- = Na_trSu_fes; log_k 10 + K+ + Su_fes- = KSu_fes; log_k 12.4 + Cs+ + Su_fes- = CsSu_fes; log_k 17.14 + + Su_ii- = Su_ii-; log_k 0 + Na+ + Su_ii- = NaSu_ii; log_k 10 + Na_tr+ + Su_ii- = Na_trSu_ii; log_k 10 + K+ + Su_ii- = KSu_ii; log_k 12.1 + Cs+ + Su_ii- = CsSu_ii; log_k 14.6 + + Su_- = Su_-; log_k 0 + +EXCHANGE_SPECIES + Na_tr+ + X- = Na_trX; log_k 0.0; -gamma 4.0 0.075 + Cs+ + X- = CsX; log_k 2.04; -gamma 3.5 0.015 + +SOLUTION 0-2 column with only cell 1, two boundary solutions 0 and 2. + Na 1; Cl 1 +END + + + +SOLUTION 3 tracer solution + pH 7.6; pe 14 O2(g) -1.0; temp 23 + Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 + Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 +# uncomment tracer concentrations and kg water 1 by 1... + Hto 1.14e-6; -water 0.2 + # Cl_tr 2.505e-2; -water 0.502 + # Cs 1; Na_tr 1.87e-7; -water 1.02 +SELECTED_OUTPUT + -file radial; -reset false +USER_PUNCH + # Define symbols and pi... +1 nl$ = EOL$ # newline +2 x$ = CHR$(35) # cross '#' +3 sc$ = CHR$(59) # semicolon ';' +4 pi = 2 * ARCTAN(1e10) # 3.14159... + + # Define experimental parameters... +10 height = 0.052 # length of the clay cylinder / m +20 r_int = 6.58e-3 # inner radius of clay cylinder / m +30 r_ext = 25.4e-3 # outer radius +40 thickn_filter1 = 1.8e-3 # tracer-in filter thickness / m +50 thickn_filter2 = 1.6e-3 # tracer-out filter thickness / m +60 por_filter1 = 0.418 # porosity +70 por_filter2 = 0.367 +80 G_filter1 = 4.18 # geometrical factor. (for filters, G = por / 10) +90 G_filter2 = 3.67 +100 V_end = 0.2 # volume of the tracer-out solution / L +110 thickn_clay = r_ext - r_int # clay thickness / m +120 por_clay = 0.159 +130 rho_b_eps = 2.7 * (1 - por_clay) / por_clay # clay bulk density / porosity / (kg/L) +# 140 CEC = 0.12 * rho_b_eps # CEC / (eq/L porewater) + # adapted for the harmonic mean calc's in version 3.4.2 +140 CEC = 0.09 * rho_b_eps # CEC / (eq/L porewater) +150 A_por = 37e3 * rho_b_eps # pore surface area / (m²/L porewater) + +160 DIM tracer$(4), exp_time(4), scale_y1$(4), scale_y2$(4), profile_y1$(4), profile_y2$(4) +170 DATA 'Hto', 'Cl_tr', 'Na_tr', 'Cs' +180 READ tracer$(1), tracer$(2), tracer$(3), tracer$(4) + # experimental times (seconds) for HTO, 36Cl, 22Na and Cs, respectively, + # in order of increasing times... +200 DATA 86400 * 20, 86400 * 40, 86400 * 45, 86400 * 1000 +210 READ exp_time(1), exp_time(2), exp_time(3), exp_time(4) + # scale y1-axis (flux) (not used)... +230 DATA '1', '1', '1', '1' +240 READ scale_y1$(1), scale_y1$(2), scale_y1$(3), scale_y1$(4) + # scale y2-axis (mass) (not used)... +260 DATA '1', '1', '1', '1' +270 READ scale_y2$(1), scale_y2$(2), scale_y2$(3), scale_y2$(4) + # scale max of the profile y axes... +280 DATA '0 1.2e-9', '0 2.5e-5', '0 2e-10', '0 auto' +290 READ profile_y1$(1), profile_y1$(2), profile_y1$(3), profile_y1$(4) +300 DATA '0 1.2e-9', '0 2.5e-5', '0 6e-10', '0 auto' +310 READ profile_y2$(1), profile_y2$(2), profile_y2$(3), profile_y2$(4) + + # Define model parameters... +350 Dw = 2.5e-9 # default tracer diffusion coefficient / (m²/s) +360 nfilt1 = 1 # number of cells in filter 1 +370 nfilt2 = 1 # number of cells in filter 2 +380 nclay = 11 # number of clay cells +390 f_free = 0.117 # fraction of free pore water (0.01 - 1) +400 f_DL_charge = 0.45 # fraction of CEC charge in electrical double layer +410 tort_n = -0.99 # exponent in Archie's law, -1.045 without filters +420 G_clay = por_clay^tort_n # geometrical factor +430 interlayer_D$ = 'false' # 'true' or 'false' for interlayer diffusion +# 440 G_IL = 700 # geometrical factor for clay interlayers + # adapted for the harmonic mean calc's in version 3.4.2 +440 G_IL = 1300 # geometrical factor for clay interlayers +450 punch_time = 60 * 60 * 6 # punch time / seconds +460 profile$ = 'true' # 'true' or 'false' for c/x profile visualization +470 IF nfilt1 = 0 THEN thickn_filter1 = 0 +480 IF nfilt2 = 0 THEN thickn_filter2 = 0 + + # See which tracer is present... +490 IF tot("Hto") > 1e-10 THEN tracer = 1 ELSE \ + IF tot("Cl_tr") > 1e-10 THEN tracer = 2 ELSE tracer = 3 + + # Define clay pore water composition... +520 sol$ = nl$ + ' pH 7.6' + sc$ +' pe 14 O2(g) -1.0' + sc$ +' temp 23' +530 sol$ = sol$ + nl$ + ' Na 240' + sc$ +' K 1.61' + sc$ +' Mg 16.9' + sc$ +' Ca 25.8' + sc$ +' Sr 0.505' +540 sol$ = sol$ + nl$ + ' Cl 300' + sc$ +' S(6) 14.1' + sc$ +' Fe(2) 0.0' + sc$ +' Alkalinity 0.476' + + # Define phases in which the tracers precipitate... +550 tracer_phases$ = nl$ + 'PHASES ' +560 tracer_phases$ = tracer_phases$ + nl$ + ' A_Hto' + nl$ + ' Hto = Hto' + sc$ +' log_k -15' +570 tracer_phases$ = tracer_phases$ + nl$ + ' A_Na_tr' + nl$ + ' Na_trCl = Na_tr+ + Cl-' + sc$ + ' log_k -14' +580 tracer_phases$ = tracer_phases$ + nl$ + ' A_Cl_tr' + nl$ + ' NaCl_tr = Na+ + Cl_tr-' + sc$ +' log_k -14' +590 tracer_phases$ = tracer_phases$ + nl$ + ' A_Cs' + nl$ + ' CsCl = Cs+ + Cl-' + sc$ + ' log_k -13' +600 DIM tracer_equi$(4) +610 FOR i = 1 TO 4 +620 tracer_equi$(i) = nl$ + 'A_' + tracer$(i) + ' 0 0' +630 NEXT i + + # Write solutions for the cells... +650 punch nl$ + 'PRINT ' + sc$ + ' -reset false' + sc$ + ' -echo_input true' + sc$ + ' -user_print true' +660 IF nfilt1 = 0 THEN GOTO 800 +670 punch nl$ + x$ + ' filter cells at tracer-in side...' +680 r1 = r_int - thickn_filter1 +690 xf1 = thickn_filter1 / nfilt1 +700 FOR i = 1 TO nfilt1 +710 num$ = TRIM(STR$(i + 3)) + sc$ +720 V_water = 1e3 * height * por_filter1 * pi * (SQR(r1 + xf1) - SQR(r1)) +730 punch nl$ + 'SOLUTION ' + num$ + ' -water ' + STR$(V_water) +740 punch sol$ + nl$ +750 r1 = r1 + xf1 +760 NEXT i + +800 punch nl$ + nl$ + x$ + ' cells in Opalinus Clay...' +810 r1 = r_int +820 x = thickn_clay / nclay +830 FOR i = 1 TO nclay +840 num$ = TRIM(STR$(i + 3 + nfilt1)) + sc$ +850 V_water = 1e3 * height * por_clay * pi * (SQR(r1 + x) - SQR(r1)) +860 punch nl$ + 'SOLUTION ' + num$ + ' -water ' + STR$(V_water * f_free) +870 punch sol$ +880 IF f_free = 1 and tracer = 1 THEN GOTO 960 +890 punch nl$ + 'SURFACE ' + num$ + ' -equil ' + num$ +900 punch nl$ + ' Su_ ' + TRIM(STR$(f_DL_charge * CEC * V_water)) + STR$(A_por) + ' ' + STR$(V_water) +910 punch nl$ + ' Su_ii ' + TRIM(STR$(7.88e-4 * rho_b_eps * V_water)) +920 punch nl$ + ' Su_fes ' + TRIM(STR$(7.4e-5 * rho_b_eps * V_water)) +930 IF f_free < 1 THEN punch nl$ + ' -Donnan ' + TRIM(STR$((1 - f_free) * 1e-3 / A_por)) +940 punch nl$ + 'EXCHANGE ' + num$ + ' -equil ' + num$ +950 punch nl$ + ' X ' + TRIM(STR$((1 - f_DL_charge) * CEC * V_water)) + nl$ +960 r1 = r1 + x +970 NEXT i + +1000 IF nfilt2 = 0 THEN GOTO 1200 +1010 punch nl$ + nl$ + x$ + ' tracer-out filter cells...' +1020 r1 = r_ext +1030 xf2 = thickn_filter2 / nfilt2 +1040 FOR i = 1 TO nfilt2 +1050 num$ = TRIM(STR$(i + 3 + nfilt1 + nclay)) + sc$ +1060 V_water = 1e3 * height * por_filter2 * pi * (SQR(r1 + xf2) - SQR(r1)) +1070 punch nl$ + 'SOLUTION ' + num$ + ' -water ' + STR$(V_water) +1080 punch sol$ + nl$ +1090 r1 = r1 + xf2 +1100 NEXT i + +1200 punch nl$ + x$ + ' outside solution...' +1210 num$ = TRIM(STR$(4 + nfilt1 + nclay + nfilt2)) + sc$ +1220 punch nl$ + 'SOLUTION ' + num$ + ' -water ' + STR$(V_end) +1230 punch sol$ +1240 punch nl$ + 'END' + + # Write phases in which the tracers precipitate... +1300 punch nl$ + tracer_phases$ +1310 punch nl$ + 'EQUILIBRIUM_PHASES ' + num$ + tracer_equi$(tracer) +1312 If tracer = 3 THEN punch nl$ + tracer_equi$(tracer + 1) +1320 punch nl$ + 'END' + + # Define mixing factors for the diffusive flux between cells 1 and 2: + # J_12 = -2 * Dw / (x_1 / g_1 + x_2 / g_2) * (c_2 - c_1) + # Multiply with dt * A / (V = 1e-3 m³). (Actual volumes are given with SOLUTION; -water) + # Use harmonic mean: g_1 = por_1 / G_1, g_2 = por_2 / G_2, x_1 = Delta(x_1), etc. +1400 IF nfilt1 > 0 THEN gf1 = por_filter1 / G_filter1 +1410 IF nfilt2 > 0 THEN gf2 = por_filter2 / G_filter2 +1420 g = por_clay / G_clay + # Find max time step = 0.5 * V_water * dx * G_factor / (Dw * por * A * fbc) + # V_water = por * pi * height * ((r + dr)^2 - r^2) + # A = por * pi * height * r * 2 + # At the inlet of the tracers, fbc = 2... +1500 IF nfilt1 = 0 THEN GOTO 1530 +1510 r1 = r_int - thickn_filter1 +1520 ff = (SQR(r1 + xf1) - SQR(r1)) * xf1 * G_filter1 / (r1 * 2) / 2 +1530 ff1 = (SQR(r_int + x) - SQR(r_int)) * x * G_clay / (r_int * 2) / 2 + # Perhaps the clay has very small cells... +1540 IF nfilt1 = 0 THEN ff = ff1 ELSE IF ff1 * 2 < ff THEN ff = ff1 * 2 + # Or at the filter1-clay transition, fbc = 1... +1550 IF nfilt1 > 0 THEN ff1 = (SQR(r_int + x) - SQR(r_int)) * (xf1 / gf1 + x / g) / (2 * r_int * 2) +1560 IF nfilt1 > 0 AND ff1 < ff THEN ff = ff1 + # Perhaps filter2 has very small cells... +1570 IF nfilt2 > 0 THEN ff1 = (SQR(r_ext + xf2) - SQR(r_ext)) * xf2 * G_filter2 / (r_ext * 2) +1580 IF nfilt2 > 0 AND ff1 < ff THEN ff = ff1 +1590 dt_max = 0.5 * ff / Dw + # Check with punch times, set shifts... +1610 IF punch_time < dt_max THEN dt = punch_time ELSE dt = dt_max +1620 punch_fr = 1 +1630 IF dt < punch_time THEN punch_fr = ceil(punch_time / dt) +1640 dt = punch_time / punch_fr +1650 shifts = ceil(exp_time(tracer) / dt) + # Write mixing factors... +1700 punch nl$ + nl$ + x$ + ' mixing factors...' +1710 r1 = r_int +1720 IF nfilt1 > 0 THEN r1 = r_int - thickn_filter1 +1730 A = height * 2 * pi +1740 FOR i = 0 TO nfilt1 + nclay + nfilt2 +1750 IF i = 0 OR i = nfilt1 + nclay + nfilt2 THEN fbc = 2 ELSE fbc = 1 +1760 IF i > nfilt1 OR nfilt1 = 0 THEN GOTO 1810 +1770 IF i < nfilt1 THEN mixf = Dw * fbc / (xf1 / gf1) * dt * A * r1 / 1e-3 +1780 IF i = nfilt1 THEN mixf = 2 * Dw / (xf1 / gf1 + x / g) * dt * A * r1 / 1e-3 +1790 IF i < nfilt1 THEN r1 = r1 + xf1 ELSE r1 = r1 + x +1800 GOTO 1880 +1810 IF i > nfilt1 + nclay THEN GOTO 1860 +1820 mixf = Dw * fbc / (x / g) * dt * A * r1 / 1e-3 +1830 IF i = nfilt1 + nclay AND nfilt2 > 0 THEN mixf = 2 * Dw / (xf2 / gf2 + x / g) * dt * A * r1 / 1e-3 +1840 IF i < nfilt1 + nclay THEN r1 = r1 + x ELSE r1 = r1 + xf2 +1850 GOTO 1880 +1860 mixf = Dw * fbc / (xf2 / gf2) * dt * A * r1 / 1e-3 +1870 r1 = r1 + xf2 +1880 punch nl$ + 'MIX ' + TRIM(STR$(i + 3)) + sc$ + STR$(i + 4) + STR$(mixf) +1890 NEXT i +1900 punch nl$ + 'END' + + # Write TRANSPORT... +2000 punch nl$ + 'TRANSPORT' +2010 stag = 2 + nfilt1 + nclay + nfilt2 +2020 punch nl$ + ' -warnings true' +2030 punch nl$ + ' -shifts ' + TRIM(STR$(shifts)) +2040 punch nl$ + ' -flow diff' + sc$ + ' -cells 1' + sc$ + ' -bcon 1 2' + sc$ + ' -stag ' + TRIM(STR$(stag)) +2050 punch nl$ + ' -time ' + STR$(dt) +2060 punch nl$ + ' -multi_D true ' + STR$(Dw) + STR$(por_clay) + ' 0.0 ' + TRIM(STR$(-tort_n)) +2070 punch nl$ + ' -interlayer_D ' + interlayer_D$ + ' 0.001 0.0 ' + TRIM(STR$(G_IL)) +2080 punch nl$ + ' -punch_fr ' + TRIM(STR$(punch_fr)) + sc$ + ' -punch_c ' + TRIM(STR$(2 + stag)) + + # Write USER_GRAPH... +2180 FOR i = 0 to 1 +2190 punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer + i)) + ' Example 21' + nl$ +2200 punch nl$ + ' -chart_title " ' + tracer$(tracer + i) + ' Diffusion to Outer Cell"' +2210 punch nl$ + ' -plot_tsv_file ex21_' + tracer$(tracer + i) + '_rad.tsv' +2220 punch nl$ + ' -axis_scale x_axis 0 ' + TRIM(STR$(exp_time(tracer + i) / (3600 * 24))) +2230 punch nl$ + ' -axis_titles "TIME, IN DAYS" "FLUX, IN MOL/M2/S" "ACCUMULATED MASS, IN MOL"' + + +2240 punch nl$ + ' -plot_concentration_vs time' +2250 punch nl$ + ' 10 days = total_time / (3600 * 24)' +2260 punch nl$ + ' 20 a = equi("A_' + tracer$(tracer + i) + '")' +2270 punch nl$ + ' 30 IF get(1) = 0 AND total_time > 0 THEN put(total_time, 1)' +2280 punch nl$ + ' 40 dt = get(1)' +2290 A = 2 * pi * r_ext * height +2300 i$ = TRIM(STR$(2 + i)) +2310 punch nl$ + ' 50 plot_xy days - dt / (2 * 3600 * 24), (a - get(' + i$ + ')) / dt /' + STR$(A) +', color = Green, symbol = None' + +2320 punch nl$ + ' 60 put(a, ' + i$ + ')' +2330 punch nl$ + ' 70 plot_xy days, equi("A_' + tracer$(tracer + i) + '"), y_axis = 2, color = Red, symbol = None' + +2340 IF tracer < 3 THEN GOTO 2360 +2350 NEXT i +2360 punch nl$ + 'END' + +2400 IF profile$ = 'true' THEN GOSUB 3000 +2410 IF tracer < 3 THEN END # finished for Hto and Cl + + # Continue with Cs... +2420 IF profile$ = 'false' THEN punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer)) + sc$ + ' -detach' ELSE \ + punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer + 4)) + sc$ + ' -detach' +2440 tracer = tracer + 1 +2450 punch nl$ + 'TRANSPORT' +2460 shifts = ceil((exp_time(tracer) - exp_time(tracer - 1))/ dt) +2480 punch nl$ + ' -shifts ' + TRIM(STR$(shifts)) +2490 punch nl$ + ' -punch_fr ' + TRIM(STR$(punch_fr)) + sc$ + ' -punch_c ' + TRIM(STR$(2 + stag)) +2500 punch nl$ + 'END' +2510 IF profile$ = 'true' THEN GOSUB 3000 +2520 END # finished... + + # Write TRANSPORT and USER_GRAPH for concentration profile... +3000 punch nl$ + 'TRANSPORT' +3010 punch nl$ + ' -shifts 0' +3020 punch nl$ + ' -punch_fr 2' + sc$ + ' -punch_c 3-' + TRIM(STR$(2 + stag)) + # Write USER_GRAPH... +3030 punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer)) + sc$ + ' -detach' +3040 punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer + 4)) + ' Example 21' + nl$ +3050 punch nl$ + ' -chart_title "' + tracer$(tracer) + ' Concentration Profile: Filter1 | Clay | Filter2"' +3060 REM punch nl$ + ' -plot_tsv_file ' + tracer$(tracer) + '_prof.tsv' +3070 punch nl$ + ' -axis_scale x_axis 0 ' + TRIM(STR$((thickn_filter1 + thickn_clay + thickn_filter2) * 1e3)) +3080 punch nl$ + ' -axis_scale y_axis ' + profile_y1$(tracer) +3090 punch nl$ + ' -axis_scale sy_axis ' + profile_y2$(tracer) +3100 punch nl$ + ' -axis_titles ' + '"DISTANCE, IN MILLIMETERS" "FREE PORE-WATER MOLALITY" "TOTAL MOLALITY"' +3110 punch nl$ + ' -headings ' + tracer$(tracer) + '_free ' + tracer$(tracer) + '_tot' +3120 punch nl$ + ' -plot_concentration_vs x' +3130 punch nl$ + ' -initial_solutions true' +3140 punch nl$ + ' 10 IF cell_no = 3 THEN xval = 0 ELSE xval = get(14)' +3150 punch nl$ + ' 20 IF (' + TRIM(STR$(nfilt1)) + ' = 0 OR cell_no > ' + TRIM(STR$(nfilt1 + 3)) + ') THEN GOTO 60' +3160 punch nl$ + ' 30 IF (cell_no = 4) THEN xval = xval + 0.5 * ' + TRIM(STR$(xf1)) +3170 punch nl$ + ' 40 IF (cell_no > 4 AND cell_no < ' + TRIM(STR$(nfilt1 + 4)) + ') THEN xval = xval + ' + TRIM(STR$(xf1)) + +3180 punch nl$ + ' 50 GOTO 200' +3190 punch nl$ + ' 60 IF (cell_no = ' + TRIM(STR$(4 + nfilt1)) + ') THEN xval = xval + 0.5 * ' + TRIM(STR$(xf1)) + ' + 0.5 * ' + TRIM(STR$(x)) + + +3200 punch nl$ + ' 70 IF (cell_no > ' + TRIM(STR$(4 + nfilt1)) + ' AND cell_no < ' + TRIM(STR$(4 + nfilt1 + nclay)) + ') THEN xval = xval + ' + TRIM(STR$(x)) + ' ELSE GOTO 90' +3210 punch nl$ + ' 80 GOTO 200' +3220 punch nl$ + ' 90 IF (cell_no = ' + TRIM(STR$(4 + nfilt1 + nclay)) + ') THEN xval = xval + 0.5 * ' + TRIM(STR$(x)) + ' + 0.5 * ' + TRIM(STR$(xf2)) + +3230 punch nl$ + ' 100 IF (cell_no > ' + TRIM(STR$(4 + nfilt1 + nclay)) + ' AND cell_no <= ' + TRIM(STR$(3 + nfilt1 + nclay + nfilt2)) + ') THEN xval = xval + ' + TRIM(STR$(xf2)) + +3240 punch nl$ + ' 110 IF (cell_no = ' + TRIM(STR$(4 + nfilt1 + nclay + nfilt2)) + ') THEN xval = xval + 0.5 * ' + TRIM(STR$(xf2)) + +3250 punch nl$ + ' 200 y1 = TOT("' + tracer$(tracer) + '")' +3260 punch nl$ + ' 210 plot_xy xval * 1e3, y1, color = Blue, symbol = Plus' +3270 punch nl$ + ' 220 IF cell_no = 3 THEN put(y1, 15)' +3280 punch nl$ + ' 230 IF (cell_no < ' + TRIM(STR$(4 + nfilt1)) + ' OR cell_no > ' + TRIM(STR$(3 + nfilt1 + nclay)) + ') THEN GOTO 400' + +3290 punch nl$ + ' 240 y2 = SYS("' + tracer$(tracer) + '") / (tot("water") + edl("water"))' + # Remove REM if total conc's per kg solid must be plotted (and adapt axis_titles)... +3310 punch nl$ + ' 250 REM y2 = y2 / ' + TRIM(STR$(rho_b_eps)) + x$ + ' conc / kg solid' +3320 punch nl$ + ' 260 plot_xy xval * 1e3, y2, symbol = Circle, y_axis = 2' +3330 punch nl$ + ' 270 IF (cell_no > ' + TRIM(STR$(5 + nfilt1)) + ') THEN GOTO 400' +3340 punch nl$ + ' 280 IF ' + TRIM(STR$(nfilt1)) + ' THEN plot_xy ' + TRIM(STR$(thickn_filter1 * 1e3)) + ', get(15), color = Black, symbol = None' + + +3350 punch nl$ + ' 290 IF ' + TRIM(STR$(nfilt2)) + ' THEN plot_xy ' + TRIM(STR$((thickn_filter1 + thickn_clay) * 1e3)) + ', get(15), color = Black, symbol = None' +3360 punch nl$ + ' 300 put(0, 15)' +3370 punch nl$ + ' 400 put(xval, 14)' +3380 punch nl$ + 'END' +3390 RETURN +END +PRINT + -selected_out false +INCLUDE$ radial +END diff --git a/phreeqc3-examples/ex21.out b/phreeqc3-examples/ex21.out new file mode 100644 index 00000000..3fe21e11 --- /dev/null +++ b/phreeqc3-examples/ex21.out @@ -0,0 +1,1159 @@ + Input file: ../examples/ex21 + Output file: ex21.out +Database file: ../database/phreeqc.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Diffusion through Opalinus Clay in a radial diffusion cell, Appelo, Van Loon and Wersin, 2010, GCA 74, 1201 + KNOBS + tolerance 1e-16 + SOLUTION_MASTER_SPECIES + Hto Hto 0.0 20 20 + Na_tr Na_tr+ 0.0 22 22 + Cl_tr Cl_tr- 0.0 36 36 + Cs Cs+ 0.0 132.905 132.905 + SOLUTION_SPECIES + Hto = Hto + log_k 0 + gamma 1e6 0 + dw 2.236e-9 + Na_tr+ = Na_tr+ + log_k 0 + gamma 4.0 0.075 + dw 1.33e-9 + erm_ddl 1.6 + Cl_tr- = Cl_tr- + log_k 0 + gamma 3.5 0.015 + dw 1.18e-9 # dw = dw(water) / 1.72 = 2.03e-9 / 1.72 + Cs+ = Cs+ + log_k 0 + gamma 3.5 0.015 + dw 2.07e-9 + erm_ddl 1.6 + SURFACE_MASTER_SPECIES + Su_fes Su_fes- # Frayed Edge Sites + Su_ii Su_ii- # Type II sites of intermediate strength + Su_ Su_- # Double layer, planar sites are modeled with EXCHANGE + SURFACE_SPECIES + Su_fes- = Su_fes- + log_k 0 + Na+ + Su_fes- = NaSu_fes + log_k 10 + Na_tr+ + Su_fes- = Na_trSu_fes + log_k 10 + K+ + Su_fes- = KSu_fes + log_k 12.4 + Cs+ + Su_fes- = CsSu_fes + log_k 17.14 + Su_ii- = Su_ii- + log_k 0 + Na+ + Su_ii- = NaSu_ii + log_k 10 + Na_tr+ + Su_ii- = Na_trSu_ii + log_k 10 + K+ + Su_ii- = KSu_ii + log_k 12.1 + Cs+ + Su_ii- = CsSu_ii + log_k 14.6 + Su_- = Su_- + log_k 0 + EXCHANGE_SPECIES + Na_tr+ + X- = Na_trX + log_k 0.0 + gamma 4.0 0.075 + Cs+ + X- = CsX + log_k 2.04 + gamma 3.5 0.015 + SOLUTION 0-2 column with only cell 1, two boundary solutions 0 and 2. + Na 1 + Cl 1 + END +----- +TITLE +----- + + Diffusion through Opalinus Clay in a radial diffusion cell, Appelo, Van Loon and Wersin, 2010, GCA 74, 1201 + +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 0. column with only cell 1, two boundary solutions 0 and 2. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.000e-03 1.000e-03 + Na 1.000e-03 1.000e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 123 + Density (g/cm³) = 0.99708 + Volume (L) = 1.00298 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.000e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.451e-09 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.451e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 3 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.049e-07 1.012e-07 -6.979 -6.995 -0.016 -4.11 + H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Cl 1.000e-03 + Cl- 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 18.07 +H(0) 1.416e-25 + H2 7.078e-26 7.079e-26 -25.150 -25.150 0.000 28.61 +Na 1.000e-03 + Na+ 1.000e-03 9.652e-04 -3.000 -3.015 -0.015 -1.48 + NaOH 9.767e-21 9.769e-21 -20.010 -20.010 0.000 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -22.05 -25.15 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + Halite -7.60 -6.03 1.57 NaCl + O2(g) -39.19 -42.08 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + + SOLUTION 3 tracer solution + pH 7.6 + pe 14 O2(g) -1.0 + temp 23 + Na 240 + K 1.61 + Mg 16.9 + Ca 25.8 + Sr 0.505 + Cl 300 + S(6) 14.1 + Fe(2) 0.0 + Alkalinity 0.476 + Hto 1.14e-6 + water 0.2 + SELECTED_OUTPUT + file radial + reset false + USER_PUNCH + 1 nl$ = EOL$ # newline + 2 x$ = CHR$(35) # cross '#' + 3 sc$ = CHR$(59) # semicolon ';' + 4 pi = 2 * ARCTAN(1e10) # 3.14159... + 10 height = 0.052 # length of the clay cylinder / m + 20 r_int = 6.58e-3 # inner radius of clay cylinder / m + 30 r_ext = 25.4e-3 # outer radius + 40 thickn_filter1 = 1.8e-3 # tracer-in filter thickness / m + 50 thickn_filter2 = 1.6e-3 # tracer-out filter thickness / m + 60 por_filter1 = 0.418 # porosity + 70 por_filter2 = 0.367 + 80 G_filter1 = 4.18 # geometrical factor. (for filters, G = por / 10) + 90 G_filter2 = 3.67 + 100 V_end = 0.2 # volume of the tracer-out solution / L + 110 thickn_clay = r_ext - r_int # clay thickness / m + 120 por_clay = 0.159 + 130 rho_b_eps = 2.7 * (1 - por_clay) / por_clay # clay bulk density / porosity / (kg/L) + 140 CEC = 0.09 * rho_b_eps # CEC / (eq/L porewater) + 150 A_por = 37e3 * rho_b_eps # pore surface area / (m²/L porewater) + 160 DIM tracer$(4), exp_time(4), scale_y1$(4), scale_y2$(4), profile_y1$(4), profile_y2$(4) + 170 DATA 'Hto', 'Cl_tr', 'Na_tr', 'Cs' + 180 READ tracer$(1), tracer$(2), tracer$(3), tracer$(4) + 200 DATA 86400 * 20, 86400 * 40, 86400 * 45, 86400 * 1000 + 210 READ exp_time(1), exp_time(2), exp_time(3), exp_time(4) + 230 DATA '1', '1', '1', '1' + 240 READ scale_y1$(1), scale_y1$(2), scale_y1$(3), scale_y1$(4) + 260 DATA '1', '1', '1', '1' + 270 READ scale_y2$(1), scale_y2$(2), scale_y2$(3), scale_y2$(4) + 280 DATA '0 1.2e-9', '0 2.5e-5', '0 2e-10', '0 auto' + 290 READ profile_y1$(1), profile_y1$(2), profile_y1$(3), profile_y1$(4) + 300 DATA '0 1.2e-9', '0 2.5e-5', '0 6e-10', '0 auto' + 310 READ profile_y2$(1), profile_y2$(2), profile_y2$(3), profile_y2$(4) + 350 Dw = 2.5e-9 # default tracer diffusion coefficient / (m²/s) + 360 nfilt1 = 1 # number of cells in filter 1 + 370 nfilt2 = 1 # number of cells in filter 2 + 380 nclay = 11 # number of clay cells + 390 f_free = 0.117 # fraction of free pore water (0.01 - 1) + 400 f_DL_charge = 0.45 # fraction of CEC charge in electrical double layer + 410 tort_n = -0.99 # exponent in Archie's law, -1.045 without filters + 420 G_clay = por_clay^tort_n # geometrical factor + 430 interlayer_D$ = 'false' # 'true' or 'false' for interlayer diffusion + 440 G_IL = 1300 # geometrical factor for clay interlayers + 450 punch_time = 60 * 60 * 6 # punch time / seconds + 460 profile$ = 'true' # 'true' or 'false' for c/x profile visualization + 470 IF nfilt1 = 0 THEN thickn_filter1 = 0 + 480 IF nfilt2 = 0 THEN thickn_filter2 = 0 + 490 IF tot("Hto") > 1e-10 THEN tracer = 1 ELSE IF tot("Cl_tr") > 1e-10 THEN tracer = 2 ELSE tracer = 3 + 520 sol$ = nl$ + ' pH 7.6' + sc$ +' pe 14 O2(g) -1.0' + sc$ +' temp 23' + 530 sol$ = sol$ + nl$ + ' Na 240' + sc$ +' K 1.61' + sc$ +' Mg 16.9' + sc$ +' Ca 25.8' + sc$ +' Sr 0.505' + 540 sol$ = sol$ + nl$ + ' Cl 300' + sc$ +' S(6) 14.1' + sc$ +' Fe(2) 0.0' + sc$ +' Alkalinity 0.476' + 550 tracer_phases$ = nl$ + 'PHASES ' + 560 tracer_phases$ = tracer_phases$ + nl$ + ' A_Hto' + nl$ + ' Hto = Hto' + sc$ +' log_k -15' + 570 tracer_phases$ = tracer_phases$ + nl$ + ' A_Na_tr' + nl$ + ' Na_trCl = Na_tr+ + Cl-' + sc$ + ' log_k -14' + 580 tracer_phases$ = tracer_phases$ + nl$ + ' A_Cl_tr' + nl$ + ' NaCl_tr = Na+ + Cl_tr-' + sc$ +' log_k -14' + 590 tracer_phases$ = tracer_phases$ + nl$ + ' A_Cs' + nl$ + ' CsCl = Cs+ + Cl-' + sc$ + ' log_k -13' + 600 DIM tracer_equi$(4) + 610 FOR i = 1 TO 4 + 620 tracer_equi$(i) = nl$ + 'A_' + tracer$(i) + ' 0 0' + 630 NEXT i + 650 punch nl$ + 'PRINT ' + sc$ + ' -reset false' + sc$ + ' -echo_input true' + sc$ + ' -user_print true' + 660 IF nfilt1 = 0 THEN GOTO 800 + 670 punch nl$ + x$ + ' filter cells at tracer-in side...' + 680 r1 = r_int - thickn_filter1 + 690 xf1 = thickn_filter1 / nfilt1 + 700 FOR i = 1 TO nfilt1 + 710 num$ = TRIM(STR$(i + 3)) + sc$ + 720 V_water = 1e3 * height * por_filter1 * pi * (SQR(r1 + xf1) - SQR(r1)) + 730 punch nl$ + 'SOLUTION ' + num$ + ' -water ' + STR$(V_water) + 740 punch sol$ + nl$ + 750 r1 = r1 + xf1 + 760 NEXT i + 800 punch nl$ + nl$ + x$ + ' cells in Opalinus Clay...' + 810 r1 = r_int + 820 x = thickn_clay / nclay + 830 FOR i = 1 TO nclay + 840 num$ = TRIM(STR$(i + 3 + nfilt1)) + sc$ + 850 V_water = 1e3 * height * por_clay * pi * (SQR(r1 + x) - SQR(r1)) + 860 punch nl$ + 'SOLUTION ' + num$ + ' -water ' + STR$(V_water * f_free) + 870 punch sol$ + 880 IF f_free = 1 and tracer = 1 THEN GOTO 960 + 890 punch nl$ + 'SURFACE ' + num$ + ' -equil ' + num$ + 900 punch nl$ + ' Su_ ' + TRIM(STR$(f_DL_charge * CEC * V_water)) + STR$(A_por) + ' ' + STR$(V_water) + 910 punch nl$ + ' Su_ii ' + TRIM(STR$(7.88e-4 * rho_b_eps * V_water)) + 920 punch nl$ + ' Su_fes ' + TRIM(STR$(7.4e-5 * rho_b_eps * V_water)) + 930 IF f_free < 1 THEN punch nl$ + ' -Donnan ' + TRIM(STR$((1 - f_free) * 1e-3 / A_por)) + 940 punch nl$ + 'EXCHANGE ' + num$ + ' -equil ' + num$ + 950 punch nl$ + ' X ' + TRIM(STR$((1 - f_DL_charge) * CEC * V_water)) + nl$ + 960 r1 = r1 + x + 970 NEXT i + 1000 IF nfilt2 = 0 THEN GOTO 1200 + 1010 punch nl$ + nl$ + x$ + ' tracer-out filter cells...' + 1020 r1 = r_ext + 1030 xf2 = thickn_filter2 / nfilt2 + 1040 FOR i = 1 TO nfilt2 + 1050 num$ = TRIM(STR$(i + 3 + nfilt1 + nclay)) + sc$ + 1060 V_water = 1e3 * height * por_filter2 * pi * (SQR(r1 + xf2) - SQR(r1)) + 1070 punch nl$ + 'SOLUTION ' + num$ + ' -water ' + STR$(V_water) + 1080 punch sol$ + nl$ + 1090 r1 = r1 + xf2 + 1100 NEXT i + 1200 punch nl$ + x$ + ' outside solution...' + 1210 num$ = TRIM(STR$(4 + nfilt1 + nclay + nfilt2)) + sc$ + 1220 punch nl$ + 'SOLUTION ' + num$ + ' -water ' + STR$(V_end) + 1230 punch sol$ + 1240 punch nl$ + 'END' + 1300 punch nl$ + tracer_phases$ + 1310 punch nl$ + 'EQUILIBRIUM_PHASES ' + num$ + tracer_equi$(tracer) + 1312 If tracer = 3 THEN punch nl$ + tracer_equi$(tracer + 1) + 1320 punch nl$ + 'END' + 1400 IF nfilt1 > 0 THEN gf1 = por_filter1 / G_filter1 + 1410 IF nfilt2 > 0 THEN gf2 = por_filter2 / G_filter2 + 1420 g = por_clay / G_clay + 1500 IF nfilt1 = 0 THEN GOTO 1530 + 1510 r1 = r_int - thickn_filter1 + 1520 ff = (SQR(r1 + xf1) - SQR(r1)) * xf1 * G_filter1 / (r1 * 2) / 2 + 1530 ff1 = (SQR(r_int + x) - SQR(r_int)) * x * G_clay / (r_int * 2) / 2 + 1540 IF nfilt1 = 0 THEN ff = ff1 ELSE IF ff1 * 2 < ff THEN ff = ff1 * 2 + 1550 IF nfilt1 > 0 THEN ff1 = (SQR(r_int + x) - SQR(r_int)) * (xf1 / gf1 + x / g) / (2 * r_int * 2) + 1560 IF nfilt1 > 0 AND ff1 < ff THEN ff = ff1 + 1570 IF nfilt2 > 0 THEN ff1 = (SQR(r_ext + xf2) - SQR(r_ext)) * xf2 * G_filter2 / (r_ext * 2) + 1580 IF nfilt2 > 0 AND ff1 < ff THEN ff = ff1 + 1590 dt_max = 0.5 * ff / Dw + 1610 IF punch_time < dt_max THEN dt = punch_time ELSE dt = dt_max + 1620 punch_fr = 1 + 1630 IF dt < punch_time THEN punch_fr = ceil(punch_time / dt) + 1640 dt = punch_time / punch_fr + 1650 shifts = ceil(exp_time(tracer) / dt) + 1700 punch nl$ + nl$ + x$ + ' mixing factors...' + 1710 r1 = r_int + 1720 IF nfilt1 > 0 THEN r1 = r_int - thickn_filter1 + 1730 A = height * 2 * pi + 1740 FOR i = 0 TO nfilt1 + nclay + nfilt2 + 1750 IF i = 0 OR i = nfilt1 + nclay + nfilt2 THEN fbc = 2 ELSE fbc = 1 + 1760 IF i > nfilt1 OR nfilt1 = 0 THEN GOTO 1810 + 1770 IF i < nfilt1 THEN mixf = Dw * fbc / (xf1 / gf1) * dt * A * r1 / 1e-3 + 1780 IF i = nfilt1 THEN mixf = 2 * Dw / (xf1 / gf1 + x / g) * dt * A * r1 / 1e-3 + 1790 IF i < nfilt1 THEN r1 = r1 + xf1 ELSE r1 = r1 + x + 1800 GOTO 1880 + 1810 IF i > nfilt1 + nclay THEN GOTO 1860 + 1820 mixf = Dw * fbc / (x / g) * dt * A * r1 / 1e-3 + 1830 IF i = nfilt1 + nclay AND nfilt2 > 0 THEN mixf = 2 * Dw / (xf2 / gf2 + x / g) * dt * A * r1 / 1e-3 + 1840 IF i < nfilt1 + nclay THEN r1 = r1 + x ELSE r1 = r1 + xf2 + 1850 GOTO 1880 + 1860 mixf = Dw * fbc / (xf2 / gf2) * dt * A * r1 / 1e-3 + 1870 r1 = r1 + xf2 + 1880 punch nl$ + 'MIX ' + TRIM(STR$(i + 3)) + sc$ + STR$(i + 4) + STR$(mixf) + 1890 NEXT i + 1900 punch nl$ + 'END' + 2000 punch nl$ + 'TRANSPORT' + 2010 stag = 2 + nfilt1 + nclay + nfilt2 + 2020 punch nl$ + ' -warnings true' + 2030 punch nl$ + ' -shifts ' + TRIM(STR$(shifts)) + 2040 punch nl$ + ' -flow diff' + sc$ + ' -cells 1' + sc$ + ' -bcon 1 2' + sc$ + ' -stag ' + TRIM(STR$(stag)) + 2050 punch nl$ + ' -time ' + STR$(dt) + 2060 punch nl$ + ' -multi_D true ' + STR$(Dw) + STR$(por_clay) + ' 0.0 ' + TRIM(STR$(-tort_n)) + 2070 punch nl$ + ' -interlayer_D ' + interlayer_D$ + ' 0.001 0.0 ' + TRIM(STR$(G_IL)) + 2080 punch nl$ + ' -punch_fr ' + TRIM(STR$(punch_fr)) + sc$ + ' -punch_c ' + TRIM(STR$(2 + stag)) + 2180 FOR i = 0 to 1 + 2190 punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer + i)) + ' Example 21' + nl$ + 2200 punch nl$ + ' -chart_title " ' + tracer$(tracer + i) + ' Diffusion to Outer Cell"' + 2210 punch nl$ + ' -plot_tsv_file ex21_' + tracer$(tracer + i) + '_rad.tsv' + 2220 punch nl$ + ' -axis_scale x_axis 0 ' + TRIM(STR$(exp_time(tracer + i) / (3600 * 24))) + 2230 punch nl$ + ' -axis_titles "TIME, IN DAYS" "FLUX, IN MOL/M2/S" "ACCUMULATED MASS, IN MOL"' + 2240 punch nl$ + ' -plot_concentration_vs time' + 2250 punch nl$ + ' 10 days = total_time / (3600 * 24)' + 2260 punch nl$ + ' 20 a = equi("A_' + tracer$(tracer + i) + '")' + 2270 punch nl$ + ' 30 IF get(1) = 0 AND total_time > 0 THEN put(total_time, 1)' + 2280 punch nl$ + ' 40 dt = get(1)' + 2290 A = 2 * pi * r_ext * height + 2300 i$ = TRIM(STR$(2 + i)) + 2310 punch nl$ + ' 50 plot_xy days - dt / (2 * 3600 * 24), (a - get(' + i$ + ')) / dt /' + STR$(A) +', color = Green, symbol = None' + 2320 punch nl$ + ' 60 put(a, ' + i$ + ')' + 2330 punch nl$ + ' 70 plot_xy days, equi("A_' + tracer$(tracer + i) + '"), y_axis = 2, color = Red, symbol = None' + 2340 IF tracer < 3 THEN GOTO 2360 + 2350 NEXT i + 2360 punch nl$ + 'END' + 2400 IF profile$ = 'true' THEN GOSUB 3000 + 2410 IF tracer < 3 THEN END # finished for Hto and Cl + 2420 IF profile$ = 'false' THEN punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer)) + sc$ + ' -detach' ELSE punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer + 4)) + sc$ + ' -detach' + 2440 tracer = tracer + 1 + 2450 punch nl$ + 'TRANSPORT' + 2460 shifts = ceil((exp_time(tracer) - exp_time(tracer - 1))/ dt) + 2480 punch nl$ + ' -shifts ' + TRIM(STR$(shifts)) + 2490 punch nl$ + ' -punch_fr ' + TRIM(STR$(punch_fr)) + sc$ + ' -punch_c ' + TRIM(STR$(2 + stag)) + 2500 punch nl$ + 'END' + 2510 IF profile$ = 'true' THEN GOSUB 3000 + 2520 END # finished... + 3000 punch nl$ + 'TRANSPORT' + 3010 punch nl$ + ' -shifts 0' + 3020 punch nl$ + ' -punch_fr 2' + sc$ + ' -punch_c 3-' + TRIM(STR$(2 + stag)) + 3030 punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer)) + sc$ + ' -detach' + 3040 punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer + 4)) + ' Example 21' + nl$ + 3050 punch nl$ + ' -chart_title "' + tracer$(tracer) + ' Concentration Profile: Filter1 | Clay | Filter2"' + 3060 REM punch nl$ + ' -plot_tsv_file ' + tracer$(tracer) + '_prof.tsv' + 3070 punch nl$ + ' -axis_scale x_axis 0 ' + TRIM(STR$((thickn_filter1 + thickn_clay + thickn_filter2) * 1e3)) + 3080 punch nl$ + ' -axis_scale y_axis ' + profile_y1$(tracer) + 3090 punch nl$ + ' -axis_scale sy_axis ' + profile_y2$(tracer) + 3100 punch nl$ + ' -axis_titles ' + '"DISTANCE, IN MILLIMETERS" "FREE PORE-WATER MOLALITY" "TOTAL MOLALITY"' + 3110 punch nl$ + ' -headings ' + tracer$(tracer) + '_free ' + tracer$(tracer) + '_tot' + 3120 punch nl$ + ' -plot_concentration_vs x' + 3130 punch nl$ + ' -initial_solutions true' + 3140 punch nl$ + ' 10 IF cell_no = 3 THEN xval = 0 ELSE xval = get(14)' + 3150 punch nl$ + ' 20 IF (' + TRIM(STR$(nfilt1)) + ' = 0 OR cell_no > ' + TRIM(STR$(nfilt1 + 3)) + ') THEN GOTO 60' + 3160 punch nl$ + ' 30 IF (cell_no = 4) THEN xval = xval + 0.5 * ' + TRIM(STR$(xf1)) + 3170 punch nl$ + ' 40 IF (cell_no > 4 AND cell_no < ' + TRIM(STR$(nfilt1 + 4)) + ') THEN xval = xval + ' + TRIM(STR$(xf1)) + 3180 punch nl$ + ' 50 GOTO 200' + 3190 punch nl$ + ' 60 IF (cell_no = ' + TRIM(STR$(4 + nfilt1)) + ') THEN xval = xval + 0.5 * ' + TRIM(STR$(xf1)) + ' + 0.5 * ' + TRIM(STR$(x)) + 3200 punch nl$ + ' 70 IF (cell_no > ' + TRIM(STR$(4 + nfilt1)) + ' AND cell_no < ' + TRIM(STR$(4 + nfilt1 + nclay)) + ') THEN xval = xval + ' + TRIM(STR$(x)) + ' ELSE GOTO 90' + 3210 punch nl$ + ' 80 GOTO 200' + 3220 punch nl$ + ' 90 IF (cell_no = ' + TRIM(STR$(4 + nfilt1 + nclay)) + ') THEN xval = xval + 0.5 * ' + TRIM(STR$(x)) + ' + 0.5 * ' + TRIM(STR$(xf2)) + 3230 punch nl$ + ' 100 IF (cell_no > ' + TRIM(STR$(4 + nfilt1 + nclay)) + ' AND cell_no <= ' + TRIM(STR$(3 + nfilt1 + nclay + nfilt2)) + ') THEN xval = xval + ' + TRIM(STR$(xf2)) + 3240 punch nl$ + ' 110 IF (cell_no = ' + TRIM(STR$(4 + nfilt1 + nclay + nfilt2)) + ') THEN xval = xval + 0.5 * ' + TRIM(STR$(xf2)) + 3250 punch nl$ + ' 200 y1 = TOT("' + tracer$(tracer) + '")' + 3260 punch nl$ + ' 210 plot_xy xval * 1e3, y1, color = Blue, symbol = Plus' + 3270 punch nl$ + ' 220 IF cell_no = 3 THEN put(y1, 15)' + 3280 punch nl$ + ' 230 IF (cell_no < ' + TRIM(STR$(4 + nfilt1)) + ' OR cell_no > ' + TRIM(STR$(3 + nfilt1 + nclay)) + ') THEN GOTO 400' + 3290 punch nl$ + ' 240 y2 = SYS("' + tracer$(tracer) + '") / (tot("water") + edl("water"))' + 3310 punch nl$ + ' 250 REM y2 = y2 / ' + TRIM(STR$(rho_b_eps)) + x$ + ' conc / kg solid' + 3320 punch nl$ + ' 260 plot_xy xval * 1e3, y2, symbol = Circle, y_axis = 2' + 3330 punch nl$ + ' 270 IF (cell_no > ' + TRIM(STR$(5 + nfilt1)) + ') THEN GOTO 400' + 3340 punch nl$ + ' 280 IF ' + TRIM(STR$(nfilt1)) + ' THEN plot_xy ' + TRIM(STR$(thickn_filter1 * 1e3)) + ', get(15), color = Black, symbol = None' + 3350 punch nl$ + ' 290 IF ' + TRIM(STR$(nfilt2)) + ' THEN plot_xy ' + TRIM(STR$((thickn_filter1 + thickn_clay) * 1e3)) + ', get(15), color = Black, symbol = None' + 3360 punch nl$ + ' 300 put(0, 15)' + 3370 punch nl$ + ' 400 put(xval, 14)' + 3380 punch nl$ + 'END' + 3390 RETURN + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 3. tracer solution + +WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Alkalinity 4.760e-04 9.520e-05 + Ca 2.580e-02 5.160e-03 + Cl 3.000e-01 6.000e-02 + Hto 1.140e-09 2.280e-10 + K 1.610e-03 3.220e-04 + Mg 1.690e-02 3.380e-03 + Na 2.400e-01 4.800e-02 + S(6) 1.410e-02 2.820e-03 + Sr 5.050e-04 1.010e-04 + +----------------------------Description of solution---------------------------- + + pH = 7.600 + pe = 13.120 Equilibrium with O2(g) + Specific Conductance (µS/cm, 23°C) = 28919 + Density (g/cm³) = 1.01167 + Volume (L) = 0.20147 + Activity of water = 0.990 + Ionic strength (mol/kgw) = 3.658e-01 + Mass of water (kg) = 2.000e-01 + Total carbon (mol/kg) = 4.787e-04 + Total CO2 (mol/kg) = 4.787e-04 + Temperature (°C) = 23.00 + Electrical balance (eq) = -1.312e-04 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.10 + Iterations = 6 + Total H = 2.220258e+01 + Total O = 1.111286e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 5.192e-07 3.419e-07 -6.285 -6.466 -0.181 -3.26 + H+ 3.238e-08 2.512e-08 -7.490 -7.600 -0.110 0.00 + H2O 5.551e+01 9.899e-01 1.744 -0.004 0.000 18.06 +C(4) 4.787e-04 + HCO3- 3.775e-04 2.682e-04 -3.423 -3.571 -0.148 25.92 + CaHCO3+ 3.021e-05 2.187e-05 -4.520 -4.660 -0.140 9.84 + NaHCO3 2.416e-05 2.628e-05 -4.617 -4.580 0.037 1.80 + MgHCO3+ 2.132e-05 1.437e-05 -4.671 -4.843 -0.171 5.70 + CO2 1.444e-05 1.570e-05 -4.841 -4.804 0.037 34.33 + CaCO3 4.709e-06 5.122e-06 -5.327 -5.291 0.037 -14.61 + NaCO3- 1.904e-06 1.393e-06 -5.720 -5.856 -0.136 1.01 + MgCO3 1.887e-06 2.053e-06 -5.724 -5.688 0.037 -17.09 + CO3-2 1.885e-06 4.805e-07 -5.725 -6.318 -0.594 -3.10 + SrHCO3+ 6.907e-07 4.908e-07 -6.161 -6.309 -0.148 (0) + SrCO3 3.405e-08 3.704e-08 -7.468 -7.431 0.037 -14.14 + (CO2)2 3.892e-12 4.234e-12 -11.410 -11.373 0.037 68.67 +Ca 2.580e-02 + Ca+2 2.377e-02 6.596e-03 -1.624 -2.181 -0.557 -17.02 + CaSO4 1.991e-03 2.166e-03 -2.701 -2.664 0.037 7.42 + CaHCO3+ 3.021e-05 2.187e-05 -4.520 -4.660 -0.140 9.84 + CaCO3 4.709e-06 5.122e-06 -5.327 -5.291 0.037 -14.61 + CaOH+ 5.898e-08 4.314e-08 -7.229 -7.365 -0.136 (0) + CaHSO4+ 4.752e-10 3.476e-10 -9.323 -9.459 -0.136 (0) +Cl 3.000e-01 + Cl- 3.000e-01 2.017e-01 -0.523 -0.695 -0.172 18.53 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -44.617 -44.580 0.037 28.61 +Hto 1.140e-09 + Hto 1.140e-09 1.140e-09 -8.943 -8.943 0.000 (0) +K 1.610e-03 + K+ 1.591e-03 1.061e-03 -2.798 -2.974 -0.176 9.40 + KSO4- 1.899e-05 1.349e-05 -4.722 -4.870 -0.148 34.58 +Mg 1.690e-02 + Mg+2 1.511e-02 4.617e-03 -1.821 -2.336 -0.515 -20.64 + MgSO4 1.771e-03 1.926e-03 -2.752 -2.715 0.037 5.76 + MgHCO3+ 2.132e-05 1.437e-05 -4.671 -4.843 -0.171 5.70 + MgCO3 1.887e-06 2.053e-06 -5.724 -5.688 0.037 -17.09 + MgOH+ 7.503e-07 5.508e-07 -6.125 -6.259 -0.134 (0) +Na 2.400e-01 + Na+ 2.377e-01 1.723e-01 -0.624 -0.764 -0.140 -0.85 + NaSO4- 2.249e-03 1.598e-03 -2.648 -2.796 -0.148 19.10 + NaHCO3 2.416e-05 2.628e-05 -4.617 -4.580 0.037 1.80 + NaCO3- 1.904e-06 1.393e-06 -5.720 -5.856 -0.136 1.01 + NaOH 5.415e-18 5.890e-18 -17.266 -17.230 0.037 (0) +O(0) 2.437e-04 + O2 1.218e-04 1.325e-04 -3.914 -3.878 0.037 30.24 +S(6) 1.410e-02 + SO4-2 8.029e-03 1.874e-03 -2.095 -2.727 -0.632 16.37 + NaSO4- 2.249e-03 1.598e-03 -2.648 -2.796 -0.148 19.10 + CaSO4 1.991e-03 2.166e-03 -2.701 -2.664 0.037 7.42 + MgSO4 1.771e-03 1.926e-03 -2.752 -2.715 0.037 5.76 + SrSO4 4.203e-05 4.572e-05 -4.376 -4.340 0.037 24.16 + KSO4- 1.899e-05 1.349e-05 -4.722 -4.870 -0.148 34.58 + HSO4- 5.993e-09 4.384e-09 -8.222 -8.358 -0.136 40.64 + CaHSO4+ 4.752e-10 3.476e-10 -9.323 -9.459 -0.136 (0) +Sr 5.050e-04 + Sr+2 4.622e-04 1.281e-04 -3.335 -3.892 -0.557 -16.73 + SrSO4 4.203e-05 4.572e-05 -4.376 -4.340 0.037 24.16 + SrHCO3+ 6.907e-07 4.908e-07 -6.161 -6.309 -0.148 (0) + SrCO3 3.405e-08 3.704e-08 -7.468 -7.431 0.037 -14.14 + SrOH+ 3.693e-10 2.589e-10 -9.433 -9.587 -0.154 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(296 K, 1 atm) + + Anhydrite -0.65 -4.91 -4.26 CaSO4 + Aragonite -0.18 -8.50 -8.32 CaCO3 + Calcite -0.03 -8.50 -8.47 CaCO3 + Celestite 0.03 -6.62 -6.65 SrSO4 + CO2(g) -3.36 -4.80 -1.44 CO2 + Dolomite -0.11 -17.15 -17.04 CaMg(CO3)2 + Gypsum -0.33 -4.92 -4.58 CaSO4:2H2O + H2(g) -41.48 -44.58 -3.10 H2 + H2O(g) -1.56 -0.00 1.55 H2O + Halite -3.03 -1.46 1.57 NaCl + O2(g) -1.00 -3.88 -2.88 O2 Pressure 0.1 atm, phi 1.000 + Strontianite -0.94 -10.21 -9.27 SrCO3 + Sylvite -4.56 -3.67 0.89 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 3. +------------------------------------ + + PRINT + selected_output false + + Reading data from radial ... + PRINT + reset false + user_print true + SOLUTION 4 + water 1.3963e-03 + pH 7.6 + pe 14 O2(g) -1.0 + temp 23 + Na 240 + K 1.61 + Mg 16.9 + Ca 25.8 + Sr 0.505 + Cl 300 + S(6) 14.1 + Fe(2) 0.0 + Alkalinity 0.476 + SOLUTION 5 + water 7.7322e-05 + pH 7.6 + pe 14 O2(g) -1.0 + temp 23 + Na 240 + K 1.61 + Mg 16.9 + Ca 25.8 + Sr 0.505 + Cl 300 + S(6) 14.1 + Fe(2) 0.0 + Alkalinity 0.476 + SURFACE 5 + equilibrate 5 + Su_ 3.8224e-04 5.2840e+05 6.6087e-04 + Su_ii 7.4371e-06 + Su_fes 6.9841e-07 + donnan 1.6711e-09 + EXCHANGE 5 + equilibrate 5 + X 4.6718e-04 + SOLUTION 6 + water 9.5113e-05 + pH 7.6 + pe 14 O2(g) -1.0 + temp 23 + Na 240 + K 1.61 + Mg 16.9 + Ca 25.8 + Sr 0.505 + Cl 300 + S(6) 14.1 + Fe(2) 0.0 + Alkalinity 0.476 + SURFACE 6 + equilibrate 6 + Su_ 4.7019e-04 5.2840e+05 8.1293e-04 + Su_ii 9.1484e-06 + Su_fes 8.5911e-07 + donnan 1.6711e-09 + EXCHANGE 6 + equilibrate 6 + X 5.7468e-04 + SOLUTION 7 + water 1.1291e-04 + pH 7.6 + pe 14 O2(g) -1.0 + temp 23 + Na 240 + K 1.61 + Mg 16.9 + Ca 25.8 + Sr 0.505 + Cl 300 + S(6) 14.1 + Fe(2) 0.0 + Alkalinity 0.476 + SURFACE 7 + equilibrate 7 + Su_ 5.5814e-04 5.2840e+05 9.6500e-04 + Su_ii 1.0860e-05 + Su_fes 1.0198e-06 + donnan 1.6711e-09 + EXCHANGE 7 + equilibrate 7 + X 6.8218e-04 + SOLUTION 8 + water 1.3070e-04 + pH 7.6 + pe 14 O2(g) -1.0 + temp 23 + Na 240 + K 1.61 + Mg 16.9 + Ca 25.8 + Sr 0.505 + Cl 300 + S(6) 14.1 + Fe(2) 0.0 + Alkalinity 0.476 + SURFACE 8 + equilibrate 8 + Su_ 6.4610e-04 5.2840e+05 1.1171e-03 + Su_ii 1.2571e-05 + Su_fes 1.1805e-06 + donnan 1.6711e-09 + EXCHANGE 8 + equilibrate 8 + X 7.8967e-04 + SOLUTION 9 + water 1.4849e-04 + pH 7.6 + pe 14 O2(g) -1.0 + temp 23 + Na 240 + K 1.61 + Mg 16.9 + Ca 25.8 + Sr 0.505 + Cl 300 + S(6) 14.1 + Fe(2) 0.0 + Alkalinity 0.476 + SURFACE 9 + equilibrate 9 + Su_ 7.3405e-04 5.2840e+05 1.2691e-03 + Su_ii 1.4282e-05 + Su_fes 1.3412e-06 + donnan 1.6711e-09 + EXCHANGE 9 + equilibrate 9 + X 8.9717e-04 + SOLUTION 10 + water 1.6628e-04 + pH 7.6 + pe 14 O2(g) -1.0 + temp 23 + Na 240 + K 1.61 + Mg 16.9 + Ca 25.8 + Sr 0.505 + Cl 300 + S(6) 14.1 + Fe(2) 0.0 + Alkalinity 0.476 + SURFACE 10 + equilibrate 10 + Su_ 8.2200e-04 5.2840e+05 1.4212e-03 + Su_ii 1.5994e-05 + Su_fes 1.5019e-06 + donnan 1.6711e-09 + EXCHANGE 10 + equilibrate 10 + X 1.0047e-03 + SOLUTION 11 + water 1.8407e-04 + pH 7.6 + pe 14 O2(g) -1.0 + temp 23 + Na 240 + K 1.61 + Mg 16.9 + Ca 25.8 + Sr 0.505 + Cl 300 + S(6) 14.1 + Fe(2) 0.0 + Alkalinity 0.476 + SURFACE 11 + equilibrate 11 + Su_ 9.0996e-04 5.2840e+05 1.5733e-03 + Su_ii 1.7705e-05 + Su_fes 1.6626e-06 + donnan 1.6711e-09 + EXCHANGE 11 + equilibrate 11 + X 1.1122e-03 + SOLUTION 12 + water 2.0186e-04 + pH 7.6 + pe 14 O2(g) -1.0 + temp 23 + Na 240 + K 1.61 + Mg 16.9 + Ca 25.8 + Sr 0.505 + Cl 300 + S(6) 14.1 + Fe(2) 0.0 + Alkalinity 0.476 + SURFACE 12 + equilibrate 12 + Su_ 9.9791e-04 5.2840e+05 1.7253e-03 + Su_ii 1.9416e-05 + Su_fes 1.8233e-06 + donnan 1.6711e-09 + EXCHANGE 12 + equilibrate 12 + X 1.2197e-03 + SOLUTION 13 + water 2.1966e-04 + pH 7.6 + pe 14 O2(g) -1.0 + temp 23 + Na 240 + K 1.61 + Mg 16.9 + Ca 25.8 + Sr 0.505 + Cl 300 + S(6) 14.1 + Fe(2) 0.0 + Alkalinity 0.476 + SURFACE 13 + equilibrate 13 + Su_ 1.0859e-03 5.2840e+05 1.8774e-03 + Su_ii 2.1127e-05 + Su_fes 1.9840e-06 + donnan 1.6711e-09 + EXCHANGE 13 + equilibrate 13 + X 1.3272e-03 + SOLUTION 14 + water 2.3745e-04 + pH 7.6 + pe 14 O2(g) -1.0 + temp 23 + Na 240 + K 1.61 + Mg 16.9 + Ca 25.8 + Sr 0.505 + Cl 300 + S(6) 14.1 + Fe(2) 0.0 + Alkalinity 0.476 + SURFACE 14 + equilibrate 14 + Su_ 1.1738e-03 5.2840e+05 2.0295e-03 + Su_ii 2.2839e-05 + Su_fes 2.1448e-06 + donnan 1.6711e-09 + EXCHANGE 14 + equilibrate 14 + X 1.4347e-03 + SOLUTION 15 + water 2.5524e-04 + pH 7.6 + pe 14 O2(g) -1.0 + temp 23 + Na 240 + K 1.61 + Mg 16.9 + Ca 25.8 + Sr 0.505 + Cl 300 + S(6) 14.1 + Fe(2) 0.0 + Alkalinity 0.476 + SURFACE 15 + equilibrate 15 + Su_ 1.2618e-03 5.2840e+05 2.1815e-03 + Su_ii 2.4550e-05 + Su_fes 2.3055e-06 + donnan 1.6711e-09 + EXCHANGE 15 + equilibrate 15 + X 1.5422e-03 + SOLUTION 16 + water 5.0266e-03 + pH 7.6 + pe 14 O2(g) -1.0 + temp 23 + Na 240 + K 1.61 + Mg 16.9 + Ca 25.8 + Sr 0.505 + Cl 300 + S(6) 14.1 + Fe(2) 0.0 + Alkalinity 0.476 + SOLUTION 17 + water 2.0000e-01 + pH 7.6 + pe 14 O2(g) -1.0 + temp 23 + Na 240 + K 1.61 + Mg 16.9 + Ca 25.8 + Sr 0.505 + Cl 300 + S(6) 14.1 + Fe(2) 0.0 + Alkalinity 0.476 + END + PHASES + A_Hto + Hto = Hto + log_k -15 + A_Na_tr + Na_trCl = Na_tr+ + Cl- + log_k -14 + A_Cl_tr + NaCl_tr = Na+ + Cl_tr- + log_k -14 + A_Cs + CsCl = Cs+ + Cl- + log_k -13 + EQUILIBRIUM_PHASES 17 + A_Hto 0 0 + END + MIX 3 + 4 6.6932e-04 + MIX 4 + 5 1.9640e-04 + MIX 5 + 6 1.5725e-04 + MIX 6 + 7 1.8971e-04 + MIX 7 + 8 2.2216e-04 + MIX 8 + 9 2.5461e-04 + MIX 9 + 10 2.8706e-04 + MIX 10 + 11 3.1951e-04 + MIX 11 + 12 3.5196e-04 + MIX 12 + 13 3.8441e-04 + MIX 13 + 14 4.1686e-04 + MIX 14 + 15 4.4931e-04 + MIX 15 + 16 7.7653e-04 + MIX 16 + 17 4.2533e-03 + END + TRANSPORT + warnings true + shifts 1120 + flow_direction diff + cells 1 + bcond 1 2 + stagnant 15 + timest 1.5429e+03 + multi_d true 2.5000e-09 1.5900e-01 0.0 9.9000e-01 + interlayer_d false 0.001 0.0 1300 + punch_frequency 14 + punch_cells 17 + USER_GRAPH 1 Example 21 +WARNING: No cell-lengths were read; length = 1 m assumed. +WARNING: No dispersivities were read; disp = 0 assumed. +WARNING: No porosities were read; used the value 1.59e-01 from -multi_D. + -chart_title " Hto Diffusion to Outer Cell" + -plot_tsv_file ex21_Hto_rad.tsv + -axis_scale x_axis 0 20 + -axis_titles "TIME, IN DAYS" "FLUX, IN MOL/M2/S" "ACCUMULATED MASS, IN MOL" + -plot_concentration_vs time + 10 days = total_time / (3600 * 24) + 20 a = equi("A_Hto") + 30 IF get(1) = 0 AND total_time > 0 THEN put(total_time, 1) + 40 dt = get(1) + 50 plot_xy days - dt / (2 * 3600 * 24), (a - get(2)) / dt / 8.2988e-03, color = Green, symbol = None + 60 put(a, 2) + 70 plot_xy days, equi("A_Hto"), y_axis = 2, color = Red, symbol = None + END +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +WARNING: Maximum iterations exceeded, 200 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-17 ... + +WARNING: Maximum iterations exceeded, 200 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying increased tolerance 1e-15 ... + +WARNING: Maximum iterations exceeded, 200 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying diagonal scaling ... + +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +WARNING: Maximum iterations exceeded, 200 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-17 ... + +WARNING: Maximum iterations exceeded, 200 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying increased tolerance 1e-15 ... + +WARNING: Maximum iterations exceeded, 200 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying diagonal scaling ... + +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +WARNING: Maximum iterations exceeded, 200 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-17 ... + +WARNING: Maximum iterations exceeded, 200 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying increased tolerance 1e-15 ... + +WARNING: Maximum iterations exceeded, 200 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying diagonal scaling ... + +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +WARNING: Maximum iterations exceeded, 200 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-17 ... + +WARNING: Maximum iterations exceeded, 200 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying increased tolerance 1e-15 ... + +WARNING: Maximum iterations exceeded, 200 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying diagonal scaling ... + +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +WARNING: Maximum iterations exceeded, 200 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-17 ... + +WARNING: Maximum iterations exceeded, 200 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying increased tolerance 1e-15 ... + +WARNING: Maximum iterations exceeded, 200 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying diagonal scaling ... + +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +WARNING: Maximum iterations exceeded, 200 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-17 ... + +WARNING: Maximum iterations exceeded, 200 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying increased tolerance 1e-15 ... + +WARNING: Maximum iterations exceeded, 200 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying diagonal scaling ... + +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +WARNING: Maximum iterations exceeded, 200 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-17 ... + +WARNING: Maximum iterations exceeded, 200 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying increased tolerance 1e-15 ... + +WARNING: Maximum iterations exceeded, 200 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying diagonal scaling ... + +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +WARNING: Maximum iterations exceeded, 200 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-17 ... + +WARNING: Maximum iterations exceeded, 200 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying increased tolerance 1e-15 ... + +WARNING: Maximum iterations exceeded, 200 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying diagonal scaling ... + +WARNING: Maximum iterations exceeded, 100 + + TRANSPORT + shifts 0 + punch_frequency 2 + punch_cells 3-17 + USER_GRAPH 1 + -detach + USER_GRAPH 5 Example 21 + -chart_title "Hto Concentration Profile: Filter1 | Clay | Filter2" + -axis_scale x_axis 0 2.2220e+01 + -axis_scale y_axis 0 1.2e-9 + -axis_scale sy_axis 0 1.2e-9 + -axis_titles "DISTANCE, IN MILLIMETERS" "FREE PORE-WATER MOLALITY" "TOTAL MOLALITY" + -headings Hto_free Hto_tot + -plot_concentration_vs x + -initial_solutions true + 10 IF cell_no = 3 THEN xval = 0 ELSE xval = get(14) + 20 IF (1 = 0 OR cell_no > 4) THEN GOTO 60 + 30 IF (cell_no = 4) THEN xval = xval + 0.5 * 1.8000e-03 + 40 IF (cell_no > 4 AND cell_no < 5) THEN xval = xval + 1.8000e-03 + 50 GOTO 200 + 60 IF (cell_no = 5) THEN xval = xval + 0.5 * 1.8000e-03 + 0.5 * 1.7109e-03 + 70 IF (cell_no > 5 AND cell_no < 16) THEN xval = xval + 1.7109e-03 ELSE GOTO 90 + 80 GOTO 200 + 90 IF (cell_no = 16) THEN xval = xval + 0.5 * 1.7109e-03 + 0.5 * 1.6000e-03 + 100 IF (cell_no > 16 AND cell_no <= 16) THEN xval = xval + 1.6000e-03 + 110 IF (cell_no = 17) THEN xval = xval + 0.5 * 1.6000e-03 + 200 y1 = TOT("Hto") + 210 plot_xy xval * 1e3, y1, color = Blue, symbol = Plus + 220 IF cell_no = 3 THEN put(y1, 15) + 230 IF (cell_no < 5 OR cell_no > 15) THEN GOTO 400 + 240 y2 = SYS("Hto") / (tot("water") + edl("water")) + 250 REM y2 = y2 / 1.4281e+01 + 260 plot_xy xval * 1e3, y2, symbol = Circle, y_axis = 2 + 270 IF (cell_no > 6) THEN GOTO 400 + 280 IF 1 THEN plot_xy 1.8000e+00, get(15), color = Black, symbol = None + 290 IF 1 THEN plot_xy 2.0620e+01, get(15), color = Black, symbol = None + 300 put(0, 15) + 400 put(xval, 14) + END + END +-------------------------------- +End of Run after 18.281 Seconds. +-------------------------------- + diff --git a/phreeqc3-examples/ex21_Cl_tr_rad.tsv b/phreeqc3-examples/ex21_Cl_tr_rad.tsv new file mode 100644 index 00000000..91c85b2f --- /dev/null +++ b/phreeqc3-examples/ex21_Cl_tr_rad.tsv @@ -0,0 +1,53 @@ +Days A_36Cl Flux +y_axis 2 1 + 0.000e+00 0.000e+00 + 5.000e-01 4.224e-14 + 1.000e+00 3.029e-11 + 1.500e+00 1.005e-12 + 2.000e+00 7.506e-10 + 2.500e+00 3.605e-12 + 3.000e+00 3.336e-09 + 3.500e+00 6.147e-12 + 4.000e+00 7.743e-09 + 4.500e+00 8.017e-12 + 5.000e+00 1.349e-08 + 5.500e+00 9.087e-12 + 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+++ b/phreeqc3-examples/ex21_Cs_rad.tsv @@ -0,0 +1,804 @@ +Days A_Cs Flux +symbol_size 2 +y_axis 2 1 + 2.000e+00 0.000e+00 + 3.000e+00 0.000e+00 + 4.000e+00 0.000e+00 + 5.000e+00 0.000e+00 + 7.000e+00 0.000e+00 + 8.000e+00 0.000e+00 + 9.000e+00 0.000e+00 + 1.000e+01 0.000e+00 + 1.100e+01 0.000e+00 + 1.250e+01 0.000e+00 + 1.399e+01 0.000e+00 + 1.500e+01 0.000e+00 + 1.600e+01 0.000e+00 + 1.700e+01 0.000e+00 + 1.800e+01 0.000e+00 + 1.949e+01 0.000e+00 + 2.099e+01 0.000e+00 + 2.199e+01 0.000e+00 + 2.299e+01 0.000e+00 + 2.399e+01 0.000e+00 + 2.500e+01 0.000e+00 + 2.649e+01 0.000e+00 + 2.799e+01 0.000e+00 + 2.899e+01 0.000e+00 + 3.000e+01 0.000e+00 + 3.100e+01 0.000e+00 + 3.200e+01 0.000e+00 + 3.300e+01 0.000e+00 + 3.500e+01 0.000e+00 + 3.600e+01 0.000e+00 + 3.700e+01 0.000e+00 + 3.800e+01 0.000e+00 + 3.900e+01 0.000e+00 + 4.000e+01 0.000e+00 + 4.200e+01 0.000e+00 + 4.300e+01 0.000e+00 + 4.400e+01 0.000e+00 + 4.500e+01 0.000e+00 + 4.600e+01 0.000e+00 + 4.700e+01 0.000e+00 + 4.900e+01 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1 + 0.000e+00 0.000e+00 + 5.000e-01 3.700e-18 + 1.000e+00 2.653e-15 + 1.500e+00 5.798e-16 + 2.000e+00 4.184e-13 + 2.500e+00 1.043e-15 + 3.000e+00 1.166e-12 + 3.500e+00 1.337e-15 + 4.000e+00 2.125e-12 + 4.500e+00 1.455e-15 + 5.000e+00 3.168e-12 + 5.479e+00 1.607e-15 + 5.958e+00 4.272e-12 + 6.479e+00 1.546e-15 + 7.000e+00 5.427e-12 + 7.500e+00 1.633e-15 + 8.000e+00 6.598e-12 + 8.500e+00 1.538e-15 + 9.000e+00 7.701e-12 + 9.500e+00 1.623e-15 + 1.000e+01 8.865e-12 + 1.050e+01 1.545e-15 + 1.100e+01 9.973e-12 + 1.150e+01 1.600e-15 + 1.200e+01 1.112e-11 + 1.250e+01 1.562e-15 + 1.300e+01 1.224e-11 + 1.350e+01 1.562e-15 + 1.400e+01 1.336e-11 + 1.450e+01 1.562e-15 + 1.500e+01 1.448e-11 + 1.550e+01 1.548e-15 + 1.600e+01 1.559e-11 + 1.650e+01 1.534e-15 + 1.700e+01 1.669e-11 + 1.751e+01 1.491e-15 + 1.801e+01 1.777e-11 diff --git a/phreeqc3-examples/ex21_Na_tr_rad.tsv b/phreeqc3-examples/ex21_Na_tr_rad.tsv new file mode 100644 index 00000000..8b61883a --- /dev/null +++ b/phreeqc3-examples/ex21_Na_tr_rad.tsv @@ -0,0 +1,85 @@ +Days A_22Na Flux +y_axis 2 1 + 0.000e+00 0.000e+00 + 5.000e-01 2.775e-20 + 1.000e+00 1.990e-17 + 1.500e+00 5.969e-18 + 2.000e+00 4.300e-15 + 2.500e+00 3.793e-17 + 3.000e+00 3.150e-14 + 3.500e+00 9.832e-17 + 4.000e+00 1.020e-13 + 4.500e+00 1.548e-16 + 5.000e+00 2.130e-13 + 5.480e+00 2.048e-16 + 5.960e+00 3.540e-13 + 6.480e+00 2.347e-16 + 7.000e+00 5.290e-13 + 7.500e+00 2.747e-16 + 8.000e+00 7.260e-13 + 8.500e+00 3.068e-16 + 9.000e+00 9.460e-13 + 9.500e+00 3.124e-16 + 1.000e+01 1.170e-12 + 1.050e+01 3.347e-16 + 1.100e+01 1.410e-12 + 1.150e+01 3.487e-16 + 1.200e+01 1.660e-12 + 1.250e+01 3.626e-16 + 1.300e+01 1.920e-12 + 1.350e+01 3.626e-16 + 1.400e+01 2.180e-12 + 1.450e+01 3.626e-16 + 1.500e+01 2.440e-12 + 1.550e+01 3.766e-16 + 1.600e+01 2.710e-12 + 1.650e+01 3.766e-16 + 1.700e+01 2.980e-12 + 1.751e+01 3.314e-16 + 1.801e+01 3.220e-12 + 1.851e+01 4.085e-16 + 1.900e+01 3.510e-12 + 1.950e+01 3.905e-16 + 2.000e+01 3.790e-12 + 2.050e+01 3.905e-16 + 2.100e+01 4.070e-12 + 2.150e+01 3.905e-16 + 2.200e+01 4.350e-12 + 2.250e+01 3.905e-16 + 2.300e+01 4.630e-12 + 2.351e+01 3.866e-16 + 2.401e+01 4.910e-12 + 2.451e+01 3.487e-16 + 2.501e+01 5.160e-12 + 2.551e+01 4.226e-16 + 2.600e+01 5.460e-12 + 2.650e+01 3.766e-16 + 2.700e+01 5.730e-12 + 2.750e+01 3.905e-16 + 2.800e+01 6.010e-12 + 2.850e+01 3.766e-16 + 2.900e+01 6.280e-12 + 2.950e+01 3.766e-16 + 3.000e+01 6.550e-12 + 3.050e+01 3.766e-16 + 3.100e+01 6.820e-12 + 3.150e+01 3.766e-16 + 3.200e+01 7.090e-12 + 3.250e+01 3.347e-16 + 3.300e+01 7.330e-12 + 3.350e+01 4.045e-16 + 3.400e+01 7.620e-12 + 3.450e+01 3.766e-16 + 3.500e+01 7.890e-12 + 3.550e+01 3.766e-16 + 3.600e+01 8.160e-12 + 3.650e+01 3.766e-16 + 3.700e+01 8.430e-12 + 3.750e+01 3.766e-16 + 3.800e+01 8.700e-12 + 3.850e+01 3.766e-16 + 3.900e+01 8.970e-12 + 3.950e+01 3.766e-16 + 4.000e+01 9.240e-12 + 4.050e+01 3.626e-16 + 4.100e+01 9.500e-12 diff --git a/phreeqc3-examples/ex22 b/phreeqc3-examples/ex22 new file mode 100644 index 00000000..0bc0fb9e --- /dev/null +++ b/phreeqc3-examples/ex22 @@ -0,0 +1,58 @@ +TITLE Example 22.--Compare experimental CO2 solubilities at high CO2 pressure + with Peng-Robinson calc'ns with fixed-volume gas_phase, 25, 50, 75, 100 oC. +SOLUTION 1 +GAS_PHASE 1 + -fixed_volume + CO2(g) 0 + H2O(g) 0 +REACTION + CO2 1; 0 27*1 +INCREMENTAL_REACTIONS true + +USER_GRAPH 1 Example 22, CO2 solubility at high pressures, 25 - 100C + -plot_tsv_file co2.tsv + -axis_titles "Pressure, in atmospheres" \ + "CO2 concentration, in moles per kilogram water" + -axis_scale x_axis 0 500 + -axis_scale y_axis 0 2 + -connect_simulations false + 10 graph_x PR_P("CO2(g)") + 20 graph_y TOT("C(4)") + -end +USER_GRAPH 2 Example 22, P-Vm of CO2 gas, 25 - 100C + -headings 25C + -axis_titles "Molar volume of CO2 gas, in liters per mole" \ + "CO2 pressure, in atmospheres" + -axis_scale x_axis 0 1 + -axis_scale y_axis 0 500 + -connect_simulations false + 10 plot_xy gas_vm, gas_p symbol = None + -end +END + +USE solution 1 +USE gas_phase 1 +USE reaction 1 +REACTION_TEMPERATURE 2 + 50 +USER_GRAPH 2 + -headings 50C +END + +USE solution 1 +USE gas_phase 1 +USE reaction 1 +REACTION_TEMPERATURE 3 + 75 +USER_GRAPH 2 + -headings 75C +END + +USE solution 1 +USE gas_phase 1 +USE reaction 1 +REACTION_TEMPERATURE 4 + 100 +USER_GRAPH 2 + -headings 100C +END diff --git a/phreeqc3-examples/ex22.out b/phreeqc3-examples/ex22.out new file mode 100644 index 00000000..59687df3 --- /dev/null +++ b/phreeqc3-examples/ex22.out @@ -0,0 +1,10840 @@ + Input file: ../examples/ex22 + Output file: ex22.out +Database file: ../database/phreeqc.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Example 22.--Compare experimental CO2 solubilities at high CO2 pressure + with Peng-Robinson calc'ns with fixed-volume gas_phase, 25, 50, 75, 100 oC. + SOLUTION 1 + GAS_PHASE 1 + fixed_volume + CO2(g) 0 + H2O(g) 0 + REACTION + CO2 1 + 0 27*1 + INCREMENTAL_REACTIONS true + USER_GRAPH 1 Example 22, CO2 solubility at high pressures, 25 - 100C + -plot_tsv_file co2.tsv + -axis_titles "Pressure, in atmospheres" "CO2 concentration, in moles per kilogram water" + -axis_scale x_axis 0 500 + -axis_scale y_axis 0 2 + -connect_simulations false + 10 graph_x PR_P("CO2(g)") + 20 graph_y TOT("C(4)") + -end + USER_GRAPH 2 Example 22, P-Vm of CO2 gas, 25 - 100C + -headings 25C + -axis_titles "Molar volume of CO2 gas, in liters per mole" "CO2 pressure, in atmospheres" + -axis_scale x_axis 0 1 + -axis_scale y_axis 0 500 + -connect_simulations false + 10 plot_xy gas_vm, gas_p symbol = None + -end + END +----- +TITLE +----- + + Example 22.--Compare experimental CO2 solubilities at high CO2 pressure + with Peng-Robinson calc'ns with fixed-volume gas_phase, 25, 50, 75, 100 oC. + +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Pure water + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 0 + Density (g/cm³) = 0.99704 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.007e-07 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.217e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60 + Iterations = 0 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.013e-07 1.012e-07 -6.995 -6.995 -0.000 -4.14 + H+ 1.001e-07 1.000e-07 -7.000 -7.000 -0.000 0.00 + H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 18.07 +H(0) 1.416e-25 + H2 7.079e-26 7.079e-26 -25.150 -25.150 0.000 28.61 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -22.05 -25.15 -3.10 H2 + H2O(g) -1.50 0.00 1.50 H2O + O2(g) -39.19 -42.08 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass), +but is not in solution or other phases. +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 0.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 0.03 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 7.80e+02 liters/mole + P * Vm / RT: 0.99951 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) -99.99 0.000e+00 1.000 0.000e+00 0.000e+00 0.000e+00 +H2O(g) -1.50 3.143e-02 1.000 0.000e+00 1.285e-03 1.285e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Pure water + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 11.047 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 0 + Density (g/cm³) = 0.99700 + Volume (L) = 1.00299 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.006e-07 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.217e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Pressure (atm) = 0.03 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60 + Iterations = 13 + Total H = 1.110099e+02 + Total O = 5.550493e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.013e-07 1.012e-07 -6.995 -6.995 -0.000 -4.14 + H+ 1.000e-07 1.000e-07 -7.000 -7.000 -0.000 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +H(0) 1.140e-39 + H2 5.700e-40 5.700e-40 -39.244 -39.244 0.000 28.61 +O(0) 2.566e-14 + O2 1.283e-14 1.283e-14 -13.892 -13.892 0.000 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 0 atm) + + H2(g) -36.14 -39.24 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 1.000 + O2(g) -11.00 -13.89 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 2. + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 13.23 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 1.71e+00 liters/mole + P * Vm / RT: 0.92365 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.12 1.319e+01 0.928 0.000e+00 5.839e-01 5.839e-01 +H2O(g) -1.45 3.586e-02 0.878 1.285e-03 1.587e-03 3.014e-04 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 4.161e-01 4.161e-01 + +----------------------------Description of solution---------------------------- + + pH = 3.368 Charge balance + pe = 14.672 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 171 + Density (g/cm³) = 1.00156 + Volume (L) = 1.01670 + Activity of water = 0.993 + Ionic strength (mol/kgw) = 4.384e-04 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 4.161e-01 + Temperature (°C) = 25.00 + Pressure (atm) = 13.23 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 36 + Total H = 1.110093e+02 + Total O = 5.633686e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 4.384e-04 4.284e-04 -3.358 -3.368 -0.010 0.00 + OH- 2.430e-11 2.372e-11 -10.614 -10.625 -0.010 -4.07 + H2O 5.551e+01 9.930e-01 1.744 -0.003 0.000 18.06 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -120.320 -120.320 0.000 35.47 +C(4) 4.161e-01 + CO2 4.095e-01 4.096e-01 -0.388 -0.388 0.000 34.43 + (CO2)2 3.079e-03 3.079e-03 -2.512 -2.512 0.000 68.85 + HCO3- 4.384e-04 4.282e-04 -3.358 -3.368 -0.010 24.68 + CO3-2 5.231e-11 4.758e-11 -10.281 -10.323 -0.041 -5.20 +H(0) 1.160e-39 + H2 5.802e-40 5.803e-40 -39.236 -39.236 0.000 28.60 +O(0) 2.379e-14 + O2 1.190e-14 1.190e-14 -13.925 -13.925 0.000 30.38 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 13 atm) + + CH4(g) -117.51 -120.32 -2.81 CH4 + CO2(g) 1.09 -0.39 -1.48 CO2 Pressure 13.2 atm, phi 0.928 + H2(g) -36.13 -39.24 -3.11 H2 + H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.878 + O2(g) -11.03 -13.92 -2.90 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 3. + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 25.84 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 7.99e-01 liters/mole + P * Vm / RT: 0.84394 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.41 2.580e+01 0.862 5.839e-01 1.250e+00 6.656e-01 +H2O(g) -1.38 4.125e-02 0.766 1.587e-03 1.998e-03 4.108e-04 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 7.505e-01 7.505e-01 + +----------------------------Description of solution---------------------------- + + pH = 3.241 Charge balance + pe = 14.782 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 230 + Density (g/cm³) = 1.00523 + Volume (L) = 1.02762 + Activity of water = 0.987 + Ionic strength (mol/kgw) = 5.901e-04 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 7.505e-01 + Temperature (°C) = 25.00 + Pressure (atm) = 25.84 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 30 + Total H = 1.110084e+02 + Total O = 5.700522e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 5.901e-04 5.746e-04 -3.229 -3.241 -0.012 0.00 + OH- 1.829e-11 1.779e-11 -10.738 -10.750 -0.012 -4.02 + H2O 5.551e+01 9.874e-01 1.744 -0.006 0.000 18.05 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -119.930 -119.930 0.000 35.49 +C(4) 7.505e-01 + CO2 7.304e-01 7.305e-01 -0.136 -0.136 0.000 34.42 + (CO2)2 9.792e-03 9.794e-03 -2.009 -2.009 0.000 68.84 + HCO3- 5.901e-04 5.742e-04 -3.229 -3.241 -0.012 24.70 + CO3-2 5.388e-11 4.830e-11 -10.269 -10.316 -0.047 -5.07 +H(0) 1.241e-39 + H2 6.204e-40 6.205e-40 -39.207 -39.207 0.000 28.59 +O(0) 2.004e-14 + O2 1.002e-14 1.002e-14 -13.999 -13.999 0.000 30.36 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 26 atm) + + CH4(g) -117.11 -119.93 -2.82 CH4 + CO2(g) 1.35 -0.14 -1.48 CO2 Pressure 25.8 atm, phi 0.862 + H2(g) -36.09 -39.21 -3.11 H2 + H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.0 atm, phi 0.766 + O2(g) -11.09 -14.00 -2.91 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 4. + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 37.31 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 5.00e-01 liters/mole + P * Vm / RT: 0.76228 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.57 3.727e+01 0.803 1.250e+00 1.998e+00 7.486e-01 +H2O(g) -1.32 4.764e-02 0.666 1.998e-03 2.555e-03 5.570e-04 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.002e+00 1.002e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.178 Charge balance + pe = 14.823 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 267 + Density (g/cm³) = 1.00802 + Volume (L) = 1.03574 + Activity of water = 0.983 + Ionic strength (mol/kgw) = 6.833e-04 + Mass of water (kg) = 9.999e-01 + Total alkalinity (eq/kg) = 1.215e-09 + Total CO2 (mol/kg) = 1.002e+00 + Temperature (°C) = 25.00 + Pressure (atm) = 37.31 + Electrical balance (eq) = -1.215e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 28 + Total H = 1.110073e+02 + Total O = 5.750738e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 6.833e-04 6.641e-04 -3.165 -3.178 -0.012 0.00 + OH- 1.595e-11 1.548e-11 -10.797 -10.810 -0.013 -3.98 + H2O 5.551e+01 9.832e-01 1.744 -0.007 0.000 18.04 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -119.641 -119.641 0.000 35.51 +C(4) 1.002e+00 + CO2 9.669e-01 9.671e-01 -0.015 -0.015 0.000 34.42 + (CO2)2 1.716e-02 1.717e-02 -1.765 -1.765 0.000 68.83 + HCO3- 6.833e-04 6.636e-04 -3.165 -3.178 -0.013 24.71 + CO3-2 5.505e-11 4.897e-11 -10.259 -10.310 -0.051 -4.96 +H(0) 1.351e-39 + H2 6.754e-40 6.755e-40 -39.170 -39.170 0.000 28.59 +O(0) 1.636e-14 + O2 8.182e-15 8.183e-15 -14.087 -14.087 0.000 30.35 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 37 atm) + + CH4(g) -116.82 -119.64 -2.82 CH4 + CO2(g) 1.48 -0.01 -1.49 CO2 Pressure 37.3 atm, phi 0.803 + H2(g) -36.05 -39.17 -3.12 H2 + H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.0 atm, phi 0.666 + O2(g) -11.18 -14.09 -2.91 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 5. + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 47.10 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 3.54e-01 liters/mole + P * Vm / RT: 0.68100 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.67 4.704e+01 0.753 1.998e+00 2.823e+00 8.252e-01 +H2O(g) -1.26 5.499e-02 0.580 2.555e-03 3.300e-03 7.456e-04 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.177e+00 1.177e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.142 Charge balance + pe = 14.932 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 290 + Density (g/cm³) = 1.01002 + Volume (L) = 1.04129 + Activity of water = 0.980 + Ionic strength (mol/kgw) = 7.422e-04 + Mass of water (kg) = 9.999e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.177e+00 + Temperature (°C) = 25.00 + Pressure (atm) = 47.10 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 22 + Total H = 1.110058e+02 + Total O = 5.785615e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 7.422e-04 7.206e-04 -3.129 -3.142 -0.013 0.00 + OH- 1.480e-11 1.435e-11 -10.830 -10.843 -0.013 -3.94 + H2O 5.551e+01 9.804e-01 1.744 -0.009 0.000 18.03 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -120.164 -120.163 0.000 35.52 +C(4) 1.177e+00 + CO2 1.129e+00 1.129e+00 0.053 0.053 0.000 34.41 + (CO2)2 2.341e-02 2.341e-02 -1.631 -1.631 0.000 68.82 + HCO3- 7.422e-04 7.200e-04 -3.129 -3.143 -0.013 24.72 + CO3-2 5.596e-11 4.954e-11 -10.252 -10.305 -0.053 -4.87 +H(0) 9.533e-40 + H2 4.767e-40 4.767e-40 -39.322 -39.322 0.000 28.58 +O(0) 3.200e-14 + O2 1.600e-14 1.600e-14 -13.796 -13.796 0.000 30.33 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 47 atm) + + CH4(g) -117.33 -120.16 -2.83 CH4 + CO2(g) 1.55 0.05 -1.50 CO2 Pressure 47.0 atm, phi 0.753 + H2(g) -36.20 -39.32 -3.12 H2 + H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.1 atm, phi 0.580 + O2(g) -10.88 -13.80 -2.92 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 6. + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 54.79 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 2.69e-01 liters/mole + P * Vm / RT: 0.60259 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.74 5.473e+01 0.713 2.823e+00 3.712e+00 8.887e-01 +H2O(g) -1.20 6.307e-02 0.507 3.300e-03 4.278e-03 9.776e-04 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.288e+00 1.288e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.122 Charge balance + pe = 14.957 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 304 + Density (g/cm³) = 1.01134 + Volume (L) = 1.04475 + Activity of water = 0.979 + Ionic strength (mol/kgw) = 7.783e-04 + Mass of water (kg) = 9.999e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.288e+00 + Temperature (°C) = 25.00 + Pressure (atm) = 54.79 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 26 + Total H = 1.110039e+02 + Total O = 5.807770e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 7.783e-04 7.552e-04 -3.109 -3.122 -0.013 0.00 + OH- 1.421e-11 1.376e-11 -10.848 -10.861 -0.014 -3.91 + H2O 5.551e+01 9.786e-01 1.744 -0.009 0.000 18.03 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -120.170 -120.170 0.000 35.53 +C(4) 1.288e+00 + CO2 1.232e+00 1.232e+00 0.090 0.091 0.000 34.41 + (CO2)2 2.784e-02 2.785e-02 -1.555 -1.555 0.000 68.82 + HCO3- 7.783e-04 7.545e-04 -3.109 -3.122 -0.014 24.73 + CO3-2 5.663e-11 4.999e-11 -10.247 -10.301 -0.054 -4.79 +H(0) 9.229e-40 + H2 4.615e-40 4.615e-40 -39.336 -39.336 0.000 28.58 +O(0) 3.347e-14 + O2 1.673e-14 1.674e-14 -13.776 -13.776 0.000 30.32 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 55 atm) + + CH4(g) -117.33 -120.17 -2.84 CH4 + CO2(g) 1.59 0.09 -1.50 CO2 Pressure 54.7 atm, phi 0.713 + H2(g) -36.21 -39.34 -3.13 H2 + H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.1 atm, phi 0.507 + O2(g) -10.86 -13.78 -2.92 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 7. + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 60.25 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 2.15e-01 liters/mole + P * Vm / RT: 0.52914 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.78 6.018e+01 0.685 3.712e+00 4.648e+00 9.362e-01 +H2O(g) -1.15 7.157e-02 0.448 4.278e-03 5.528e-03 1.251e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.352e+00 1.352e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.111 Charge balance + pe = 14.963 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 312 + Density (g/cm³) = 1.01214 + Volume (L) = 1.04668 + Activity of water = 0.978 + Ionic strength (mol/kgw) = 7.989e-04 + Mass of water (kg) = 9.999e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.352e+00 + Temperature (°C) = 25.00 + Pressure (atm) = 60.25 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 33 + Total H = 1.110014e+02 + Total O = 5.820410e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 7.989e-04 7.749e-04 -3.098 -3.111 -0.013 0.00 + OH- 1.390e-11 1.346e-11 -10.857 -10.871 -0.014 -3.89 + H2O 5.551e+01 9.775e-01 1.744 -0.010 0.000 18.02 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -120.109 -120.109 0.000 35.54 +C(4) 1.352e+00 + CO2 1.290e+00 1.290e+00 0.111 0.111 0.000 34.40 + (CO2)2 3.055e-02 3.055e-02 -1.515 -1.515 0.000 68.81 + HCO3- 7.989e-04 7.741e-04 -3.098 -3.111 -0.014 24.74 + CO3-2 5.708e-11 5.032e-11 -10.244 -10.298 -0.055 -4.74 +H(0) 9.402e-40 + H2 4.701e-40 4.702e-40 -39.328 -39.328 0.000 28.58 +O(0) 3.181e-14 + O2 1.591e-14 1.591e-14 -13.798 -13.798 0.000 30.31 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 60 atm) + + CH4(g) -117.27 -120.11 -2.84 CH4 + CO2(g) 1.62 0.11 -1.50 CO2 Pressure 60.2 atm, phi 0.685 + H2(g) -36.20 -39.33 -3.13 H2 + H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.448 + O2(g) -10.87 -13.80 -2.92 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 8. + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 63.57 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 1.78e-01 liters/mole + P * Vm / RT: 0.46201 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.80 6.349e+01 0.667 4.648e+00 5.617e+00 9.684e-01 +H2O(g) -1.10 8.014e-02 0.401 5.528e-03 7.090e-03 1.561e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.383e+00 1.383e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.105 Charge balance + pe = 14.952 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 316 + Density (g/cm³) = 1.01257 + Volume (L) = 1.04759 + Activity of water = 0.977 + Ionic strength (mol/kgw) = 8.092e-04 + Mass of water (kg) = 9.999e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.383e+00 + Temperature (°C) = 25.00 + Pressure (atm) = 63.57 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 32 + Total H = 1.109983e+02 + Total O = 5.826571e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 8.092e-04 7.848e-04 -3.092 -3.105 -0.013 0.00 + OH- 1.376e-11 1.333e-11 -10.861 -10.875 -0.014 -3.88 + H2O 5.551e+01 9.770e-01 1.744 -0.010 0.000 18.02 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -119.968 -119.968 0.000 35.54 +C(4) 1.383e+00 + CO2 1.319e+00 1.319e+00 0.120 0.120 0.000 34.40 + (CO2)2 3.193e-02 3.194e-02 -1.496 -1.496 0.000 68.81 + HCO3- 8.092e-04 7.840e-04 -3.092 -3.106 -0.014 24.74 + CO3-2 5.735e-11 5.052e-11 -10.241 -10.297 -0.055 -4.71 +H(0) 1.011e-39 + H2 5.055e-40 5.056e-40 -39.296 -39.296 0.000 28.58 +O(0) 2.729e-14 + O2 1.364e-14 1.365e-14 -13.865 -13.865 0.000 30.31 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 64 atm) + + CH4(g) -117.13 -119.97 -2.84 CH4 + CO2(g) 1.63 0.12 -1.51 CO2 Pressure 63.5 atm, phi 0.667 + H2(g) -36.16 -39.30 -3.13 H2 + H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.401 + O2(g) -10.94 -13.87 -2.93 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 9. + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 65.04 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 1.51e-01 liters/mole + P * Vm / RT: 0.40193 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.81 6.495e+01 0.658 5.617e+00 6.605e+00 9.885e-01 +H2O(g) -1.05 8.845e-02 0.364 7.090e-03 8.995e-03 1.905e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.395e+00 1.395e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.103 Charge balance + pe = 14.979 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 318 + Density (g/cm³) = 1.01273 + Volume (L) = 1.04788 + Activity of water = 0.977 + Ionic strength (mol/kgw) = 8.131e-04 + Mass of water (kg) = 9.998e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.395e+00 + Temperature (°C) = 25.00 + Pressure (atm) = 65.04 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 40 + Total H = 1.109944e+02 + Total O = 5.828682e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 8.131e-04 7.885e-04 -3.090 -3.103 -0.013 0.00 + OH- 1.372e-11 1.328e-11 -10.863 -10.877 -0.014 -3.87 + H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.02 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -120.169 -120.169 0.000 35.54 +C(4) 1.395e+00 + CO2 1.329e+00 1.330e+00 0.124 0.124 0.000 34.40 + (CO2)2 3.244e-02 3.245e-02 -1.489 -1.489 0.000 68.81 + HCO3- 8.131e-04 7.877e-04 -3.090 -3.104 -0.014 24.74 + CO3-2 5.746e-11 5.060e-11 -10.241 -10.296 -0.055 -4.70 +H(0) 8.981e-40 + H2 4.490e-40 4.491e-40 -39.348 -39.348 0.000 28.58 +O(0) 3.447e-14 + O2 1.723e-14 1.724e-14 -13.764 -13.764 0.000 30.31 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 65 atm) + + CH4(g) -117.33 -120.17 -2.84 CH4 + CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.0 atm, phi 0.658 + H2(g) -36.21 -39.35 -3.13 H2 + H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.364 + O2(g) -10.84 -13.76 -2.93 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 10. + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 65.20 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 1.31e-01 liters/mole + P * Vm / RT: 0.34993 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.81 6.510e+01 0.657 6.605e+00 7.604e+00 9.990e-01 +H2O(g) -1.02 9.646e-02 0.334 8.995e-03 1.127e-02 2.272e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.396e+00 1.396e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.103 Charge balance + pe = 15.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 318 + Density (g/cm³) = 1.01275 + Volume (L) = 1.04787 + Activity of water = 0.977 + Ionic strength (mol/kgw) = 8.135e-04 + Mass of water (kg) = 9.998e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.396e+00 + Temperature (°C) = 25.00 + Pressure (atm) = 65.20 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 44 + Total H = 1.109899e+02 + Total O = 5.828652e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 8.135e-04 7.888e-04 -3.090 -3.103 -0.013 0.00 + OH- 1.371e-11 1.327e-11 -10.863 -10.877 -0.014 -3.87 + H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.02 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -120.330 -120.330 0.000 35.54 +C(4) 1.396e+00 + CO2 1.330e+00 1.331e+00 0.124 0.124 0.000 34.40 + (CO2)2 3.249e-02 3.250e-02 -1.488 -1.488 0.000 68.81 + HCO3- 8.135e-04 7.880e-04 -3.090 -3.103 -0.014 24.74 + CO3-2 5.747e-11 5.061e-11 -10.241 -10.296 -0.055 -4.70 +H(0) 8.179e-40 + H2 4.090e-40 4.090e-40 -39.388 -39.388 0.000 28.58 +O(0) 4.154e-14 + O2 2.077e-14 2.077e-14 -13.683 -13.683 0.000 30.31 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 65 atm) + + CH4(g) -117.49 -120.33 -2.84 CH4 + CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.1 atm, phi 0.657 + H2(g) -36.25 -39.39 -3.13 H2 + H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.334 + O2(g) -10.76 -13.68 -2.93 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 11. + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 65.19 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 1.16e-01 liters/mole + P * Vm / RT: 0.30913 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.81 6.508e+01 0.657 7.604e+00 8.605e+00 1.001e+00 +H2O(g) -0.98 1.051e-01 0.306 1.127e-02 1.390e-02 2.628e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.396e+00 1.395e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.103 Charge balance + pe = 15.010 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 318 + Density (g/cm³) = 1.01274 + Volume (L) = 1.04780 + Activity of water = 0.977 + Ionic strength (mol/kgw) = 8.133e-04 + Mass of water (kg) = 9.997e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.396e+00 + Temperature (°C) = 25.00 + Pressure (atm) = 65.19 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 43 + Total H = 1.109846e+02 + Total O = 5.828263e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 8.133e-04 7.887e-04 -3.090 -3.103 -0.013 0.00 + OH- 1.371e-11 1.328e-11 -10.863 -10.877 -0.014 -3.87 + H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.02 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -120.413 -120.413 0.000 35.54 +C(4) 1.396e+00 + CO2 1.330e+00 1.330e+00 0.124 0.124 0.000 34.40 + (CO2)2 3.246e-02 3.247e-02 -1.489 -1.489 0.000 68.81 + HCO3- 8.133e-04 7.879e-04 -3.090 -3.104 -0.014 24.74 + CO3-2 5.747e-11 5.061e-11 -10.241 -10.296 -0.055 -4.70 +H(0) 7.801e-40 + H2 3.900e-40 3.901e-40 -39.409 -39.409 0.000 28.58 +O(0) 4.567e-14 + O2 2.283e-14 2.284e-14 -13.641 -13.641 0.000 30.31 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 65 atm) + + CH4(g) -117.57 -120.41 -2.84 CH4 + CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.1 atm, phi 0.657 + H2(g) -36.28 -39.41 -3.13 H2 + H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.306 + O2(g) -10.71 -13.64 -2.93 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 12. + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 65.17 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 1.04e-01 liters/mole + P * Vm / RT: 0.27680 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.81 6.506e+01 0.657 8.605e+00 9.606e+00 1.001e+00 +H2O(g) -0.94 1.145e-01 0.281 1.390e-02 1.691e-02 3.018e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.394e+00 1.394e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.103 Charge balance + pe = 15.030 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 317 + Density (g/cm³) = 1.01273 + Volume (L) = 1.04769 + Activity of water = 0.977 + Ionic strength (mol/kgw) = 8.129e-04 + Mass of water (kg) = 9.997e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.394e+00 + Temperature (°C) = 25.00 + Pressure (atm) = 65.17 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 46 + Total H = 1.109786e+02 + Total O = 5.827670e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 8.129e-04 7.883e-04 -3.090 -3.103 -0.013 0.00 + OH- 1.372e-11 1.328e-11 -10.863 -10.877 -0.014 -3.87 + H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.02 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -120.573 -120.573 0.000 35.54 +C(4) 1.394e+00 + CO2 1.329e+00 1.329e+00 0.123 0.123 0.000 34.40 + (CO2)2 3.240e-02 3.241e-02 -1.489 -1.489 0.000 68.81 + HCO3- 8.129e-04 7.875e-04 -3.090 -3.104 -0.014 24.74 + CO3-2 5.747e-11 5.061e-11 -10.241 -10.296 -0.055 -4.70 +H(0) 7.117e-40 + H2 3.558e-40 3.559e-40 -39.449 -39.449 0.000 28.58 +O(0) 5.487e-14 + O2 2.743e-14 2.744e-14 -13.562 -13.562 0.000 30.31 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 65 atm) + + CH4(g) -117.73 -120.57 -2.84 CH4 + CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.1 atm, phi 0.657 + H2(g) -36.32 -39.45 -3.13 H2 + H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.281 + O2(g) -10.63 -13.56 -2.93 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 13. + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 65.15 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 9.41e-02 liters/mole + P * Vm / RT: 0.25055 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.81 6.503e+01 0.656 9.606e+00 1.061e+01 1.002e+00 +H2O(g) -0.90 1.248e-01 0.258 1.691e-02 2.036e-02 3.449e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.392e+00 1.392e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.104 Charge balance + pe = 15.015 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 317 + Density (g/cm³) = 1.01271 + Volume (L) = 1.04756 + Activity of water = 0.977 + Ionic strength (mol/kgw) = 8.124e-04 + Mass of water (kg) = 9.996e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.392e+00 + Temperature (°C) = 25.00 + Pressure (atm) = 65.15 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 46 + Total H = 1.109717e+02 + Total O = 5.826897e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 8.124e-04 7.877e-04 -3.090 -3.104 -0.013 0.00 + OH- 1.373e-11 1.329e-11 -10.862 -10.876 -0.014 -3.87 + H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.02 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -120.462 -120.461 0.000 35.54 +C(4) 1.392e+00 + CO2 1.327e+00 1.327e+00 0.123 0.123 0.000 34.40 + (CO2)2 3.231e-02 3.232e-02 -1.491 -1.491 0.000 68.81 + HCO3- 8.124e-04 7.870e-04 -3.090 -3.104 -0.014 24.74 + CO3-2 5.747e-11 5.061e-11 -10.241 -10.296 -0.055 -4.70 +H(0) 7.590e-40 + H2 3.795e-40 3.796e-40 -39.421 -39.421 0.000 28.58 +O(0) 4.824e-14 + O2 2.412e-14 2.413e-14 -13.618 -13.618 0.000 30.31 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 65 atm) + + CH4(g) -117.62 -120.46 -2.84 CH4 + CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.0 atm, phi 0.656 + H2(g) -36.29 -39.42 -3.13 H2 + H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.258 + O2(g) -10.69 -13.62 -2.93 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 14. + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 65.14 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 8.59e-02 liters/mole + P * Vm / RT: 0.22881 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.81 6.500e+01 0.655 1.061e+01 1.161e+01 1.002e+00 +H2O(g) -0.87 1.359e-01 0.237 2.036e-02 2.428e-02 3.919e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.390e+00 1.389e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.104 Charge balance + pe = 15.017 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 317 + Density (g/cm³) = 1.01269 + Volume (L) = 1.04740 + Activity of water = 0.977 + Ionic strength (mol/kgw) = 8.117e-04 + Mass of water (kg) = 9.995e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.390e+00 + Temperature (°C) = 25.00 + Pressure (atm) = 65.14 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 45 + Total H = 1.109639e+02 + Total O = 5.826007e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 8.117e-04 7.871e-04 -3.091 -3.104 -0.013 0.00 + OH- 1.374e-11 1.330e-11 -10.862 -10.876 -0.014 -3.87 + H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.02 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -120.480 -120.480 0.000 35.54 +C(4) 1.390e+00 + CO2 1.324e+00 1.325e+00 0.122 0.122 0.000 34.40 + (CO2)2 3.221e-02 3.221e-02 -1.492 -1.492 0.000 68.81 + HCO3- 8.117e-04 7.863e-04 -3.091 -3.104 -0.014 24.74 + CO3-2 5.746e-11 5.061e-11 -10.241 -10.296 -0.055 -4.70 +H(0) 7.512e-40 + H2 3.756e-40 3.757e-40 -39.425 -39.425 0.000 28.58 +O(0) 4.926e-14 + O2 2.463e-14 2.463e-14 -13.609 -13.608 0.000 30.31 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 65 atm) + + CH4(g) -117.64 -120.48 -2.84 CH4 + CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.0 atm, phi 0.655 + H2(g) -36.29 -39.43 -3.13 H2 + H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.237 + O2(g) -10.68 -13.61 -2.93 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 15. + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 65.12 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 7.91e-02 liters/mole + P * Vm / RT: 0.21053 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.81 6.497e+01 0.655 1.161e+01 1.261e+01 1.002e+00 +H2O(g) -0.83 1.479e-01 0.218 2.428e-02 2.871e-02 4.427e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.387e+00 1.387e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.104 Charge balance + pe = 15.005 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 317 + Density (g/cm³) = 1.01267 + Volume (L) = 1.04724 + Activity of water = 0.977 + Ionic strength (mol/kgw) = 8.110e-04 + Mass of water (kg) = 9.995e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 1.387e+00 + Temperature (°C) = 25.00 + Pressure (atm) = 65.12 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 48 + Total H = 1.109550e+02 + Total O = 5.825079e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 8.110e-04 7.865e-04 -3.091 -3.104 -0.013 0.00 + OH- 1.375e-11 1.332e-11 -10.862 -10.876 -0.014 -3.87 + H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.02 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -120.387 -120.387 0.000 35.54 +C(4) 1.387e+00 + CO2 1.322e+00 1.323e+00 0.121 0.121 0.000 34.40 + (CO2)2 3.210e-02 3.211e-02 -1.493 -1.493 0.000 68.81 + HCO3- 8.110e-04 7.857e-04 -3.091 -3.105 -0.014 24.74 + CO3-2 5.746e-11 5.061e-11 -10.241 -10.296 -0.055 -4.70 +H(0) 7.931e-40 + H2 3.965e-40 3.966e-40 -39.402 -39.402 0.000 28.58 +O(0) 4.420e-14 + O2 2.210e-14 2.210e-14 -13.656 -13.656 0.000 30.31 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 65 atm) + + CH4(g) -117.54 -120.39 -2.84 CH4 + CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.0 atm, phi 0.655 + H2(g) -36.27 -39.40 -3.13 H2 + H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.218 + O2(g) -10.73 -13.66 -2.93 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 16. + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 65.10 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 7.33e-02 liters/mole + P * Vm / RT: 0.19493 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.81 6.494e+01 0.654 1.261e+01 1.362e+01 1.002e+00 +H2O(g) -0.79 1.606e-01 0.200 2.871e-02 3.368e-02 4.970e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.386e+00 1.385e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.105 Charge balance + pe = 14.969 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 317 + Density (g/cm³) = 1.01265 + Volume (L) = 1.04709 + Activity of water = 0.977 + Ionic strength (mol/kgw) = 8.105e-04 + Mass of water (kg) = 9.994e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 1.386e+00 + Temperature (°C) = 25.00 + Pressure (atm) = 65.10 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 46 + Total H = 1.109451e+02 + Total O = 5.824194e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 8.105e-04 7.860e-04 -3.091 -3.105 -0.013 0.00 + OH- 1.376e-11 1.332e-11 -10.861 -10.875 -0.014 -3.87 + H2O 5.551e+01 9.770e-01 1.744 -0.010 0.000 18.02 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -120.101 -120.101 0.000 35.54 +C(4) 1.386e+00 + CO2 1.321e+00 1.321e+00 0.121 0.121 0.000 34.40 + (CO2)2 3.202e-02 3.203e-02 -1.495 -1.494 0.000 68.81 + HCO3- 8.105e-04 7.852e-04 -3.091 -3.105 -0.014 24.74 + CO3-2 5.746e-11 5.061e-11 -10.241 -10.296 -0.055 -4.70 +H(0) 9.354e-40 + H2 4.677e-40 4.678e-40 -39.330 -39.330 0.000 28.58 +O(0) 3.178e-14 + O2 1.589e-14 1.589e-14 -13.799 -13.799 0.000 30.31 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 65 atm) + + CH4(g) -117.26 -120.10 -2.84 CH4 + CO2(g) 1.63 0.12 -1.51 CO2 Pressure 64.9 atm, phi 0.654 + H2(g) -36.20 -39.33 -3.13 H2 + H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.200 + O2(g) -10.87 -13.80 -2.93 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 17. + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 65.07 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 6.82e-02 liters/mole + P * Vm / RT: 0.18148 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.81 6.490e+01 0.654 1.362e+01 1.462e+01 1.001e+00 +H2O(g) -0.76 1.742e-01 0.185 3.368e-02 3.922e-02 5.546e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.385e+00 1.384e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.105 Charge balance + pe = 14.928 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 316 + Density (g/cm³) = 1.01264 + Volume (L) = 1.04695 + Activity of water = 0.977 + Ionic strength (mol/kgw) = 8.103e-04 + Mass of water (kg) = 9.993e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 1.385e+00 + Temperature (°C) = 25.00 + Pressure (atm) = 65.07 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 32 + Total H = 1.109340e+02 + Total O = 5.823435e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 8.103e-04 7.857e-04 -3.091 -3.105 -0.013 0.00 + OH- 1.376e-11 1.333e-11 -10.861 -10.875 -0.014 -3.87 + H2O 5.551e+01 9.770e-01 1.744 -0.010 0.000 18.02 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -119.773 -119.773 0.000 35.54 +C(4) 1.385e+00 + CO2 1.320e+00 1.320e+00 0.121 0.121 0.000 34.40 + (CO2)2 3.198e-02 3.199e-02 -1.495 -1.495 0.000 68.81 + HCO3- 8.103e-04 7.850e-04 -3.091 -3.105 -0.014 24.74 + CO3-2 5.745e-11 5.061e-11 -10.241 -10.296 -0.055 -4.70 +H(0) 1.130e-39 + H2 5.648e-40 5.649e-40 -39.248 -39.248 0.000 28.58 +O(0) 2.180e-14 + O2 1.090e-14 1.090e-14 -13.963 -13.963 0.000 30.31 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 65 atm) + + CH4(g) -116.93 -119.77 -2.84 CH4 + CO2(g) 1.63 0.12 -1.51 CO2 Pressure 64.9 atm, phi 0.654 + H2(g) -36.11 -39.25 -3.13 H2 + H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.185 + O2(g) -11.04 -13.96 -2.93 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 18. + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 70.42 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 6.39e-02 liters/mole + P * Vm / RT: 0.18390 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.85 7.022e+01 0.613 1.462e+01 1.561e+01 9.902e-01 +H2O(g) -0.69 2.026e-01 0.159 3.922e-02 4.502e-02 5.801e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.395e+00 1.393e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.102 Charge balance + pe = 14.909 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 318 + Density (g/cm³) = 1.01297 + Volume (L) = 1.04694 + Activity of water = 0.977 + Ionic strength (mol/kgw) = 8.155e-04 + Mass of water (kg) = 9.992e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 1.395e+00 + Temperature (°C) = 25.00 + Pressure (atm) = 70.42 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 38 + Total H = 1.109224e+02 + Total O = 5.824807e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 8.155e-04 7.907e-04 -3.089 -3.102 -0.013 0.00 + OH- 1.374e-11 1.330e-11 -10.862 -10.876 -0.014 -3.86 + H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.01 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -119.601 -119.601 0.000 35.55 +C(4) 1.395e+00 + CO2 1.329e+00 1.329e+00 0.124 0.124 0.000 34.40 + (CO2)2 3.242e-02 3.243e-02 -1.489 -1.489 0.000 68.80 + HCO3- 8.155e-04 7.900e-04 -3.089 -3.102 -0.014 24.75 + CO3-2 5.784e-11 5.093e-11 -10.238 -10.293 -0.055 -4.65 +H(0) 1.240e-39 + H2 6.199e-40 6.200e-40 -39.208 -39.208 0.000 28.57 +O(0) 1.788e-14 + O2 8.941e-15 8.943e-15 -14.049 -14.049 0.000 30.30 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 70 atm) + + CH4(g) -116.76 -119.60 -2.85 CH4 + CO2(g) 1.63 0.12 -1.51 CO2 Pressure 70.2 atm, phi 0.613 + H2(g) -36.07 -39.21 -3.14 H2 + H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.159 + O2(g) -11.12 -14.05 -2.93 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 19. + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 80.19 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 6.01e-02 liters/mole + P * Vm / RT: 0.19694 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.90 7.994e+01 0.552 1.561e+01 1.659e+01 9.840e-01 +H2O(g) -0.61 2.464e-01 0.132 4.502e-02 5.114e-02 6.118e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.411e+00 1.409e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.097 Charge balance + pe = 14.943 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 322 + Density (g/cm³) = 1.01354 + Volume (L) = 1.04694 + Activity of water = 0.977 + Ionic strength (mol/kgw) = 8.245e-04 + Mass of water (kg) = 9.991e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 1.411e+00 + Temperature (°C) = 25.00 + Pressure (atm) = 80.19 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 44 + Total H = 1.109101e+02 + Total O = 5.827394e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 8.245e-04 7.994e-04 -3.084 -3.097 -0.013 0.00 + OH- 1.371e-11 1.327e-11 -10.863 -10.877 -0.014 -3.82 + H2O 5.551e+01 9.766e-01 1.744 -0.010 0.000 18.01 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -119.838 -119.838 0.000 35.56 +C(4) 1.411e+00 + CO2 1.344e+00 1.344e+00 0.128 0.128 0.000 34.40 + (CO2)2 3.314e-02 3.315e-02 -1.480 -1.480 0.000 68.79 + HCO3- 8.245e-04 7.986e-04 -3.084 -3.098 -0.014 24.76 + CO3-2 5.854e-11 5.151e-11 -10.233 -10.288 -0.056 -4.57 +H(0) 1.070e-39 + H2 5.352e-40 5.353e-40 -39.271 -39.271 0.000 28.57 +O(0) 2.349e-14 + O2 1.174e-14 1.175e-14 -13.930 -13.930 0.000 30.29 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 80 atm) + + CH4(g) -116.99 -119.84 -2.85 CH4 + CO2(g) 1.64 0.13 -1.52 CO2 Pressure 79.9 atm, phi 0.552 + H2(g) -36.13 -39.27 -3.14 H2 + H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.132 + O2(g) -11.00 -13.93 -2.93 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 20. + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 94.41 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 5.67e-02 liters/mole + P * Vm / RT: 0.21892 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.97 9.411e+01 0.485 1.659e+01 1.757e+01 9.794e-01 +H2O(g) -0.51 3.084e-01 0.107 5.114e-02 5.758e-02 6.433e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.432e+00 1.430e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.091 Charge balance + pe = 14.947 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 327 + Density (g/cm³) = 1.01434 + Volume (L) = 1.04689 + Activity of water = 0.976 + Ionic strength (mol/kgw) = 8.370e-04 + Mass of water (kg) = 9.989e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.432e+00 + Temperature (°C) = 25.00 + Pressure (atm) = 94.41 + Electrical balance (eq) = -1.215e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 50 + Total H = 1.108973e+02 + Total O = 5.830878e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 8.370e-04 8.113e-04 -3.077 -3.091 -0.014 0.00 + OH- 1.367e-11 1.323e-11 -10.864 -10.878 -0.014 -3.77 + H2O 5.551e+01 9.762e-01 1.744 -0.010 0.000 17.99 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -119.815 -119.815 0.000 35.58 +C(4) 1.432e+00 + CO2 1.363e+00 1.363e+00 0.134 0.134 0.000 34.39 + (CO2)2 3.408e-02 3.409e-02 -1.467 -1.467 0.000 68.78 + HCO3- 8.370e-04 8.105e-04 -3.077 -3.091 -0.014 24.77 + CO3-2 5.957e-11 5.238e-11 -10.225 -10.281 -0.056 -4.44 +H(0) 1.069e-39 + H2 5.343e-40 5.344e-40 -39.272 -39.272 0.000 28.56 +O(0) 2.286e-14 + O2 1.143e-14 1.143e-14 -13.942 -13.942 0.000 30.26 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 94 atm) + + CH4(g) -116.95 -119.82 -2.86 CH4 + CO2(g) 1.66 0.13 -1.53 CO2 Pressure 94.1 atm, phi 0.485 + H2(g) -36.12 -39.27 -3.15 H2 + H2O(g) -1.48 -0.01 1.47 H2O Pressure 0.3 atm, phi 0.107 + O2(g) -11.00 -13.94 -2.94 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 21. + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 114.16 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 5.37e-02 liters/mole + P * Vm / RT: 0.25075 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.06 1.138e+02 0.420 1.757e+01 1.854e+01 9.746e-01 +H2O(g) -0.40 3.942e-01 0.085 5.758e-02 6.425e-02 6.677e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.457e+00 1.455e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.082 Charge balance + pe = 14.973 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 333 + Density (g/cm³) = 1.01543 + Volume (L) = 1.04675 + Activity of water = 0.976 + Ionic strength (mol/kgw) = 8.535e-04 + Mass of water (kg) = 9.988e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.457e+00 + Temperature (°C) = 25.00 + Pressure (atm) = 114.16 + Electrical balance (eq) = -1.215e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 62 + Total H = 1.108839e+02 + Total O = 5.835282e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 8.535e-04 8.271e-04 -3.069 -3.082 -0.014 0.00 + OH- 1.364e-11 1.320e-11 -10.865 -10.879 -0.014 -3.70 + H2O 5.551e+01 9.758e-01 1.744 -0.011 0.000 17.98 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -119.963 -119.962 0.000 35.61 +C(4) 1.457e+00 + CO2 1.386e+00 1.386e+00 0.142 0.142 0.000 34.38 + (CO2)2 3.526e-02 3.526e-02 -1.453 -1.453 0.000 68.76 + HCO3- 8.535e-04 8.262e-04 -3.069 -3.083 -0.014 24.79 + CO3-2 6.101e-11 5.359e-11 -10.215 -10.271 -0.056 -4.27 +H(0) 9.623e-40 + H2 4.812e-40 4.813e-40 -39.318 -39.318 0.000 28.55 +O(0) 2.702e-14 + O2 1.351e-14 1.351e-14 -13.869 -13.869 0.000 30.24 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 114 atm) + + CH4(g) -117.09 -119.96 -2.87 CH4 + CO2(g) 1.68 0.14 -1.54 CO2 Pressure 113.8 atm, phi 0.420 + H2(g) -36.16 -39.32 -3.16 H2 + H2O(g) -1.48 -0.01 1.47 H2O Pressure 0.4 atm, phi 0.085 + O2(g) -10.92 -13.87 -2.95 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 22. + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 140.69 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 5.11e-02 liters/mole + P * Vm / RT: 0.29361 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.15 1.402e+02 0.361 1.854e+01 1.951e+01 9.699e-01 +H2O(g) -0.29 5.106e-01 0.066 6.425e-02 7.108e-02 6.829e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.487e+00 1.486e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.072 Charge balance + pe = 14.984 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 342 + Density (g/cm³) = 1.01684 + Volume (L) = 1.04647 + Activity of water = 0.975 + Ionic strength (mol/kgw) = 8.748e-04 + Mass of water (kg) = 9.987e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.487e+00 + Temperature (°C) = 25.00 + Pressure (atm) = 140.69 + Electrical balance (eq) = -1.214e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 75 + Total H = 1.108703e+02 + Total O = 5.840622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 8.748e-04 8.475e-04 -3.058 -3.072 -0.014 0.00 + OH- 1.362e-11 1.317e-11 -10.866 -10.880 -0.014 -3.61 + H2O 5.551e+01 9.753e-01 1.744 -0.011 0.000 17.96 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -119.975 -119.975 0.000 35.64 +C(4) 1.487e+00 + CO2 1.413e+00 1.414e+00 0.150 0.150 0.000 34.37 + (CO2)2 3.667e-02 3.668e-02 -1.436 -1.436 0.000 68.73 + HCO3- 8.748e-04 8.466e-04 -3.058 -3.072 -0.014 24.81 + CO3-2 6.297e-11 5.524e-11 -10.201 -10.258 -0.057 -4.04 +H(0) 9.311e-40 + H2 4.655e-40 4.656e-40 -39.332 -39.332 0.000 28.54 +O(0) 2.728e-14 + O2 1.364e-14 1.364e-14 -13.865 -13.865 0.000 30.20 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 141 atm) + + CH4(g) -117.08 -119.97 -2.89 CH4 + CO2(g) 1.70 0.15 -1.55 CO2 Pressure 140.2 atm, phi 0.361 + H2(g) -36.16 -39.33 -3.17 H2 + H2O(g) -1.47 -0.01 1.46 H2O Pressure 0.5 atm, phi 0.066 + O2(g) -10.90 -13.87 -2.97 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 23. + +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 175.51 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 4.86e-02 liters/mole + P * Vm / RT: 0.34895 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.24 1.748e+02 0.310 1.951e+01 2.048e+01 9.651e-01 +H2O(g) -0.18 6.655e-01 0.052 7.108e-02 7.795e-02 6.869e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.523e+00 1.520e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.059 Charge balance + pe = 16.042 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 353 + Density (g/cm³) = 1.01865 + Volume (L) = 1.04600 + Activity of water = 0.975 + Ionic strength (mol/kgw) = 9.019e-04 + Mass of water (kg) = 9.986e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.523e+00 + Temperature (°C) = 25.00 + Pressure (atm) = 175.51 + Electrical balance (eq) = -1.214e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 10 + Total H = 1.108565e+02 + Total O = 5.846909e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 9.019e-04 8.734e-04 -3.045 -3.059 -0.014 0.00 + OH- 1.361e-11 1.316e-11 -10.866 -10.881 -0.015 -3.49 + H2O 5.551e+01 9.748e-01 1.744 -0.011 0.000 17.93 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -128.346 -128.346 0.000 35.68 +C(4) 1.523e+00 + CO2 1.445e+00 1.445e+00 0.160 0.160 0.000 34.35 + (CO2)2 3.833e-02 3.834e-02 -1.416 -1.416 0.000 68.70 + HCO3- 9.019e-04 8.725e-04 -3.045 -3.059 -0.014 24.84 + CO3-2 6.560e-11 5.744e-11 -10.183 -10.241 -0.058 -3.74 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -41.439 -41.439 0.000 28.53 +O(0) 4.150e-10 + O2 2.075e-10 2.075e-10 -9.683 -9.683 0.000 30.15 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 176 atm) + + CH4(g) -125.43 -128.35 -2.91 CH4 + CO2(g) 1.73 0.16 -1.57 CO2 Pressure 174.8 atm, phi 0.310 + H2(g) -38.25 -41.44 -3.19 H2 + H2O(g) -1.46 -0.01 1.45 H2O Pressure 0.7 atm, phi 0.052 + O2(g) -6.70 -9.68 -2.99 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 24. + +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 220.38 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 4.65e-02 liters/mole + P * Vm / RT: 0.41878 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.34 2.197e+02 0.270 2.048e+01 2.144e+01 9.591e-01 +H2O(g) -0.14 7.217e-01 0.050 7.795e-02 7.044e-02 -7.514e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.563e+00 1.561e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.043 Charge balance + pe = 16.057 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 366 + Density (g/cm³) = 1.02094 + Volume (L) = 1.04556 + Activity of water = 0.974 + Ionic strength (mol/kgw) = 9.364e-04 + Mass of water (kg) = 9.987e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.563e+00 + Temperature (°C) = 25.00 + Pressure (atm) = 220.38 + Electrical balance (eq) = -1.214e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 17 + Total H = 1.108716e+02 + Total O = 5.855845e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 9.364e-04 9.063e-04 -3.029 -3.043 -0.014 0.00 + OH- 1.362e-11 1.316e-11 -10.866 -10.881 -0.015 -3.34 + H2O 5.551e+01 9.741e-01 1.744 -0.011 0.000 17.89 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -128.356 -128.356 0.000 35.73 +C(4) 1.563e+00 + CO2 1.482e+00 1.482e+00 0.171 0.171 0.000 34.33 + (CO2)2 4.031e-02 4.032e-02 -1.395 -1.394 0.000 68.66 + HCO3- 9.364e-04 9.053e-04 -3.029 -3.043 -0.015 24.88 + CO3-2 6.907e-11 6.035e-11 -10.161 -10.219 -0.059 -3.37 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -41.460 -41.460 0.000 28.51 +O(0) 4.149e-10 + O2 2.075e-10 2.075e-10 -9.683 -9.683 0.000 30.09 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 220 atm) + + CH4(g) -125.42 -128.36 -2.94 CH4 + CO2(g) 1.77 0.17 -1.60 CO2 Pressure 219.7 atm, phi 0.270 + H2(g) -38.25 -41.46 -3.21 H2 + H2O(g) -1.44 -0.01 1.43 H2O Pressure 0.7 atm, phi 0.050 + O2(g) -6.67 -9.68 -3.01 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 25. + +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 277.37 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 4.45e-02 liters/mole + P * Vm / RT: 0.50490 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.44 2.766e+02 0.238 2.144e+01 2.239e+01 9.546e-01 +H2O(g) -0.12 7.515e-01 0.050 7.044e-02 6.083e-02 -9.604e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.609e+00 1.607e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.023 Charge balance + pe = 16.075 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 383 + Density (g/cm³) = 1.02375 + Volume (L) = 1.04480 + Activity of water = 0.973 + Ionic strength (mol/kgw) = 9.794e-04 + Mass of water (kg) = 9.989e-01 + Total alkalinity (eq/kg) = 1.215e-09 + Total CO2 (mol/kg) = 1.609e+00 + Temperature (°C) = 25.00 + Pressure (atm) = 277.37 + Electrical balance (eq) = -1.214e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 19 + Total H = 1.108908e+02 + Total O = 5.865883e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 9.794e-04 9.474e-04 -3.009 -3.023 -0.014 0.00 + OH- 1.365e-11 1.318e-11 -10.865 -10.880 -0.015 -3.15 + H2O 5.551e+01 9.734e-01 1.744 -0.012 0.000 17.85 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -128.371 -128.371 0.000 35.80 +C(4) 1.609e+00 + CO2 1.522e+00 1.523e+00 0.183 0.183 0.000 34.30 + (CO2)2 4.255e-02 4.256e-02 -1.371 -1.371 0.000 68.61 + HCO3- 9.794e-04 9.463e-04 -3.009 -3.024 -0.015 24.93 + CO3-2 7.361e-11 6.415e-11 -10.133 -10.193 -0.060 -2.91 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -41.486 -41.486 0.000 28.48 +O(0) 4.148e-10 + O2 2.074e-10 2.075e-10 -9.683 -9.683 0.000 30.02 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 277 atm) + + CH4(g) -125.39 -128.37 -2.98 CH4 + CO2(g) 1.82 0.18 -1.64 CO2 Pressure 276.6 atm, phi 0.238 + H2(g) -38.25 -41.49 -3.24 H2 + H2O(g) -1.43 -0.01 1.42 H2O Pressure 0.8 atm, phi 0.050 + O2(g) -6.64 -9.68 -3.04 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 26. + +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 349.34 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 4.27e-02 liters/mole + P * Vm / RT: 0.61027 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.54 3.486e+02 0.215 2.239e+01 2.334e+01 9.508e-01 +H2O(g) -0.10 7.907e-01 0.050 6.083e-02 5.296e-02 -7.875e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.658e+00 1.656e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.001 Charge balance + pe = 16.096 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 404 + Density (g/cm³) = 1.02719 + Volume (L) = 1.04355 + Activity of water = 0.973 + Ionic strength (mol/kgw) = 1.033e-03 + Mass of water (kg) = 9.990e-01 + Total alkalinity (eq/kg) = 1.215e-09 + Total CO2 (mol/kg) = 1.658e+00 + Temperature (°C) = 25.00 + Pressure (atm) = 349.34 + Electrical balance (eq) = -1.213e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 21 + Total H = 1.109065e+02 + Total O = 5.876506e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.033e-03 9.988e-04 -2.986 -3.001 -0.015 0.00 + OH- 1.372e-11 1.324e-11 -10.863 -10.878 -0.016 -2.93 + H2O 5.551e+01 9.726e-01 1.744 -0.012 0.000 17.80 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -128.393 -128.393 0.000 35.87 +C(4) 1.658e+00 + CO2 1.566e+00 1.567e+00 0.195 0.195 0.000 34.27 + (CO2)2 4.505e-02 4.506e-02 -1.346 -1.346 0.000 68.54 + HCO3- 1.033e-03 9.976e-04 -2.986 -3.001 -0.015 25.00 + CO3-2 7.956e-11 6.913e-11 -10.099 -10.160 -0.061 -2.35 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -41.519 -41.519 0.000 28.46 +O(0) 4.148e-10 + O2 2.074e-10 2.074e-10 -9.683 -9.683 0.000 29.93 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 349 atm) + + CH4(g) -125.37 -128.39 -3.02 CH4 + CO2(g) 1.88 0.20 -1.68 CO2 Pressure 348.6 atm, phi 0.215 + H2(g) -38.24 -41.52 -3.28 H2 + H2O(g) -1.40 -0.01 1.39 H2O Pressure 0.8 atm, phi 0.050 + O2(g) -6.61 -9.68 -3.08 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 27. + +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 439.98 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 4.11e-02 liters/mole + P * Vm / RT: 0.73890 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.64 4.391e+02 0.200 2.334e+01 2.429e+01 9.475e-01 +H2O(g) -0.07 8.428e-01 0.050 5.296e-02 4.662e-02 -6.335e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.710e+00 1.708e+00 + +----------------------------Description of solution---------------------------- + + pH = 2.973 Charge balance + pe = 16.121 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 431 + Density (g/cm³) = 1.03139 + Volume (L) = 1.04165 + Activity of water = 0.972 + Ionic strength (mol/kgw) = 1.101e-03 + Mass of water (kg) = 9.991e-01 + Total alkalinity (eq/kg) = 1.214e-09 + Total CO2 (mol/kg) = 1.710e+00 + Temperature (°C) = 25.00 + Pressure (atm) = 439.98 + Electrical balance (eq) = -1.213e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 23 + Total H = 1.109192e+02 + Total O = 5.887637e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.101e-03 1.064e-03 -2.958 -2.973 -0.015 0.00 + OH- 1.383e-11 1.333e-11 -10.859 -10.875 -0.016 -2.66 + H2O 5.551e+01 9.717e-01 1.744 -0.012 0.000 17.73 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -128.423 -128.423 0.000 35.96 +C(4) 1.710e+00 + CO2 1.613e+00 1.614e+00 0.208 0.208 0.000 34.23 + (CO2)2 4.778e-02 4.779e-02 -1.321 -1.321 0.000 68.46 + HCO3- 1.101e-03 1.062e-03 -2.958 -2.974 -0.016 25.07 + CO3-2 8.742e-11 7.568e-11 -10.058 -10.121 -0.063 -1.67 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -41.561 -41.560 0.000 28.42 +O(0) 4.147e-10 + O2 2.074e-10 2.074e-10 -9.683 -9.683 0.000 29.83 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 440 atm) + + CH4(g) -125.34 -128.42 -3.08 CH4 + CO2(g) 1.94 0.21 -1.73 CO2 Pressure 439.1 atm, phi 0.200 + H2(g) -38.24 -41.56 -3.32 H2 + H2O(g) -1.38 -0.01 1.36 H2O Pressure 0.8 atm, phi 0.050 + O2(g) -6.56 -9.68 -3.12 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 28. + +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 554.19 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 3.96e-02 liters/mole + P * Vm / RT: 0.89608 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.74 5.533e+02 0.191 2.429e+01 2.524e+01 9.450e-01 +H2O(g) -0.04 9.130e-01 0.050 4.662e-02 4.165e-02 -4.977e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.765e+00 1.763e+00 + +----------------------------Description of solution---------------------------- + + pH = 2.941 Charge balance + pe = 16.151 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 464 + Density (g/cm³) = 1.03647 + Volume (L) = 1.03897 + Activity of water = 0.971 + Ionic strength (mol/kgw) = 1.188e-03 + Mass of water (kg) = 9.992e-01 + Total alkalinity (eq/kg) = 1.214e-09 + Total CO2 (mol/kg) = 1.765e+00 + Temperature (°C) = 25.00 + Pressure (atm) = 554.19 + Electrical balance (eq) = -1.213e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 27 + Total H = 1.109291e+02 + Total O = 5.899133e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.188e-03 1.146e-03 -2.925 -2.941 -0.016 0.00 + OH- 1.399e-11 1.347e-11 -10.854 -10.871 -0.016 -2.34 + H2O 5.551e+01 9.708e-01 1.744 -0.013 0.000 17.65 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -128.464 -128.464 0.000 36.06 +C(4) 1.765e+00 + CO2 1.662e+00 1.663e+00 0.221 0.221 0.000 34.18 + (CO2)2 5.072e-02 5.074e-02 -1.295 -1.295 0.000 68.36 + HCO3- 1.188e-03 1.145e-03 -2.925 -2.941 -0.016 25.16 + CO3-2 9.788e-11 8.435e-11 -10.009 -10.074 -0.065 -0.86 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -41.613 -41.613 0.000 28.38 +O(0) 4.147e-10 + O2 2.073e-10 2.074e-10 -9.683 -9.683 0.000 29.70 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 554 atm) + + CH4(g) -125.31 -128.46 -3.16 CH4 + CO2(g) 2.02 0.22 -1.80 CO2 Pressure 553.3 atm, phi 0.191 + H2(g) -38.23 -41.61 -3.38 H2 + H2O(g) -1.34 -0.01 1.33 H2O Pressure 0.9 atm, phi 0.050 + O2(g) -6.50 -9.68 -3.18 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + + USE solution 1 + USE gas_phase 1 + USE reaction 1 + REACTION_TEMPERATURE 2 + 50 + USER_GRAPH 2 + -headings 50C + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass), +but is not in solution or other phases. +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 0.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 0.12 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 2.18e+02 liters/mole + P * Vm / RT: 0.99847 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) -99.99 0.000e+00 0.191 0.000e+00 0.000e+00 0.000e+00 +H2O(g) -0.92 1.216e-01 0.998 0.000e+00 4.591e-03 4.591e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Pure water + +----------------------------Description of solution---------------------------- + + pH = 6.632 Charge balance + pe = 9.262 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 0 + Density (g/cm³) = 0.98799 + Volume (L) = 1.01207 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 2.341e-07 + Mass of water (kg) = 9.999e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 50.00 + Pressure (atm) = 0.12 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.26 + Iterations = 15 + Total H = 1.110033e+02 + Total O = 5.550163e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 2.347e-07 2.346e-07 -6.629 -6.630 -0.000 -3.83 + H+ 2.335e-07 2.334e-07 -6.632 -6.632 -0.000 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.23 +H(0) 1.838e-35 + H2 9.189e-36 9.189e-36 -35.037 -35.037 0.000 28.59 +O(0) 2.744e-15 + O2 1.372e-15 1.372e-15 -14.863 -14.863 0.000 31.93 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(323 K, 0 atm) + + H2(g) -31.90 -35.04 -3.14 H2 + H2O(g) -0.92 -0.00 0.92 H2O Pressure 0.1 atm, phi 0.998 + O2(g) -11.83 -14.86 -3.03 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 2. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 17.11 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 1.43e+00 liters/mole + P * Vm / RT: 0.92337 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.23 1.697e+01 0.928 0.000e+00 6.931e-01 6.931e-01 +H2O(g) -0.85 1.400e-01 0.872 4.591e-03 5.717e-03 1.126e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 3.070e-01 3.069e-01 + +----------------------------Description of solution---------------------------- + + pH = 3.402 Charge balance + pe = 12.493 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 217 + Density (g/cm³) = 0.99137 + Volume (L) = 1.02222 + Activity of water = 0.995 + Ionic strength (mol/kgw) = 4.059e-04 + Mass of water (kg) = 9.999e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 3.070e-01 + Temperature (°C) = 50.00 + Pressure (atm) = 17.11 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 34 + Total H = 1.110010e+02 + Total O = 5.611439e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 4.059e-04 3.965e-04 -3.392 -3.402 -0.010 0.00 + OH- 1.426e-10 1.392e-10 -9.846 -9.856 -0.011 -3.83 + H2O 5.551e+01 9.948e-01 1.744 -0.002 0.000 18.22 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -106.537 -106.537 0.000 37.34 +C(4) 3.070e-01 + CO2 2.998e-01 2.998e-01 -0.523 -0.523 0.000 35.64 + (CO2)2 3.375e-03 3.375e-03 -2.472 -2.472 0.000 71.28 + HCO3- 4.059e-04 3.963e-04 -3.392 -3.402 -0.010 25.71 + CO3-2 7.500e-11 6.816e-11 -10.125 -10.166 -0.042 -5.20 +H(0) 1.795e-35 + H2 8.977e-36 8.978e-36 -35.047 -35.047 0.000 28.58 +O(0) 2.755e-15 + O2 1.378e-15 1.378e-15 -14.861 -14.861 0.000 31.89 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(323 K, 17 atm) + + CH4(g) -103.57 -106.54 -2.97 CH4 + CO2(g) 1.20 -0.52 -1.72 CO2 Pressure 17.0 atm, phi 0.928 + H2(g) -31.90 -35.05 -3.14 H2 + H2O(g) -0.91 -0.00 0.91 H2O Pressure 0.1 atm, phi 0.872 + O2(g) -11.82 -14.86 -3.04 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 3. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 32.84 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 6.85e-01 liters/mole + P * Vm / RT: 0.84849 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.51 3.268e+01 0.864 6.931e-01 1.452e+00 7.592e-01 +H2O(g) -0.79 1.615e-01 0.761 5.717e-03 7.178e-03 1.461e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.478e-01 5.477e-01 + +----------------------------Description of solution---------------------------- + + pH = 3.277 Charge balance + pe = 12.744 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 290 + Density (g/cm³) = 0.99409 + Volume (L) = 1.03007 + Activity of water = 0.991 + Ionic strength (mol/kgw) = 5.432e-04 + Mass of water (kg) = 9.999e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 5.478e-01 + Temperature (°C) = 50.00 + Pressure (atm) = 32.84 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 28 + Total H = 1.109981e+02 + Total O = 5.659453e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 5.432e-04 5.288e-04 -3.265 -3.277 -0.012 0.00 + OH- 1.083e-10 1.053e-10 -9.965 -9.978 -0.012 -3.84 + H2O 5.551e+01 9.909e-01 1.744 -0.004 0.000 18.21 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -107.306 -107.306 0.000 37.35 +C(4) 5.478e-01 + CO2 5.265e-01 5.265e-01 -0.279 -0.279 0.000 35.62 + (CO2)2 1.041e-02 1.041e-02 -1.983 -1.983 0.000 71.25 + HCO3- 5.432e-04 5.284e-04 -3.265 -3.277 -0.012 25.73 + CO3-2 7.746e-11 6.940e-11 -10.111 -10.159 -0.048 -5.04 +H(0) 9.886e-36 + H2 4.943e-36 4.944e-36 -35.306 -35.306 0.000 28.57 +O(0) 8.738e-15 + O2 4.369e-15 4.369e-15 -14.360 -14.360 0.000 31.85 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(323 K, 33 atm) + + CH4(g) -104.33 -107.31 -2.98 CH4 + CO2(g) 1.45 -0.28 -1.73 CO2 Pressure 32.7 atm, phi 0.864 + H2(g) -32.15 -35.31 -3.15 H2 + H2O(g) -0.91 -0.00 0.91 H2O Pressure 0.2 atm, phi 0.761 + O2(g) -11.31 -14.36 -3.05 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 4. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 46.93 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 4.38e-01 liters/mole + P * Vm / RT: 0.77604 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.67 4.675e+01 0.809 1.452e+00 2.272e+00 8.193e-01 +H2O(g) -0.73 1.861e-01 0.665 7.178e-03 9.044e-03 1.866e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 7.286e-01 7.284e-01 + +----------------------------Description of solution---------------------------- + + pH = 3.215 Charge balance + pe = 12.881 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 335 + Density (g/cm³) = 0.99620 + Volume (L) = 1.03583 + Activity of water = 0.988 + Ionic strength (mol/kgw) = 6.276e-04 + Mass of water (kg) = 9.998e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 7.286e-01 + Temperature (°C) = 50.00 + Pressure (atm) = 46.93 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 26 + Total H = 1.109943e+02 + Total O = 5.695404e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 6.276e-04 6.099e-04 -3.202 -3.215 -0.012 0.00 + OH- 9.491e-11 9.211e-11 -10.023 -10.036 -0.013 -3.86 + H2O 5.551e+01 9.879e-01 1.744 -0.005 0.000 18.20 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -107.795 -107.795 0.000 37.36 +C(4) 7.286e-01 + CO2 6.920e-01 6.921e-01 -0.160 -0.160 0.000 35.61 + (CO2)2 1.798e-02 1.798e-02 -1.745 -1.745 0.000 71.22 + HCO3- 6.276e-04 6.094e-04 -3.202 -3.215 -0.013 25.75 + CO3-2 7.933e-11 7.052e-11 -10.101 -10.152 -0.051 -4.90 +H(0) 6.890e-36 + H2 3.445e-36 3.445e-36 -35.463 -35.463 0.000 28.57 +O(0) 1.739e-14 + O2 8.695e-15 8.696e-15 -14.061 -14.061 0.000 31.82 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(323 K, 47 atm) + + CH4(g) -104.81 -107.79 -2.99 CH4 + CO2(g) 1.58 -0.16 -1.74 CO2 Pressure 46.7 atm, phi 0.809 + H2(g) -32.30 -35.46 -3.16 H2 + H2O(g) -0.91 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.665 + O2(g) -11.01 -14.06 -3.05 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 5. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 59.15 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 3.17e-01 liters/mole + P * Vm / RT: 0.70756 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.77 5.894e+01 0.763 2.272e+00 3.141e+00 8.697e-01 +H2O(g) -0.67 2.136e-01 0.583 9.044e-03 1.139e-02 2.342e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 8.589e-01 8.587e-01 + +----------------------------Description of solution---------------------------- + + pH = 3.178 Charge balance + pe = 12.906 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 364 + Density (g/cm³) = 0.99780 + Volume (L) = 1.03988 + Activity of water = 0.986 + Ionic strength (mol/kgw) = 6.831e-04 + Mass of water (kg) = 9.998e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 8.589e-01 + Temperature (°C) = 50.00 + Pressure (atm) = 59.15 + Electrical balance (eq) = -1.215e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 21 + Total H = 1.109897e+02 + Total O = 5.721227e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 6.831e-04 6.631e-04 -3.166 -3.178 -0.013 0.00 + OH- 8.811e-11 8.541e-11 -10.055 -10.068 -0.014 -3.87 + H2O 5.551e+01 9.858e-01 1.744 -0.006 0.000 18.19 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -107.645 -107.645 0.000 37.37 +C(4) 8.589e-01 + CO2 8.091e-01 8.092e-01 -0.092 -0.092 0.000 35.60 + (CO2)2 2.458e-02 2.458e-02 -1.609 -1.609 0.000 71.19 + HCO3- 6.831e-04 6.625e-04 -3.166 -3.179 -0.013 25.77 + CO3-2 8.082e-11 7.150e-11 -10.092 -10.146 -0.053 -4.78 +H(0) 7.152e-36 + H2 3.576e-36 3.576e-36 -35.447 -35.447 0.000 28.56 +O(0) 1.569e-14 + O2 7.844e-15 7.845e-15 -14.105 -14.105 0.000 31.79 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(323 K, 59 atm) + + CH4(g) -104.65 -107.64 -2.99 CH4 + CO2(g) 1.65 -0.09 -1.74 CO2 Pressure 58.9 atm, phi 0.763 + H2(g) -32.28 -35.45 -3.16 H2 + H2O(g) -0.90 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.583 + O2(g) -11.05 -14.11 -3.06 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 6. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 69.44 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 2.46e-01 liters/mole + P * Vm / RT: 0.64427 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.84 6.920e+01 0.724 3.141e+00 4.050e+00 9.089e-01 +H2O(g) -0.61 2.437e-01 0.514 1.139e-02 1.427e-02 2.882e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 9.500e-01 9.498e-01 + +----------------------------Description of solution---------------------------- + + pH = 3.156 Charge balance + pe = 12.978 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 384 + Density (g/cm³) = 0.99898 + Volume (L) = 1.04260 + Activity of water = 0.984 + Ionic strength (mol/kgw) = 7.202e-04 + Mass of water (kg) = 9.997e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 9.500e-01 + Temperature (°C) = 50.00 + Pressure (atm) = 69.44 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 25 + Total H = 1.109839e+02 + Total O = 5.739150e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 7.202e-04 6.986e-04 -3.143 -3.156 -0.013 0.00 + OH- 8.429e-11 8.164e-11 -10.074 -10.088 -0.014 -3.88 + H2O 5.551e+01 9.843e-01 1.744 -0.007 0.000 18.18 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -108.000 -107.999 0.000 37.37 +C(4) 9.500e-01 + CO2 8.898e-01 8.900e-01 -0.051 -0.051 0.000 35.58 + (CO2)2 2.973e-02 2.974e-02 -1.527 -1.527 0.000 71.17 + HCO3- 7.202e-04 6.980e-04 -3.143 -3.156 -0.014 25.78 + CO3-2 8.201e-11 7.233e-11 -10.086 -10.141 -0.055 -4.68 +H(0) 5.648e-36 + H2 2.824e-36 2.824e-36 -35.549 -35.549 0.000 28.55 +O(0) 2.457e-14 + O2 1.229e-14 1.229e-14 -13.911 -13.910 0.000 31.77 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(323 K, 69 atm) + + CH4(g) -105.00 -108.00 -3.00 CH4 + CO2(g) 1.70 -0.05 -1.75 CO2 Pressure 69.2 atm, phi 0.724 + H2(g) -32.38 -35.55 -3.17 H2 + H2O(g) -0.90 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.514 + O2(g) -10.84 -13.91 -3.07 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 7. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 77.91 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 2.00e-01 liters/mole + P * Vm / RT: 0.58695 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.89 7.763e+01 0.693 4.050e+00 4.988e+00 9.376e-01 +H2O(g) -0.56 2.762e-01 0.456 1.427e-02 1.774e-02 3.477e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.013e+00 1.012e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.141 Charge balance + pe = 12.976 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 397 + Density (g/cm³) = 0.99985 + Volume (L) = 1.04438 + Activity of water = 0.983 + Ionic strength (mol/kgw) = 7.454e-04 + Mass of water (kg) = 9.997e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.013e+00 + Temperature (°C) = 50.00 + Pressure (atm) = 77.91 + Electrical balance (eq) = -1.215e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 28 + Total H = 1.109769e+02 + Total O = 5.751280e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 7.454e-04 7.227e-04 -3.128 -3.141 -0.013 0.00 + OH- 8.202e-11 7.940e-11 -10.086 -10.100 -0.014 -3.89 + H2O 5.551e+01 9.833e-01 1.744 -0.007 0.000 18.17 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -107.847 -107.847 0.000 37.38 +C(4) 1.013e+00 + CO2 9.447e-01 9.449e-01 -0.025 -0.025 0.000 35.58 + (CO2)2 3.351e-02 3.352e-02 -1.475 -1.475 0.000 71.15 + HCO3- 7.454e-04 7.220e-04 -3.128 -3.141 -0.014 25.80 + CO3-2 8.296e-11 7.302e-11 -10.081 -10.137 -0.055 -4.60 +H(0) 6.034e-36 + H2 3.017e-36 3.017e-36 -35.520 -35.520 0.000 28.55 +O(0) 2.113e-14 + O2 1.056e-14 1.057e-14 -13.976 -13.976 0.000 31.75 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(323 K, 78 atm) + + CH4(g) -104.84 -107.85 -3.01 CH4 + CO2(g) 1.73 -0.02 -1.76 CO2 Pressure 77.6 atm, phi 0.693 + H2(g) -32.35 -35.52 -3.17 H2 + H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.456 + O2(g) -10.91 -13.98 -3.07 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 8. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 84.81 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 1.68e-01 liters/mole + P * Vm / RT: 0.53598 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.93 8.450e+01 0.668 4.988e+00 5.945e+00 9.575e-01 +H2O(g) -0.51 3.107e-01 0.407 1.774e-02 2.186e-02 4.119e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.055e+00 1.055e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.131 Charge balance + pe = 13.030 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 406 + Density (g/cm³) = 1.00049 + Volume (L) = 1.04551 + Activity of water = 0.983 + Ionic strength (mol/kgw) = 7.627e-04 + Mass of water (kg) = 9.996e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.055e+00 + Temperature (°C) = 50.00 + Pressure (atm) = 84.81 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 31 + Total H = 1.109687e+02 + Total O = 5.759373e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 7.627e-04 7.392e-04 -3.118 -3.131 -0.014 0.00 + OH- 8.062e-11 7.802e-11 -10.094 -10.108 -0.014 -3.90 + H2O 5.551e+01 9.827e-01 1.744 -0.008 0.000 18.17 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -108.185 -108.185 0.000 37.38 +C(4) 1.055e+00 + CO2 9.819e-01 9.821e-01 -0.008 -0.008 0.000 35.57 + (CO2)2 3.620e-02 3.621e-02 -1.441 -1.441 0.000 71.14 + HCO3- 7.627e-04 7.385e-04 -3.118 -3.132 -0.014 25.81 + CO3-2 8.372e-11 7.359e-11 -10.077 -10.133 -0.056 -4.54 +H(0) 4.893e-36 + H2 2.446e-36 2.447e-36 -35.611 -35.611 0.000 28.55 +O(0) 3.166e-14 + O2 1.583e-14 1.583e-14 -13.801 -13.801 0.000 31.74 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(323 K, 85 atm) + + CH4(g) -105.17 -108.19 -3.01 CH4 + CO2(g) 1.75 -0.01 -1.76 CO2 Pressure 84.5 atm, phi 0.668 + H2(g) -32.44 -35.61 -3.18 H2 + H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.407 + O2(g) -10.73 -13.80 -3.07 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 9. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 90.49 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 1.44e-01 liters/mole + P * Vm / RT: 0.49151 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.95 9.014e+01 0.648 5.945e+00 6.916e+00 9.706e-01 +H2O(g) -0.46 3.475e-01 0.365 2.186e-02 2.666e-02 4.799e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.085e+00 1.084e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.124 Charge balance + pe = 12.995 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 412 + Density (g/cm³) = 1.00097 + Volume (L) = 1.04621 + Activity of water = 0.982 + Ionic strength (mol/kgw) = 7.749e-04 + Mass of water (kg) = 9.995e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.085e+00 + Temperature (°C) = 50.00 + Pressure (atm) = 90.49 + Electrical balance (eq) = -1.215e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 34 + Total H = 1.109591e+02 + Total O = 5.764778e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 7.749e-04 7.509e-04 -3.111 -3.124 -0.014 0.00 + OH- 7.973e-11 7.714e-11 -10.098 -10.113 -0.014 -3.90 + H2O 5.551e+01 9.822e-01 1.744 -0.008 0.000 18.16 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -107.839 -107.839 0.000 37.38 +C(4) 1.085e+00 + CO2 1.008e+00 1.008e+00 0.003 0.003 0.000 35.56 + (CO2)2 3.812e-02 3.813e-02 -1.419 -1.419 0.000 71.12 + HCO3- 7.749e-04 7.501e-04 -3.111 -3.125 -0.014 25.81 + CO3-2 8.433e-11 7.406e-11 -10.074 -10.130 -0.056 -4.49 +H(0) 5.908e-36 + H2 2.954e-36 2.955e-36 -35.530 -35.529 0.000 28.54 +O(0) 2.144e-14 + O2 1.072e-14 1.072e-14 -13.970 -13.970 0.000 31.72 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(323 K, 90 atm) + + CH4(g) -104.82 -107.84 -3.01 CH4 + CO2(g) 1.77 0.00 -1.76 CO2 Pressure 90.1 atm, phi 0.648 + H2(g) -32.35 -35.53 -3.18 H2 + H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.365 + O2(g) -10.89 -13.97 -3.08 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 10. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 95.32 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 1.26e-01 liters/mole + P * Vm / RT: 0.45350 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.98 9.494e+01 0.630 6.916e+00 7.895e+00 9.787e-01 +H2O(g) -0.41 3.869e-01 0.329 2.666e-02 3.217e-02 5.511e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.106e+00 1.105e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.119 Charge balance + pe = 12.995 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 417 + Density (g/cm³) = 1.00135 + Volume (L) = 1.04665 + Activity of water = 0.982 + Ionic strength (mol/kgw) = 7.839e-04 + Mass of water (kg) = 9.994e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.106e+00 + Temperature (°C) = 50.00 + Pressure (atm) = 95.32 + Electrical balance (eq) = -1.215e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 34 + Total H = 1.109481e+02 + Total O = 5.768479e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 7.839e-04 7.595e-04 -3.106 -3.119 -0.014 0.00 + OH- 7.912e-11 7.654e-11 -10.102 -10.116 -0.014 -3.91 + H2O 5.551e+01 9.819e-01 1.744 -0.008 0.000 18.16 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -107.799 -107.799 0.000 37.39 +C(4) 1.106e+00 + CO2 1.026e+00 1.026e+00 0.011 0.011 0.000 35.56 + (CO2)2 3.954e-02 3.955e-02 -1.403 -1.403 0.000 71.11 + HCO3- 7.839e-04 7.588e-04 -3.106 -3.120 -0.014 25.82 + CO3-2 8.484e-11 7.446e-11 -10.071 -10.128 -0.057 -4.44 +H(0) 5.997e-36 + H2 2.999e-36 2.999e-36 -35.523 -35.523 0.000 28.54 +O(0) 2.060e-14 + O2 1.030e-14 1.030e-14 -13.987 -13.987 0.000 31.71 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(323 K, 95 atm) + + CH4(g) -104.78 -107.80 -3.02 CH4 + CO2(g) 1.78 0.01 -1.77 CO2 Pressure 94.9 atm, phi 0.630 + H2(g) -32.34 -35.52 -3.18 H2 + H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.4 atm, phi 0.329 + O2(g) -10.91 -13.99 -3.08 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 11. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 99.75 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 1.12e-01 liters/mole + P * Vm / RT: 0.42188 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.00 9.932e+01 0.615 7.895e+00 8.878e+00 9.834e-01 +H2O(g) -0.37 4.298e-01 0.297 3.217e-02 3.842e-02 6.243e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.123e+00 1.122e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.115 Charge balance + pe = 13.061 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 421 + Density (g/cm³) = 1.00168 + Volume (L) = 1.04693 + Activity of water = 0.982 + Ionic strength (mol/kgw) = 7.913e-04 + Mass of water (kg) = 9.993e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.123e+00 + Temperature (°C) = 50.00 + Pressure (atm) = 99.75 + Electrical balance (eq) = -1.215e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 34 + Total H = 1.109356e+02 + Total O = 5.771172e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 7.913e-04 7.665e-04 -3.102 -3.115 -0.014 0.00 + OH- 7.868e-11 7.610e-11 -10.104 -10.119 -0.014 -3.91 + H2O 5.551e+01 9.816e-01 1.744 -0.008 0.000 18.16 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -108.294 -108.294 0.000 37.39 +C(4) 1.123e+00 + CO2 1.041e+00 1.041e+00 0.017 0.017 0.000 35.55 + (CO2)2 4.066e-02 4.067e-02 -1.391 -1.391 0.000 71.10 + HCO3- 7.913e-04 7.657e-04 -3.102 -3.116 -0.014 25.82 + CO3-2 8.531e-11 7.482e-11 -10.069 -10.126 -0.057 -4.40 +H(0) 4.478e-36 + H2 2.239e-36 2.240e-36 -35.650 -35.650 0.000 28.54 +O(0) 3.660e-14 + O2 1.830e-14 1.831e-14 -13.738 -13.737 0.000 31.70 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(323 K, 100 atm) + + CH4(g) -105.27 -108.29 -3.02 CH4 + CO2(g) 1.79 0.02 -1.77 CO2 Pressure 99.3 atm, phi 0.615 + H2(g) -32.47 -35.65 -3.18 H2 + H2O(g) -0.89 -0.01 0.89 H2O Pressure 0.4 atm, phi 0.297 + O2(g) -10.66 -13.74 -3.08 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 12. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 104.21 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 1.01e-01 liters/mole + P * Vm / RT: 0.39657 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.02 1.037e+02 0.599 8.878e+00 9.864e+00 9.856e-01 +H2O(g) -0.32 4.775e-01 0.268 3.842e-02 4.540e-02 6.988e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.137e+00 1.136e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.112 Charge balance + pe = 13.041 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 424 + Density (g/cm³) = 1.00199 + Volume (L) = 1.04711 + Activity of water = 0.981 + Ionic strength (mol/kgw) = 7.979e-04 + Mass of water (kg) = 9.992e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.137e+00 + Temperature (°C) = 50.00 + Pressure (atm) = 104.21 + Electrical balance (eq) = -1.215e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 34 + Total H = 1.109216e+02 + Total O = 5.773344e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 7.979e-04 7.728e-04 -3.098 -3.112 -0.014 0.00 + OH- 7.832e-11 7.574e-11 -10.106 -10.121 -0.015 -3.92 + H2O 5.551e+01 9.814e-01 1.744 -0.008 0.000 18.15 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -108.097 -108.097 0.000 37.39 +C(4) 1.137e+00 + CO2 1.053e+00 1.053e+00 0.022 0.023 0.000 35.55 + (CO2)2 4.165e-02 4.166e-02 -1.380 -1.380 0.000 71.09 + HCO3- 7.979e-04 7.720e-04 -3.098 -3.112 -0.014 25.83 + CO3-2 8.577e-11 7.519e-11 -10.067 -10.124 -0.057 -4.36 +H(0) 4.986e-36 + H2 2.493e-36 2.494e-36 -35.603 -35.603 0.000 28.54 +O(0) 2.925e-14 + O2 1.463e-14 1.463e-14 -13.835 -13.835 0.000 31.69 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(323 K, 104 atm) + + CH4(g) -105.07 -108.10 -3.02 CH4 + CO2(g) 1.79 0.02 -1.77 CO2 Pressure 103.7 atm, phi 0.599 + H2(g) -32.42 -35.60 -3.18 H2 + H2O(g) -0.89 -0.01 0.89 H2O Pressure 0.5 atm, phi 0.268 + O2(g) -10.75 -13.83 -3.08 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 13. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 109.16 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 9.17e-02 liters/mole + P * Vm / RT: 0.37755 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.04 1.086e+02 0.583 9.864e+00 1.085e+01 9.862e-01 +H2O(g) -0.27 5.320e-01 0.241 4.540e-02 5.314e-02 7.732e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.151e+00 1.150e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.108 Charge balance + pe = 13.007 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 428 + Density (g/cm³) = 1.00231 + Volume (L) = 1.04724 + Activity of water = 0.981 + Ionic strength (mol/kgw) = 8.045e-04 + Mass of water (kg) = 9.990e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.151e+00 + Temperature (°C) = 50.00 + Pressure (atm) = 109.16 + Electrical balance (eq) = -1.215e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 33 + Total H = 1.109062e+02 + Total O = 5.775335e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 8.045e-04 7.791e-04 -3.094 -3.108 -0.014 0.00 + OH- 7.800e-11 7.542e-11 -10.108 -10.123 -0.015 -3.92 + H2O 5.551e+01 9.811e-01 1.744 -0.008 0.000 18.15 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -107.799 -107.799 0.000 37.39 +C(4) 1.151e+00 + CO2 1.065e+00 1.065e+00 0.027 0.028 0.000 35.54 + (CO2)2 4.261e-02 4.262e-02 -1.371 -1.370 0.000 71.08 + HCO3- 8.045e-04 7.783e-04 -3.094 -3.109 -0.014 25.84 + CO3-2 8.629e-11 7.561e-11 -10.064 -10.121 -0.057 -4.32 +H(0) 5.880e-36 + H2 2.940e-36 2.941e-36 -35.532 -35.532 0.000 28.54 +O(0) 2.082e-14 + O2 1.041e-14 1.041e-14 -13.982 -13.982 0.000 31.68 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(323 K, 109 atm) + + CH4(g) -104.77 -107.80 -3.03 CH4 + CO2(g) 1.80 0.03 -1.77 CO2 Pressure 108.6 atm, phi 0.583 + H2(g) -32.34 -35.53 -3.19 H2 + H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.5 atm, phi 0.241 + O2(g) -10.90 -13.98 -3.09 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 14. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 115.11 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 8.41e-02 liters/mole + P * Vm / RT: 0.36486 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.06 1.145e+02 0.564 1.085e+01 1.184e+01 9.855e-01 +H2O(g) -0.22 5.960e-01 0.216 5.314e-02 6.160e-02 8.464e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.166e+00 1.165e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.105 Charge balance + pe = 13.018 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 432 + Density (g/cm³) = 1.00268 + Volume (L) = 1.04734 + Activity of water = 0.981 + Ionic strength (mol/kgw) = 8.117e-04 + Mass of water (kg) = 9.989e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 1.166e+00 + Temperature (°C) = 50.00 + Pressure (atm) = 115.11 + Electrical balance (eq) = -1.215e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 29 + Total H = 1.108892e+02 + Total O = 5.777384e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 8.117e-04 7.861e-04 -3.091 -3.105 -0.014 0.00 + OH- 7.768e-11 7.511e-11 -10.110 -10.124 -0.015 -3.93 + H2O 5.551e+01 9.809e-01 1.744 -0.008 0.000 18.14 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -107.852 -107.852 0.000 37.40 +C(4) 1.166e+00 + CO2 1.078e+00 1.078e+00 0.033 0.033 0.000 35.54 + (CO2)2 4.362e-02 4.363e-02 -1.360 -1.360 0.000 71.07 + HCO3- 8.117e-04 7.853e-04 -3.091 -3.105 -0.014 25.84 + CO3-2 8.690e-11 7.610e-11 -10.061 -10.119 -0.058 -4.26 +H(0) 5.663e-36 + H2 2.832e-36 2.832e-36 -35.548 -35.548 0.000 28.53 +O(0) 2.218e-14 + O2 1.109e-14 1.109e-14 -13.955 -13.955 0.000 31.67 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(323 K, 115 atm) + + CH4(g) -104.82 -107.85 -3.03 CH4 + CO2(g) 1.81 0.03 -1.78 CO2 Pressure 114.5 atm, phi 0.564 + H2(g) -32.36 -35.55 -3.19 H2 + H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.6 atm, phi 0.216 + O2(g) -10.87 -13.96 -3.09 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 15. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 122.58 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 7.76e-02 liters/mole + P * Vm / RT: 0.35861 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.09 1.219e+02 0.542 1.184e+01 1.282e+01 9.840e-01 +H2O(g) -0.17 6.730e-01 0.192 6.160e-02 7.077e-02 9.169e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.182e+00 1.181e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.100 Charge balance + pe = 13.012 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 436 + Density (g/cm³) = 1.00313 + Volume (L) = 1.04741 + Activity of water = 0.981 + Ionic strength (mol/kgw) = 8.201e-04 + Mass of water (kg) = 9.987e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 1.182e+00 + Temperature (°C) = 50.00 + Pressure (atm) = 122.58 + Electrical balance (eq) = -1.215e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 25 + Total H = 1.108709e+02 + Total O = 5.779664e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 8.201e-04 7.941e-04 -3.086 -3.100 -0.014 0.00 + OH- 7.737e-11 7.479e-11 -10.111 -10.126 -0.015 -3.93 + H2O 5.551e+01 9.807e-01 1.744 -0.008 0.000 18.14 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -107.766 -107.766 0.000 37.40 +C(4) 1.182e+00 + CO2 1.092e+00 1.092e+00 0.038 0.038 0.000 35.53 + (CO2)2 4.476e-02 4.477e-02 -1.349 -1.349 0.000 71.05 + HCO3- 8.201e-04 7.933e-04 -3.086 -3.101 -0.014 25.85 + CO3-2 8.767e-11 7.673e-11 -10.057 -10.115 -0.058 -4.20 +H(0) 5.898e-36 + H2 2.949e-36 2.950e-36 -35.530 -35.530 0.000 28.53 +O(0) 2.014e-14 + O2 1.007e-14 1.007e-14 -13.997 -13.997 0.000 31.65 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(323 K, 123 atm) + + CH4(g) -104.73 -107.77 -3.03 CH4 + CO2(g) 1.82 0.04 -1.78 CO2 Pressure 121.9 atm, phi 0.542 + H2(g) -32.34 -35.53 -3.19 H2 + H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.7 atm, phi 0.192 + O2(g) -10.90 -14.00 -3.09 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 16. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 132.16 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 7.20e-02 liters/mole + P * Vm / RT: 0.35903 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.12 1.314e+02 0.516 1.282e+01 1.380e+01 9.819e-01 +H2O(g) -0.12 7.673e-01 0.170 7.077e-02 8.060e-02 9.829e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.200e+00 1.199e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.095 Charge balance + pe = 13.073 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 441 + Density (g/cm³) = 1.00368 + Volume (L) = 1.04745 + Activity of water = 0.980 + Ionic strength (mol/kgw) = 8.302e-04 + Mass of water (kg) = 9.985e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 1.200e+00 + Temperature (°C) = 50.00 + Pressure (atm) = 132.16 + Electrical balance (eq) = -1.215e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 22 + Total H = 1.108512e+02 + Total O = 5.782300e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 8.302e-04 8.037e-04 -3.081 -3.095 -0.014 0.00 + OH- 7.705e-11 7.447e-11 -10.113 -10.128 -0.015 -3.94 + H2O 5.551e+01 9.804e-01 1.744 -0.009 0.000 18.13 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -108.212 -108.211 0.000 37.41 +C(4) 1.200e+00 + CO2 1.108e+00 1.108e+00 0.044 0.044 0.000 35.52 + (CO2)2 4.606e-02 4.607e-02 -1.337 -1.337 0.000 71.03 + HCO3- 8.302e-04 8.028e-04 -3.081 -3.095 -0.015 25.87 + CO3-2 8.865e-11 7.754e-11 -10.052 -10.110 -0.058 -4.11 +H(0) 4.516e-36 + H2 2.258e-36 2.258e-36 -35.646 -35.646 0.000 28.53 +O(0) 3.368e-14 + O2 1.684e-14 1.685e-14 -13.774 -13.774 0.000 31.63 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(323 K, 132 atm) + + CH4(g) -105.17 -108.21 -3.04 CH4 + CO2(g) 1.83 0.04 -1.79 CO2 Pressure 131.4 atm, phi 0.516 + H2(g) -32.45 -35.65 -3.20 H2 + H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.8 atm, phi 0.170 + O2(g) -10.68 -13.77 -3.10 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 17. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 144.52 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 6.72e-02 liters/mole + P * Vm / RT: 0.36646 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.16 1.436e+02 0.488 1.380e+01 1.478e+01 9.793e-01 +H2O(g) -0.05 8.845e-01 0.148 8.060e-02 9.102e-02 1.042e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.221e+00 1.219e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.089 Charge balance + pe = 13.118 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 447 + Density (g/cm³) = 1.00438 + Volume (L) = 1.04744 + Activity of water = 0.980 + Ionic strength (mol/kgw) = 8.422e-04 + Mass of water (kg) = 9.983e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 1.221e+00 + Temperature (°C) = 50.00 + Pressure (atm) = 144.52 + Electrical balance (eq) = -1.215e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 44 + Total H = 1.108304e+02 + Total O = 5.785389e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 8.422e-04 8.152e-04 -3.075 -3.089 -0.014 0.00 + OH- 7.674e-11 7.416e-11 -10.115 -10.130 -0.015 -3.96 + H2O 5.551e+01 9.800e-01 1.744 -0.009 0.000 18.12 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -108.529 -108.529 0.000 37.41 +C(4) 1.221e+00 + CO2 1.125e+00 1.126e+00 0.051 0.051 0.000 35.50 + (CO2)2 4.756e-02 4.757e-02 -1.323 -1.323 0.000 71.01 + HCO3- 8.422e-04 8.143e-04 -3.075 -3.089 -0.015 25.88 + CO3-2 8.993e-11 7.859e-11 -10.046 -10.105 -0.059 -4.00 +H(0) 3.713e-36 + H2 1.856e-36 1.857e-36 -35.731 -35.731 0.000 28.52 +O(0) 4.860e-14 + O2 2.430e-14 2.431e-14 -13.614 -13.614 0.000 31.61 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(323 K, 145 atm) + + CH4(g) -105.48 -108.53 -3.05 CH4 + CO2(g) 1.85 0.05 -1.79 CO2 Pressure 143.6 atm, phi 0.488 + H2(g) -32.53 -35.73 -3.20 H2 + H2O(g) -0.88 -0.01 0.87 H2O Pressure 0.9 atm, phi 0.148 + O2(g) -10.51 -13.61 -3.10 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 18. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 160.38 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 6.31e-02 liters/mole + P * Vm / RT: 0.38136 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.20 1.593e+02 0.457 1.478e+01 1.576e+01 9.764e-01 +H2O(g) 0.01 1.031e+00 0.129 9.102e-02 1.020e-01 1.094e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.245e+00 1.243e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.081 Charge balance + pe = 13.143 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 455 + Density (g/cm³) = 1.00524 + Volume (L) = 1.04738 + Activity of water = 0.980 + Ionic strength (mol/kgw) = 8.568e-04 + Mass of water (kg) = 9.981e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.245e+00 + Temperature (°C) = 50.00 + Pressure (atm) = 160.38 + Electrical balance (eq) = -1.213e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 46 + Total H = 1.108085e+02 + Total O = 5.789009e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 8.568e-04 8.291e-04 -3.067 -3.081 -0.014 0.00 + OH- 7.645e-11 7.385e-11 -10.117 -10.132 -0.015 -3.97 + H2O 5.551e+01 9.797e-01 1.744 -0.009 0.000 18.11 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -108.668 -108.668 0.000 37.42 +C(4) 1.245e+00 + CO2 1.146e+00 1.146e+00 0.059 0.059 0.000 35.49 + (CO2)2 4.929e-02 4.930e-02 -1.307 -1.307 0.000 70.97 + HCO3- 8.568e-04 8.282e-04 -3.067 -3.082 -0.015 25.90 + CO3-2 9.157e-11 7.995e-11 -10.038 -10.097 -0.059 -3.86 +H(0) 3.373e-36 + H2 1.686e-36 1.687e-36 -35.773 -35.773 0.000 28.51 +O(0) 5.704e-14 + O2 2.852e-14 2.852e-14 -13.545 -13.545 0.000 31.58 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(323 K, 160 atm) + + CH4(g) -105.61 -108.67 -3.06 CH4 + CO2(g) 1.86 0.06 -1.80 CO2 Pressure 159.3 atm, phi 0.457 + H2(g) -32.56 -35.77 -3.21 H2 + H2O(g) -0.88 -0.01 0.87 H2O Pressure 1.0 atm, phi 0.129 + O2(g) -10.43 -13.54 -3.11 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 19. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 180.61 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 5.94e-02 liters/mole + P * Vm / RT: 0.40435 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.25 1.794e+02 0.426 1.576e+01 1.673e+01 9.733e-01 +H2O(g) 0.08 1.215e+00 0.111 1.020e-01 1.133e-01 1.134e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.272e+00 1.270e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.073 Charge balance + pe = 13.160 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 464 + Density (g/cm³) = 1.00631 + Volume (L) = 1.04723 + Activity of water = 0.979 + Ionic strength (mol/kgw) = 8.744e-04 + Mass of water (kg) = 9.979e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.272e+00 + Temperature (°C) = 50.00 + Pressure (atm) = 180.61 + Electrical balance (eq) = -1.213e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 57 + Total H = 1.107858e+02 + Total O = 5.793222e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 8.744e-04 8.459e-04 -3.058 -3.073 -0.014 0.00 + OH- 7.619e-11 7.358e-11 -10.118 -10.133 -0.015 -3.99 + H2O 5.551e+01 9.792e-01 1.744 -0.009 0.000 18.09 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -108.740 -108.740 0.000 37.43 +C(4) 1.272e+00 + CO2 1.169e+00 1.169e+00 0.068 0.068 0.000 35.47 + (CO2)2 5.130e-02 5.131e-02 -1.290 -1.290 0.000 70.93 + HCO3- 8.744e-04 8.450e-04 -3.058 -3.073 -0.015 25.93 + CO3-2 9.369e-11 8.170e-11 -10.028 -10.088 -0.059 -3.69 +H(0) 3.174e-36 + H2 1.587e-36 1.587e-36 -35.799 -35.799 0.000 28.51 +O(0) 6.185e-14 + O2 3.092e-14 3.093e-14 -13.510 -13.510 0.000 31.53 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(323 K, 181 atm) + + CH4(g) -105.67 -108.74 -3.07 CH4 + CO2(g) 1.88 0.07 -1.82 CO2 Pressure 179.4 atm, phi 0.426 + H2(g) -32.58 -35.80 -3.22 H2 + H2O(g) -0.87 -0.01 0.86 H2O Pressure 1.2 atm, phi 0.111 + O2(g) -10.39 -13.51 -3.12 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 20. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 206.19 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 5.61e-02 liters/mole + P * Vm / RT: 0.43622 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.31 2.047e+02 0.394 1.673e+01 1.770e+01 9.699e-01 +H2O(g) 0.16 1.445e+00 0.095 1.133e-01 1.249e-01 1.161e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.303e+00 1.300e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.062 Charge balance + pe = 13.187 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 474 + Density (g/cm³) = 1.00762 + Volume (L) = 1.04697 + Activity of water = 0.979 + Ionic strength (mol/kgw) = 8.957e-04 + Mass of water (kg) = 9.977e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.303e+00 + Temperature (°C) = 50.00 + Pressure (atm) = 206.19 + Electrical balance (eq) = -1.213e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 66 + Total H = 1.107626e+02 + Total O = 5.798083e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 8.957e-04 8.663e-04 -3.048 -3.062 -0.015 0.00 + OH- 7.600e-11 7.337e-11 -10.119 -10.134 -0.015 -4.02 + H2O 5.551e+01 9.787e-01 1.744 -0.009 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -108.880 -108.879 0.000 37.44 +C(4) 1.303e+00 + CO2 1.195e+00 1.195e+00 0.077 0.077 0.000 35.44 + (CO2)2 5.359e-02 5.360e-02 -1.271 -1.271 0.000 70.88 + HCO3- 8.957e-04 8.653e-04 -3.048 -3.063 -0.015 25.96 + CO3-2 9.640e-11 8.394e-11 -10.016 -10.076 -0.060 -3.47 +H(0) 2.859e-36 + H2 1.430e-36 1.430e-36 -35.845 -35.845 0.000 28.49 +O(0) 7.240e-14 + O2 3.620e-14 3.621e-14 -13.441 -13.441 0.000 31.48 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(323 K, 206 atm) + + CH4(g) -105.79 -108.88 -3.09 CH4 + CO2(g) 1.91 0.08 -1.83 CO2 Pressure 204.7 atm, phi 0.394 + H2(g) -32.61 -35.84 -3.23 H2 + H2O(g) -0.86 -0.01 0.86 H2O Pressure 1.4 atm, phi 0.095 + O2(g) -10.31 -13.44 -3.14 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 21. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 238.32 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 5.32e-02 liters/mole + P * Vm / RT: 0.47796 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.37 2.366e+02 0.365 1.770e+01 1.867e+01 9.664e-01 +H2O(g) 0.24 1.731e+00 0.081 1.249e-01 1.366e-01 1.171e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.337e+00 1.333e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.050 Charge balance + pe = 13.190 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 487 + Density (g/cm³) = 1.00924 + Volume (L) = 1.04655 + Activity of water = 0.978 + Ionic strength (mol/kgw) = 9.214e-04 + Mass of water (kg) = 9.975e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.337e+00 + Temperature (°C) = 50.00 + Pressure (atm) = 238.32 + Electrical balance (eq) = -1.213e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 76 + Total H = 1.107392e+02 + Total O = 5.803639e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 9.214e-04 8.908e-04 -3.036 -3.050 -0.015 0.00 + OH- 7.591e-11 7.325e-11 -10.120 -10.135 -0.015 -4.04 + H2O 5.551e+01 9.782e-01 1.744 -0.010 0.000 18.05 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -108.815 -108.815 0.000 37.46 +C(4) 1.337e+00 + CO2 1.223e+00 1.224e+00 0.088 0.088 0.000 35.41 + (CO2)2 5.620e-02 5.621e-02 -1.250 -1.250 0.000 70.81 + HCO3- 9.214e-04 8.897e-04 -3.036 -3.051 -0.015 26.00 + CO3-2 9.985e-11 8.681e-11 -10.001 -10.061 -0.061 -3.20 +H(0) 2.882e-36 + H2 1.441e-36 1.441e-36 -35.841 -35.841 0.000 28.48 +O(0) 6.684e-14 + O2 3.342e-14 3.343e-14 -13.476 -13.476 0.000 31.42 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(323 K, 238 atm) + + CH4(g) -105.71 -108.82 -3.10 CH4 + CO2(g) 1.94 0.09 -1.85 CO2 Pressure 236.6 atm, phi 0.365 + H2(g) -32.59 -35.84 -3.25 H2 + H2O(g) -0.86 -0.01 0.85 H2O Pressure 1.7 atm, phi 0.081 + O2(g) -10.32 -13.48 -3.15 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 22. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 278.39 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 5.06e-02 liters/mole + P * Vm / RT: 0.53082 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.44 2.763e+02 0.338 1.867e+01 1.963e+01 9.627e-01 +H2O(g) 0.32 2.087e+00 0.069 1.366e-01 1.482e-01 1.162e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.374e+00 1.371e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.036 Charge balance + pe = 13.220 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 503 + Density (g/cm³) = 1.01120 + Volume (L) = 1.04594 + Activity of water = 0.978 + Ionic strength (mol/kgw) = 9.524e-04 + Mass of water (kg) = 9.973e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.374e+00 + Temperature (°C) = 50.00 + Pressure (atm) = 278.39 + Electrical balance (eq) = -1.213e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 88 + Total H = 1.107160e+02 + Total O = 5.809927e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 9.524e-04 9.203e-04 -3.021 -3.036 -0.015 0.00 + OH- 7.596e-11 7.327e-11 -10.119 -10.135 -0.016 -4.08 + H2O 5.551e+01 9.776e-01 1.744 -0.010 0.000 18.02 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -108.951 -108.951 0.000 37.48 +C(4) 1.374e+00 + CO2 1.255e+00 1.255e+00 0.099 0.099 0.000 35.37 + (CO2)2 5.915e-02 5.916e-02 -1.228 -1.228 0.000 70.73 + HCO3- 9.524e-04 9.192e-04 -3.021 -3.037 -0.015 26.04 + CO3-2 1.042e-10 9.045e-11 -9.982 -10.044 -0.062 -2.86 +H(0) 2.574e-36 + H2 1.287e-36 1.287e-36 -35.891 -35.890 0.000 28.46 +O(0) 7.740e-14 + O2 3.870e-14 3.871e-14 -13.412 -13.412 0.000 31.34 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(323 K, 278 atm) + + CH4(g) -105.82 -108.95 -3.13 CH4 + CO2(g) 1.97 0.10 -1.87 CO2 Pressure 276.3 atm, phi 0.338 + H2(g) -32.62 -35.89 -3.27 H2 + H2O(g) -0.84 -0.01 0.83 H2O Pressure 2.1 atm, phi 0.069 + O2(g) -10.24 -13.41 -3.17 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 23. + +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 328.13 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 4.82e-02 liters/mole + P * Vm / RT: 0.59639 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.51 3.256e+02 0.315 1.963e+01 2.059e+01 9.591e-01 +H2O(g) 0.40 2.523e+00 0.059 1.482e-01 1.595e-01 1.130e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.416e+00 1.412e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.020 Charge balance + pe = 14.375 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 522 + Density (g/cm³) = 1.01357 + Volume (L) = 1.04506 + Activity of water = 0.977 + Ionic strength (mol/kgw) = 9.899e-04 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.416e+00 + Temperature (°C) = 50.00 + Pressure (atm) = 328.13 + Electrical balance (eq) = -1.212e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 17 + Total H = 1.106934e+02 + Total O = 5.816978e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 9.899e-04 9.560e-04 -3.004 -3.020 -0.015 0.00 + OH- 7.622e-11 7.347e-11 -10.118 -10.134 -0.016 -4.12 + H2O 5.551e+01 9.770e-01 1.744 -0.010 0.000 17.98 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -118.083 -118.083 0.000 37.50 +C(4) 1.416e+00 + CO2 1.290e+00 1.290e+00 0.110 0.111 0.000 35.32 + (CO2)2 6.246e-02 6.248e-02 -1.204 -1.204 0.000 70.63 + HCO3- 9.899e-04 9.548e-04 -3.004 -3.020 -0.016 26.10 + CO3-2 1.098e-10 9.508e-11 -9.959 -10.022 -0.063 -2.46 +H(0) 1.285e-38 + H2 6.426e-39 6.427e-39 -38.192 -38.192 0.000 28.45 +O(0) 2.812e-09 + O2 1.406e-09 1.406e-09 -8.852 -8.852 0.000 31.25 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(323 K, 328 atm) + + CH4(g) -114.92 -118.08 -3.16 CH4 + CO2(g) 2.01 0.11 -1.90 CO2 Pressure 325.6 atm, phi 0.315 + H2(g) -34.90 -38.19 -3.29 H2 + H2O(g) -0.83 -0.01 0.82 H2O Pressure 2.5 atm, phi 0.059 + O2(g) -5.65 -8.85 -3.20 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 24. + +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 389.63 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 4.61e-02 liters/mole + P * Vm / RT: 0.67666 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.59 3.866e+02 0.296 2.059e+01 2.154e+01 9.555e-01 +H2O(g) 0.48 3.055e+00 0.050 1.595e-01 1.702e-01 1.071e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.461e+00 1.456e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.000 Charge balance + pe = 14.394 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 544 + Density (g/cm³) = 1.01643 + Volume (L) = 1.04386 + Activity of water = 0.976 + Ionic strength (mol/kgw) = 1.035e-03 + Mass of water (kg) = 9.969e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.461e+00 + Temperature (°C) = 50.00 + Pressure (atm) = 389.63 + Electrical balance (eq) = -1.212e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 17 + Total H = 1.106719e+02 + Total O = 5.824809e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.035e-03 9.993e-04 -2.985 -3.000 -0.015 0.00 + OH- 7.675e-11 7.393e-11 -10.115 -10.131 -0.016 -4.17 + H2O 5.551e+01 9.763e-01 1.744 -0.010 0.000 17.94 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -118.100 -118.100 0.000 37.52 +C(4) 1.461e+00 + CO2 1.327e+00 1.328e+00 0.123 0.123 0.000 35.26 + (CO2)2 6.615e-02 6.616e-02 -1.179 -1.179 0.000 70.51 + HCO3- 1.035e-03 9.980e-04 -2.985 -3.001 -0.016 26.17 + CO3-2 1.169e-10 1.010e-10 -9.932 -9.996 -0.064 -1.98 +H(0) 1.209e-38 + H2 6.047e-39 6.048e-39 -38.218 -38.218 0.000 28.42 +O(0) 2.813e-09 + O2 1.406e-09 1.407e-09 -8.852 -8.852 0.000 31.14 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(323 K, 390 atm) + + CH4(g) -114.90 -118.10 -3.20 CH4 + CO2(g) 2.06 0.12 -1.94 CO2 Pressure 386.6 atm, phi 0.296 + H2(g) -34.90 -38.22 -3.32 H2 + H2O(g) -0.81 -0.01 0.80 H2O Pressure 3.1 atm, phi 0.050 + O2(g) -5.62 -8.85 -3.23 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 25. + +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 464.74 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 4.41e-02 liters/mole + P * Vm / RT: 0.77367 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.66 4.615e+02 0.282 2.154e+01 2.249e+01 9.504e-01 +H2O(g) 0.51 3.251e+00 0.050 1.702e-01 1.585e-01 -1.176e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.510e+00 1.506e+00 + +----------------------------Description of solution---------------------------- + + pH = 2.978 Charge balance + pe = 14.415 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 571 + Density (g/cm³) = 1.01983 + Volume (L) = 1.04273 + Activity of water = 0.976 + Ionic strength (mol/kgw) = 1.091e-03 + Mass of water (kg) = 9.971e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.510e+00 + Temperature (°C) = 50.00 + Pressure (atm) = 464.74 + Electrical balance (eq) = -1.212e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 21 + Total H = 1.106955e+02 + Total O = 5.835905e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.091e-03 1.052e-03 -2.962 -2.978 -0.016 0.00 + OH- 7.762e-11 7.471e-11 -10.110 -10.127 -0.017 -4.22 + H2O 5.551e+01 9.755e-01 1.744 -0.011 0.000 17.88 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -118.123 -118.122 0.000 37.55 +C(4) 1.510e+00 + CO2 1.368e+00 1.369e+00 0.136 0.136 0.000 35.19 + (CO2)2 7.030e-02 7.032e-02 -1.153 -1.153 0.000 70.37 + HCO3- 1.091e-03 1.051e-03 -2.962 -2.979 -0.016 26.25 + CO3-2 1.260e-10 1.084e-10 -9.900 -9.965 -0.065 -1.42 +H(0) 1.123e-38 + H2 5.616e-39 5.618e-39 -38.251 -38.250 0.000 28.40 +O(0) 2.812e-09 + O2 1.406e-09 1.406e-09 -8.852 -8.852 0.000 31.01 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(323 K, 465 atm) + + CH4(g) -114.88 -118.12 -3.24 CH4 + CO2(g) 2.11 0.14 -1.98 CO2 Pressure 461.5 atm, phi 0.282 + H2(g) -34.90 -38.25 -3.35 H2 + H2O(g) -0.79 -0.01 0.78 H2O Pressure 3.3 atm, phi 0.050 + O2(g) -5.59 -8.85 -3.27 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 26. + +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 556.93 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 4.24e-02 liters/mole + P * Vm / RT: 0.89038 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.74 5.535e+02 0.274 2.249e+01 2.344e+01 9.475e-01 +H2O(g) 0.54 3.452e+00 0.050 1.585e-01 1.462e-01 -1.226e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.562e+00 1.558e+00 + +----------------------------Description of solution---------------------------- + + pH = 2.952 Charge balance + pe = 14.439 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 604 + Density (g/cm³) = 1.02388 + Volume (L) = 1.04108 + Activity of water = 0.975 + Ionic strength (mol/kgw) = 1.158e-03 + Mass of water (kg) = 9.973e-01 + Total alkalinity (eq/kg) = 1.215e-09 + Total CO2 (mol/kg) = 1.562e+00 + Temperature (°C) = 50.00 + Pressure (atm) = 556.93 + Electrical balance (eq) = -1.212e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 23 + Total H = 1.107200e+02 + Total O = 5.847637e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.158e-03 1.116e-03 -2.936 -2.952 -0.016 0.00 + OH- 7.901e-11 7.597e-11 -10.102 -10.119 -0.017 -4.28 + H2O 5.551e+01 9.747e-01 1.744 -0.011 0.000 17.82 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -118.152 -118.152 0.000 37.58 +C(4) 1.562e+00 + CO2 1.412e+00 1.412e+00 0.150 0.150 0.000 35.10 + (CO2)2 7.482e-02 7.484e-02 -1.126 -1.126 0.000 70.20 + HCO3- 1.158e-03 1.115e-03 -2.936 -2.953 -0.017 26.35 + CO3-2 1.375e-10 1.180e-10 -9.862 -9.928 -0.067 -0.75 +H(0) 1.026e-38 + H2 5.131e-39 5.133e-39 -38.290 -38.290 0.000 28.36 +O(0) 2.811e-09 + O2 1.406e-09 1.406e-09 -8.852 -8.852 0.000 30.86 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(323 K, 557 atm) + + CH4(g) -114.85 -118.15 -3.30 CH4 + CO2(g) 2.18 0.15 -2.03 CO2 Pressure 553.5 atm, phi 0.274 + H2(g) -34.90 -38.29 -3.39 H2 + H2O(g) -0.76 -0.01 0.75 H2O Pressure 3.5 atm, phi 0.050 + O2(g) -5.54 -8.85 -3.31 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 27. + +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 670.45 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 4.08e-02 liters/mole + P * Vm / RT: 1.03100 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.82 6.667e+02 0.272 2.344e+01 2.439e+01 9.452e-01 +H2O(g) 0.57 3.716e+00 0.050 1.462e-01 1.359e-01 -1.032e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.617e+00 1.613e+00 + +----------------------------Description of solution---------------------------- + + pH = 2.923 Charge balance + pe = 14.466 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 644 + Density (g/cm³) = 1.02870 + Volume (L) = 1.03873 + Activity of water = 0.974 + Ionic strength (mol/kgw) = 1.241e-03 + Mass of water (kg) = 9.975e-01 + Total alkalinity (eq/kg) = 1.214e-09 + Total CO2 (mol/kg) = 1.617e+00 + Temperature (°C) = 50.00 + Pressure (atm) = 670.45 + Electrical balance (eq) = -1.211e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 25 + Total H = 1.107406e+02 + Total O = 5.859638e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.241e-03 1.195e-03 -2.906 -2.923 -0.016 0.00 + OH- 8.110e-11 7.790e-11 -10.091 -10.108 -0.017 -4.35 + H2O 5.551e+01 9.738e-01 1.744 -0.012 0.000 17.74 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -118.192 -118.192 0.000 37.61 +C(4) 1.617e+00 + CO2 1.456e+00 1.457e+00 0.163 0.163 0.000 35.00 + (CO2)2 7.966e-02 7.968e-02 -1.099 -1.099 0.000 70.00 + HCO3- 1.241e-03 1.193e-03 -2.906 -2.923 -0.017 26.46 + CO3-2 1.525e-10 1.303e-10 -9.817 -9.885 -0.068 0.03 +H(0) 9.186e-39 + H2 4.593e-39 4.594e-39 -38.338 -38.338 0.000 28.33 +O(0) 2.811e-09 + O2 1.405e-09 1.406e-09 -8.852 -8.852 0.000 30.68 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(323 K, 670 atm) + + CH4(g) -114.82 -118.19 -3.37 CH4 + CO2(g) 2.26 0.16 -2.09 CO2 Pressure 666.7 atm, phi 0.272 + H2(g) -34.89 -38.34 -3.45 H2 + H2O(g) -0.73 -0.01 0.72 H2O Pressure 3.7 atm, phi 0.050 + O2(g) -5.49 -8.85 -3.37 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 28. + +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 810.89 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 3.93e-02 liters/mole + P * Vm / RT: 1.20116 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.91 8.068e+02 0.278 2.439e+01 2.533e+01 9.436e-01 +H2O(g) 0.61 4.066e+00 0.050 1.359e-01 1.277e-01 -8.238e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.673e+00 1.669e+00 + +----------------------------Description of solution---------------------------- + + pH = 2.888 Charge balance + pe = 14.498 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 693 + Density (g/cm³) = 1.03445 + Volume (L) = 1.03551 + Activity of water = 0.973 + Ionic strength (mol/kgw) = 1.346e-03 + Mass of water (kg) = 9.977e-01 + Total alkalinity (eq/kg) = 1.214e-09 + Total CO2 (mol/kg) = 1.673e+00 + Temperature (°C) = 50.00 + Pressure (atm) = 810.89 + Electrical balance (eq) = -1.211e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 29 + Total H = 1.107571e+02 + Total O = 5.871749e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.346e-03 1.294e-03 -2.871 -2.888 -0.017 0.00 + OH- 8.418e-11 8.075e-11 -10.075 -10.093 -0.018 -4.42 + H2O 5.551e+01 9.730e-01 1.744 -0.012 0.000 17.65 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -118.243 -118.243 0.000 37.65 +C(4) 1.673e+00 + CO2 1.502e+00 1.503e+00 0.177 0.177 0.000 34.88 + (CO2)2 8.477e-02 8.480e-02 -1.072 -1.072 0.000 69.77 + HCO3- 1.346e-03 1.292e-03 -2.871 -2.889 -0.018 26.60 + CO3-2 1.722e-10 1.463e-10 -9.764 -9.835 -0.071 0.93 +H(0) 8.012e-39 + H2 4.006e-39 4.007e-39 -38.397 -38.397 0.000 28.29 +O(0) 2.811e-09 + O2 1.405e-09 1.406e-09 -8.852 -8.852 0.000 30.48 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(323 K, 811 atm) + + CH4(g) -114.78 -118.24 -3.46 CH4 + CO2(g) 2.35 0.18 -2.17 CO2 Pressure 806.8 atm, phi 0.278 + H2(g) -34.89 -38.40 -3.51 H2 + H2O(g) -0.69 -0.01 0.68 H2O Pressure 4.1 atm, phi 0.050 + O2(g) -5.42 -8.85 -3.43 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 3. +------------------------------------ + + USE solution 1 + USE gas_phase 1 + USE reaction 1 + REACTION_TEMPERATURE 3 + 75 + USER_GRAPH 2 + -headings 75C + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass), +but is not in solution or other phases. +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 0.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 0.38 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 7.50e+01 liters/mole + P * Vm / RT: 0.99605 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) -99.99 0.000e+00 0.278 0.000e+00 0.000e+00 0.000e+00 +H2O(g) -0.42 3.792e-01 0.996 0.000e+00 1.332e-02 1.332e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Pure water + +----------------------------Description of solution---------------------------- + + pH = 6.344 Charge balance + pe = 7.913 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 0 + Density (g/cm³) = 0.97481 + Volume (L) = 1.02560 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 4.534e-07 + Mass of water (kg) = 9.998e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 75.00 + Pressure (atm) = 0.38 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.13 + Iterations = 18 + Total H = 1.109858e+02 + Total O = 5.549289e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 4.540e-07 4.536e-07 -6.343 -6.343 -0.000 -4.48 + H+ 4.528e-07 4.524e-07 -6.344 -6.344 -0.000 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.48 +H(0) 2.829e-32 + H2 1.415e-32 1.415e-32 -31.849 -31.849 0.000 28.58 +O(0) 2.745e-15 + O2 1.372e-15 1.372e-15 -14.863 -14.863 0.000 32.99 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(348 K, 0 atm) + + H2(g) -28.72 -31.85 -3.13 H2 + H2O(g) -0.42 -0.00 0.42 H2O Pressure 0.4 atm, phi 0.996 + O2(g) -11.76 -14.86 -3.10 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 2. + +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 20.33 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 1.30e+00 liters/mole + P * Vm / RT: 0.92840 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.30 1.989e+01 0.933 0.000e+00 7.501e-01 7.501e-01 +H2O(g) -0.36 4.356e-01 0.874 1.332e-02 1.642e-02 3.100e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 2.500e-01 2.499e-01 + +----------------------------Description of solution---------------------------- + + pH = 3.465 Charge balance + pe = 10.803 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 234 + Density (g/cm³) = 0.97762 + Volume (L) = 1.03384 + Activity of water = 0.996 + Ionic strength (mol/kgw) = 3.505e-04 + Mass of water (kg) = 9.997e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 2.500e-01 + Temperature (°C) = 75.00 + Pressure (atm) = 20.33 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 33 + Total H = 1.109796e+02 + Total O = 5.598961e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 3.505e-04 3.425e-04 -3.455 -3.465 -0.010 0.00 + OH- 6.207e-10 6.061e-10 -9.207 -9.217 -0.010 -4.53 + H2O 5.551e+01 9.958e-01 1.744 -0.002 0.000 18.46 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -96.569 -96.569 0.000 39.08 +C(4) 2.500e-01 + CO2 2.422e-01 2.422e-01 -0.616 -0.616 0.000 37.04 + (CO2)2 3.732e-03 3.732e-03 -2.428 -2.428 0.000 74.08 + HCO3- 3.505e-04 3.423e-04 -3.455 -3.466 -0.010 25.64 + CO3-2 8.420e-11 7.664e-11 -10.075 -10.116 -0.041 -8.14 +H(0) 2.640e-32 + H2 1.320e-32 1.320e-32 -31.879 -31.879 0.000 28.57 +O(0) 3.016e-15 + O2 1.508e-15 1.508e-15 -14.822 -14.822 0.000 32.93 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(348 K, 20 atm) + + CH4(g) -93.54 -96.57 -3.02 CH4 + CO2(g) 1.27 -0.62 -1.88 CO2 Pressure 19.9 atm, phi 0.933 + H2(g) -28.74 -31.88 -3.14 H2 + H2O(g) -0.42 -0.00 0.42 H2O Pressure 0.4 atm, phi 0.874 + O2(g) -11.71 -14.82 -3.11 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 3. + +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 38.71 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 6.37e-01 liters/mole + P * Vm / RT: 0.86253 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.58 3.821e+01 0.875 7.501e-01 1.551e+00 8.005e-01 +H2O(g) -0.30 4.993e-01 0.769 1.642e-02 2.026e-02 3.838e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 4.496e-01 4.494e-01 + +----------------------------Description of solution---------------------------- + + pH = 3.339 Charge balance + pe = 2.398 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 314 + Density (g/cm³) = 0.97995 + Volume (L) = 1.04028 + Activity of water = 0.993 + Ionic strength (mol/kgw) = 4.702e-04 + Mass of water (kg) = 9.996e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 4.496e-01 + Temperature (°C) = 75.00 + Pressure (atm) = 38.71 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 34 + Total H = 1.109719e+02 + Total O = 5.638483e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 4.702e-04 4.579e-04 -3.328 -3.339 -0.011 0.00 + OH- 4.713e-10 4.586e-10 -9.327 -9.339 -0.012 -4.59 + H2O 5.551e+01 9.925e-01 1.744 -0.003 0.000 18.45 +C(-4) 8.173e-29 + CH4 8.173e-29 8.174e-29 -28.088 -28.088 0.000 39.07 +C(4) 4.496e-01 + CO2 4.260e-01 4.261e-01 -0.371 -0.371 0.000 37.01 + (CO2)2 1.155e-02 1.155e-02 -1.937 -1.937 0.000 74.01 + HCO3- 4.702e-04 4.576e-04 -3.328 -3.339 -0.012 25.68 + CO3-2 8.724e-11 7.829e-11 -10.059 -10.106 -0.047 -7.92 +H(0) 2.982e-15 + H2 1.491e-15 1.491e-15 -14.826 -14.826 0.000 28.56 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -48.945 -48.945 0.000 32.88 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(348 K, 39 atm) + + CH4(g) -25.05 -28.09 -3.04 CH4 + CO2(g) 1.52 -0.37 -1.89 CO2 Pressure 38.2 atm, phi 0.875 + H2(g) -11.68 -14.83 -3.15 H2 + H2O(g) -0.42 -0.00 0.41 H2O Pressure 0.5 atm, phi 0.769 + O2(g) -45.83 -48.95 -3.12 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 4. + +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 55.38 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 4.13e-01 liters/mole + P * Vm / RT: 0.80090 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.74 5.481e+01 0.825 1.551e+00 2.395e+00 8.448e-01 +H2O(g) -0.24 5.707e-01 0.679 2.026e-02 2.494e-02 4.679e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 6.050e-01 6.047e-01 + +----------------------------Description of solution---------------------------- + + pH = 3.275 Charge balance + pe = 10.947 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 364 + Density (g/cm³) = 0.98185 + Volume (L) = 1.04514 + Activity of water = 0.990 + Ionic strength (mol/kgw) = 5.460e-04 + Mass of water (kg) = 9.995e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 6.050e-01 + Temperature (°C) = 75.00 + Pressure (atm) = 55.38 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 30 + Total H = 1.109626e+02 + Total O = 5.669062e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 5.460e-04 5.308e-04 -3.263 -3.275 -0.012 0.00 + OH- 4.120e-10 4.000e-10 -9.385 -9.398 -0.013 -4.64 + H2O 5.551e+01 9.901e-01 1.744 -0.004 0.000 18.43 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -95.848 -95.848 0.000 39.07 +C(4) 6.050e-01 + CO2 5.639e-01 5.640e-01 -0.249 -0.249 0.000 36.98 + (CO2)2 2.024e-02 2.024e-02 -1.694 -1.694 0.000 73.95 + HCO3- 5.460e-04 5.304e-04 -3.263 -3.275 -0.013 25.71 + CO3-2 8.964e-11 7.981e-11 -10.048 -10.098 -0.050 -7.73 +H(0) 3.153e-32 + H2 1.576e-32 1.577e-32 -31.802 -31.802 0.000 28.55 +O(0) 1.958e-15 + O2 9.789e-16 9.790e-16 -15.009 -15.009 0.000 32.83 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(348 K, 55 atm) + + CH4(g) -92.80 -95.85 -3.05 CH4 + CO2(g) 1.66 -0.25 -1.90 CO2 Pressure 54.8 atm, phi 0.825 + H2(g) -28.65 -31.80 -3.16 H2 + H2O(g) -0.41 -0.00 0.41 H2O Pressure 0.6 atm, phi 0.679 + O2(g) -11.88 -15.01 -3.13 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 5. + +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 70.32 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 3.02e-01 liters/mole + P * Vm / RT: 0.74428 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.84 6.967e+01 0.782 2.395e+00 3.277e+00 8.813e-01 +H2O(g) -0.19 6.497e-01 0.601 2.494e-02 3.056e-02 5.615e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 7.238e-01 7.234e-01 + +----------------------------Description of solution---------------------------- + + pH = 3.236 Charge balance + pe = 11.250 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 398 + Density (g/cm³) = 0.98339 + Volume (L) = 1.04871 + Activity of water = 0.988 + Ionic strength (mol/kgw) = 5.984e-04 + Mass of water (kg) = 9.994e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 7.238e-01 + Temperature (°C) = 75.00 + Pressure (atm) = 70.32 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 24 + Total H = 1.109513e+02 + Total O = 5.692245e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 5.984e-04 5.810e-04 -3.223 -3.236 -0.013 0.00 + OH- 3.807e-10 3.692e-10 -9.419 -9.433 -0.013 -4.69 + H2O 5.551e+01 9.882e-01 1.744 -0.005 0.000 18.42 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -97.898 -97.898 0.000 39.07 +C(4) 7.238e-01 + CO2 6.666e-01 6.667e-01 -0.176 -0.176 0.000 36.95 + (CO2)2 2.828e-02 2.829e-02 -1.548 -1.548 0.000 73.90 + HCO3- 5.984e-04 5.805e-04 -3.223 -3.236 -0.013 25.74 + CO3-2 9.165e-11 8.118e-11 -10.038 -10.091 -0.053 -7.56 +H(0) 9.191e-33 + H2 4.596e-33 4.596e-33 -32.338 -32.338 0.000 28.54 +O(0) 2.232e-14 + O2 1.116e-14 1.116e-14 -13.952 -13.952 0.000 32.79 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(348 K, 70 atm) + + CH4(g) -94.84 -97.90 -3.05 CH4 + CO2(g) 1.74 -0.18 -1.91 CO2 Pressure 69.7 atm, phi 0.782 + H2(g) -29.17 -32.34 -3.16 H2 + H2O(g) -0.41 -0.01 0.40 H2O Pressure 0.6 atm, phi 0.601 + O2(g) -10.82 -13.95 -3.13 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 6. + +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 83.65 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 2.37e-01 liters/mole + P * Vm / RT: 0.69321 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.92 8.291e+01 0.746 3.277e+00 4.186e+00 9.098e-01 +H2O(g) -0.13 7.364e-01 0.534 3.056e-02 3.718e-02 6.627e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 8.142e-01 8.136e-01 + +----------------------------Description of solution---------------------------- + + pH = 3.210 Charge balance + pe = 11.308 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 423 + Density (g/cm³) = 0.98464 + Volume (L) = 1.05128 + Activity of water = 0.987 + Ionic strength (mol/kgw) = 6.362e-04 + Mass of water (kg) = 9.993e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 8.142e-01 + Temperature (°C) = 75.00 + Pressure (atm) = 83.65 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 19 + Total H = 1.109381e+02 + Total O = 5.709623e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 6.362e-04 6.173e-04 -3.196 -3.210 -0.013 0.00 + OH- 3.621e-10 3.508e-10 -9.441 -9.455 -0.014 -4.73 + H2O 5.551e+01 9.867e-01 1.744 -0.006 0.000 18.41 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -98.112 -98.112 0.000 39.07 +C(4) 8.142e-01 + CO2 7.432e-01 7.433e-01 -0.129 -0.129 0.000 36.92 + (CO2)2 3.515e-02 3.516e-02 -1.454 -1.454 0.000 73.85 + HCO3- 6.362e-04 6.167e-04 -3.196 -3.210 -0.014 25.76 + CO3-2 9.337e-11 8.242e-11 -10.030 -10.084 -0.054 -7.41 +H(0) 7.835e-33 + H2 3.917e-33 3.918e-33 -32.407 -32.407 0.000 28.54 +O(0) 2.989e-14 + O2 1.494e-14 1.494e-14 -13.826 -13.826 0.000 32.75 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(348 K, 84 atm) + + CH4(g) -95.05 -98.11 -3.06 CH4 + CO2(g) 1.79 -0.13 -1.92 CO2 Pressure 82.9 atm, phi 0.746 + H2(g) -29.24 -32.41 -3.17 H2 + H2O(g) -0.41 -0.01 0.40 H2O Pressure 0.7 atm, phi 0.534 + O2(g) -10.69 -13.83 -3.14 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 7. + +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 95.56 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 1.94e-01 liters/mole + P * Vm / RT: 0.64796 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.98 9.473e+01 0.714 4.186e+00 5.117e+00 9.311e-01 +H2O(g) -0.08 8.308e-01 0.476 3.718e-02 4.488e-02 7.699e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 8.832e-01 8.825e-01 + +----------------------------Description of solution---------------------------- + + pH = 3.191 Charge balance + pe = 11.357 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 441 + Density (g/cm³) = 0.98567 + Volume (L) = 1.05312 + Activity of water = 0.986 + Ionic strength (mol/kgw) = 6.646e-04 + Mass of water (kg) = 9.992e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 8.832e-01 + Temperature (°C) = 75.00 + Pressure (atm) = 95.56 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 23 + Total H = 1.109227e+02 + Total O = 5.722634e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 6.646e-04 6.443e-04 -3.177 -3.191 -0.013 0.00 + OH- 3.501e-10 3.390e-10 -9.456 -9.470 -0.014 -4.77 + H2O 5.551e+01 9.857e-01 1.744 -0.006 0.000 18.40 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -98.327 -98.327 0.000 39.06 +C(4) 8.832e-01 + CO2 8.009e-01 8.010e-01 -0.096 -0.096 0.000 36.90 + (CO2)2 4.082e-02 4.083e-02 -1.389 -1.389 0.000 73.80 + HCO3- 6.646e-04 6.437e-04 -3.177 -3.191 -0.014 25.79 + CO3-2 9.488e-11 8.354e-11 -10.023 -10.078 -0.055 -7.28 +H(0) 6.735e-33 + H2 3.368e-33 3.368e-33 -32.473 -32.473 0.000 28.53 +O(0) 3.947e-14 + O2 1.974e-14 1.974e-14 -13.705 -13.705 0.000 32.72 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(348 K, 96 atm) + + CH4(g) -95.26 -98.33 -3.07 CH4 + CO2(g) 1.83 -0.10 -1.93 CO2 Pressure 94.7 atm, phi 0.714 + H2(g) -29.30 -32.47 -3.17 H2 + H2O(g) -0.40 -0.01 0.40 H2O Pressure 0.8 atm, phi 0.476 + O2(g) -10.56 -13.70 -3.15 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 8. + +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 106.37 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 1.63e-01 liters/mole + P * Vm / RT: 0.60864 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.02 1.054e+02 0.687 5.117e+00 6.064e+00 9.464e-01 +H2O(g) -0.03 9.337e-01 0.426 4.488e-02 5.370e-02 8.815e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 9.370e-01 9.361e-01 + +----------------------------Description of solution---------------------------- + + pH = 3.177 Charge balance + pe = 11.396 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 456 + Density (g/cm³) = 0.98654 + Volume (L) = 1.05442 + Activity of water = 0.985 + Ionic strength (mol/kgw) = 6.865e-04 + Mass of water (kg) = 9.990e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 9.370e-01 + Temperature (°C) = 75.00 + Pressure (atm) = 106.37 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 23 + Total H = 1.109050e+02 + Total O = 5.732466e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 6.865e-04 6.653e-04 -3.163 -3.177 -0.014 0.00 + OH- 3.420e-10 3.309e-10 -9.466 -9.480 -0.014 -4.81 + H2O 5.551e+01 9.848e-01 1.744 -0.007 0.000 18.39 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -98.511 -98.511 0.000 39.06 +C(4) 9.370e-01 + CO2 8.453e-01 8.455e-01 -0.073 -0.073 0.000 36.88 + (CO2)2 4.548e-02 4.549e-02 -1.342 -1.342 0.000 73.77 + HCO3- 6.865e-04 6.647e-04 -3.163 -3.177 -0.014 25.81 + CO3-2 9.622e-11 8.456e-11 -10.017 -10.073 -0.056 -7.16 +H(0) 5.935e-33 + H2 2.967e-33 2.968e-33 -32.528 -32.528 0.000 28.53 +O(0) 4.975e-14 + O2 2.488e-14 2.488e-14 -13.604 -13.604 0.000 32.69 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(348 K, 106 atm) + + CH4(g) -95.43 -98.51 -3.08 CH4 + CO2(g) 1.86 -0.07 -1.93 CO2 Pressure 105.4 atm, phi 0.687 + H2(g) -29.35 -32.53 -3.18 H2 + H2O(g) -0.40 -0.01 0.39 H2O Pressure 0.9 atm, phi 0.426 + O2(g) -10.45 -13.60 -3.15 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 9. + +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 116.43 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 1.41e-01 liters/mole + P * Vm / RT: 0.57523 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.06 1.154e+02 0.662 6.064e+00 7.021e+00 9.571e-01 +H2O(g) 0.02 1.046e+00 0.383 5.370e-02 6.365e-02 9.958e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 9.801e-01 9.790e-01 + +----------------------------Description of solution---------------------------- + + pH = 3.166 Charge balance + pe = 11.379 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 467 + Density (g/cm³) = 0.98730 + Volume (L) = 1.05534 + Activity of water = 0.984 + Ionic strength (mol/kgw) = 7.043e-04 + Mass of water (kg) = 9.988e-01 + Total alkalinity (eq/kg) = 1.218e-09 + Total CO2 (mol/kg) = 9.801e-01 + Temperature (°C) = 75.00 + Pressure (atm) = 116.43 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 26 + Total H = 1.108851e+02 + Total O = 5.740053e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 7.043e-04 6.824e-04 -3.152 -3.166 -0.014 0.00 + OH- 3.361e-10 3.251e-10 -9.473 -9.488 -0.014 -4.84 + H2O 5.551e+01 9.842e-01 1.744 -0.007 0.000 18.38 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -98.275 -98.275 0.000 39.06 +C(4) 9.801e-01 + CO2 8.807e-01 8.808e-01 -0.055 -0.055 0.000 36.87 + (CO2)2 4.936e-02 4.937e-02 -1.307 -1.307 0.000 73.73 + HCO3- 7.043e-04 6.817e-04 -3.152 -3.166 -0.014 25.82 + CO3-2 9.745e-11 8.551e-11 -10.011 -10.068 -0.057 -7.06 +H(0) 6.680e-33 + H2 3.340e-33 3.341e-33 -32.476 -32.476 0.000 28.52 +O(0) 3.849e-14 + O2 1.925e-14 1.925e-14 -13.716 -13.716 0.000 32.67 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(348 K, 116 atm) + + CH4(g) -95.19 -98.28 -3.08 CH4 + CO2(g) 1.88 -0.06 -1.94 CO2 Pressure 115.4 atm, phi 0.662 + H2(g) -29.29 -32.48 -3.18 H2 + H2O(g) -0.40 -0.01 0.39 H2O Pressure 1.0 atm, phi 0.383 + O2(g) -10.56 -13.72 -3.16 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 10. + +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 126.11 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 1.24e-01 liters/mole + P * Vm / RT: 0.54767 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.10 1.249e+02 0.640 7.021e+00 7.985e+00 9.642e-01 +H2O(g) 0.07 1.170e+00 0.344 6.365e-02 7.477e-02 1.111e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.016e+00 1.015e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.157 Charge balance + pe = 11.334 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 477 + Density (g/cm³) = 0.98799 + Volume (L) = 1.05600 + Activity of water = 0.984 + Ionic strength (mol/kgw) = 7.195e-04 + Mass of water (kg) = 9.986e-01 + Total alkalinity (eq/kg) = 1.220e-09 + Total CO2 (mol/kg) = 1.016e+00 + Temperature (°C) = 75.00 + Pressure (atm) = 126.11 + Electrical balance (eq) = -1.218e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 22 + Total H = 1.108629e+02 + Total O = 5.746101e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 7.195e-04 6.968e-04 -3.143 -3.157 -0.014 0.00 + OH- 3.317e-10 3.208e-10 -9.479 -9.494 -0.015 -4.87 + H2O 5.551e+01 9.836e-01 1.744 -0.007 0.000 18.38 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -97.826 -97.826 0.000 39.06 +C(4) 1.016e+00 + CO2 9.100e-01 9.102e-01 -0.041 -0.041 0.000 36.85 + (CO2)2 5.270e-02 5.271e-02 -1.278 -1.278 0.000 73.70 + HCO3- 7.195e-04 6.962e-04 -3.143 -3.157 -0.014 25.84 + CO3-2 9.863e-11 8.644e-11 -10.006 -10.063 -0.057 -6.95 +H(0) 8.526e-33 + H2 4.263e-33 4.264e-33 -32.370 -32.370 0.000 28.52 +O(0) 2.318e-14 + O2 1.159e-14 1.159e-14 -13.936 -13.936 0.000 32.64 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(348 K, 126 atm) + + CH4(g) -94.74 -97.83 -3.09 CH4 + CO2(g) 1.90 -0.04 -1.94 CO2 Pressure 124.9 atm, phi 0.640 + H2(g) -29.18 -32.37 -3.19 H2 + H2O(g) -0.40 -0.01 0.39 H2O Pressure 1.2 atm, phi 0.344 + O2(g) -10.78 -13.94 -3.16 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 11. + +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 135.84 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 1.11e-01 liters/mole + P * Vm / RT: 0.52593 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.13 1.345e+02 0.618 7.985e+00 8.954e+00 9.687e-01 +H2O(g) 0.12 1.308e+00 0.310 7.477e-02 8.703e-02 1.226e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.048e+00 1.046e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.149 Charge balance + pe = 11.266 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 486 + Density (g/cm³) = 0.98864 + Volume (L) = 1.05647 + Activity of water = 0.983 + Ionic strength (mol/kgw) = 7.332e-04 + Mass of water (kg) = 9.984e-01 + Total alkalinity (eq/kg) = 1.220e-09 + Total CO2 (mol/kg) = 1.048e+00 + Temperature (°C) = 75.00 + Pressure (atm) = 135.84 + Electrical balance (eq) = -1.218e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 25 + Total H = 1.108384e+02 + Total O = 5.751141e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 7.332e-04 7.099e-04 -3.135 -3.149 -0.014 0.00 + OH- 3.282e-10 3.172e-10 -9.484 -9.499 -0.015 -4.90 + H2O 5.551e+01 9.831e-01 1.744 -0.007 0.000 18.37 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -97.213 -97.213 0.000 39.06 +C(4) 1.048e+00 + CO2 9.356e-01 9.358e-01 -0.029 -0.029 0.000 36.83 + (CO2)2 5.571e-02 5.572e-02 -1.254 -1.254 0.000 73.66 + HCO3- 7.332e-04 7.092e-04 -3.135 -3.149 -0.014 25.86 + CO3-2 9.981e-11 8.737e-11 -10.001 -10.059 -0.058 -6.85 +H(0) 1.197e-32 + H2 5.983e-33 5.984e-33 -32.223 -32.223 0.000 28.51 +O(0) 1.155e-14 + O2 5.774e-15 5.775e-15 -14.239 -14.238 0.000 32.62 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(348 K, 136 atm) + + CH4(g) -94.12 -97.21 -3.09 CH4 + CO2(g) 1.92 -0.03 -1.95 CO2 Pressure 134.5 atm, phi 0.618 + H2(g) -29.03 -32.22 -3.19 H2 + H2O(g) -0.39 -0.01 0.39 H2O Pressure 1.3 atm, phi 0.310 + O2(g) -11.07 -14.24 -3.16 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 12. + +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 146.06 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 9.97e-02 liters/mole + P * Vm / RT: 0.50996 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.16 1.446e+02 0.598 8.954e+00 9.925e+00 9.712e-01 +H2O(g) 0.17 1.463e+00 0.278 8.703e-02 1.004e-01 1.338e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.077e+00 1.075e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.141 Charge balance + pe = 11.270 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 494 + Density (g/cm³) = 0.98930 + Volume (L) = 1.05681 + Activity of water = 0.983 + Ionic strength (mol/kgw) = 7.461e-04 + Mass of water (kg) = 9.982e-01 + Total alkalinity (eq/kg) = 1.221e-09 + Total CO2 (mol/kg) = 1.077e+00 + Temperature (°C) = 75.00 + Pressure (atm) = 146.06 + Electrical balance (eq) = -1.218e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 21 + Total H = 1.108116e+02 + Total O = 5.755567e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 7.461e-04 7.223e-04 -3.127 -3.141 -0.014 0.00 + OH- 3.252e-10 3.143e-10 -9.488 -9.503 -0.015 -4.94 + H2O 5.551e+01 9.827e-01 1.744 -0.008 0.000 18.36 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -97.179 -97.179 0.000 39.05 +C(4) 1.077e+00 + CO2 9.591e-01 9.592e-01 -0.018 -0.018 0.000 36.81 + (CO2)2 5.854e-02 5.855e-02 -1.233 -1.232 0.000 73.63 + HCO3- 7.461e-04 7.215e-04 -3.127 -3.142 -0.015 25.88 + CO3-2 1.010e-10 8.836e-11 -9.996 -10.054 -0.058 -6.74 +H(0) 1.205e-32 + H2 6.023e-33 6.024e-33 -32.220 -32.220 0.000 28.51 +O(0) 1.117e-14 + O2 5.587e-15 5.588e-15 -14.253 -14.253 0.000 32.59 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(348 K, 146 atm) + + CH4(g) -94.08 -97.18 -3.10 CH4 + CO2(g) 1.94 -0.02 -1.95 CO2 Pressure 144.6 atm, phi 0.598 + H2(g) -29.02 -32.22 -3.20 H2 + H2O(g) -0.39 -0.01 0.38 H2O Pressure 1.5 atm, phi 0.278 + O2(g) -11.08 -14.25 -3.17 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 13. + +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 157.24 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 9.08e-02 liters/mole + P * Vm / RT: 0.49981 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.19 1.556e+02 0.577 9.925e+00 1.090e+01 9.722e-01 +H2O(g) 0.21 1.640e+00 0.250 1.004e-01 1.149e-01 1.446e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.105e+00 1.103e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.134 Charge balance + pe = 11.336 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 502 + Density (g/cm³) = 0.98999 + Volume (L) = 1.05704 + Activity of water = 0.982 + Ionic strength (mol/kgw) = 7.591e-04 + Mass of water (kg) = 9.979e-01 + Total alkalinity (eq/kg) = 1.221e-09 + Total CO2 (mol/kg) = 1.105e+00 + Temperature (°C) = 75.00 + Pressure (atm) = 157.24 + Electrical balance (eq) = -1.218e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 21 + Total H = 1.107827e+02 + Total O = 5.759673e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 7.591e-04 7.346e-04 -3.120 -3.134 -0.014 0.00 + OH- 3.226e-10 3.117e-10 -9.491 -9.506 -0.015 -4.97 + H2O 5.551e+01 9.822e-01 1.744 -0.008 0.000 18.35 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -97.643 -97.643 0.000 39.05 +C(4) 1.105e+00 + CO2 9.816e-01 9.818e-01 -0.008 -0.008 0.000 36.79 + (CO2)2 6.132e-02 6.133e-02 -1.212 -1.212 0.000 73.59 + HCO3- 7.591e-04 7.339e-04 -3.120 -3.134 -0.015 25.90 + CO3-2 1.024e-10 8.944e-11 -9.990 -10.048 -0.059 -6.63 +H(0) 9.099e-33 + H2 4.549e-33 4.550e-33 -32.342 -32.342 0.000 28.50 +O(0) 1.917e-14 + O2 9.584e-15 9.586e-15 -14.018 -14.018 0.000 32.56 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(348 K, 157 atm) + + CH4(g) -94.54 -97.64 -3.11 CH4 + CO2(g) 1.95 -0.01 -1.96 CO2 Pressure 155.6 atm, phi 0.577 + H2(g) -29.14 -32.34 -3.20 H2 + H2O(g) -0.39 -0.01 0.38 H2O Pressure 1.6 atm, phi 0.250 + O2(g) -10.84 -14.02 -3.18 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 14. + +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 169.89 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 8.33e-02 liters/mole + P * Vm / RT: 0.49557 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.23 1.680e+02 0.555 1.090e+01 1.187e+01 9.722e-01 +H2O(g) 0.27 1.845e+00 0.224 1.149e-01 1.303e-01 1.547e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.133e+00 1.130e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.126 Charge balance + pe = 11.317 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 510 + Density (g/cm³) = 0.99075 + Volume (L) = 1.05719 + Activity of water = 0.982 + Ionic strength (mol/kgw) = 7.726e-04 + Mass of water (kg) = 9.976e-01 + Total alkalinity (eq/kg) = 1.221e-09 + Total CO2 (mol/kg) = 1.133e+00 + Temperature (°C) = 75.00 + Pressure (atm) = 169.89 + Electrical balance (eq) = -1.218e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 26 + Total H = 1.107517e+02 + Total O = 5.763684e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 7.726e-04 7.476e-04 -3.112 -3.126 -0.014 0.00 + OH- 3.204e-10 3.095e-10 -9.494 -9.509 -0.015 -5.01 + H2O 5.551e+01 9.818e-01 1.744 -0.008 0.000 18.34 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -97.430 -97.430 0.000 39.05 +C(4) 1.133e+00 + CO2 1.004e+00 1.004e+00 0.002 0.002 0.000 36.77 + (CO2)2 6.416e-02 6.417e-02 -1.193 -1.193 0.000 73.54 + HCO3- 7.726e-04 7.468e-04 -3.112 -3.127 -0.015 25.92 + CO3-2 1.039e-10 9.068e-11 -9.983 -10.042 -0.059 -6.50 +H(0) 1.014e-32 + H2 5.071e-33 5.072e-33 -32.295 -32.295 0.000 28.50 +O(0) 1.506e-14 + O2 7.530e-15 7.531e-15 -14.123 -14.123 0.000 32.53 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(348 K, 170 atm) + + CH4(g) -94.32 -97.43 -3.11 CH4 + CO2(g) 1.97 0.00 -1.97 CO2 Pressure 168.0 atm, phi 0.555 + H2(g) -29.09 -32.29 -3.21 H2 + H2O(g) -0.38 -0.01 0.38 H2O Pressure 1.8 atm, phi 0.224 + O2(g) -10.94 -14.12 -3.18 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 15. + +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 184.57 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 7.70e-02 liters/mole + P * Vm / RT: 0.49743 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.26 1.825e+02 0.533 1.187e+01 1.284e+01 9.714e-01 +H2O(g) 0.32 2.085e+00 0.200 1.303e-01 1.467e-01 1.639e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.162e+00 1.159e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.118 Charge balance + pe = 11.270 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 519 + Density (g/cm³) = 0.99159 + Volume (L) = 1.05726 + Activity of water = 0.981 + Ionic strength (mol/kgw) = 7.872e-04 + Mass of water (kg) = 9.973e-01 + Total alkalinity (eq/kg) = 1.220e-09 + Total CO2 (mol/kg) = 1.162e+00 + Temperature (°C) = 75.00 + Pressure (atm) = 184.57 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 28 + Total H = 1.107190e+02 + Total O = 5.767774e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 7.872e-04 7.615e-04 -3.104 -3.118 -0.014 0.00 + OH- 3.183e-10 3.074e-10 -9.497 -9.512 -0.015 -5.05 + H2O 5.551e+01 9.814e-01 1.744 -0.008 0.000 18.33 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -96.990 -96.990 0.000 39.05 +C(4) 1.162e+00 + CO2 1.027e+00 1.027e+00 0.012 0.012 0.000 36.75 + (CO2)2 6.714e-02 6.716e-02 -1.173 -1.173 0.000 73.49 + HCO3- 7.872e-04 7.607e-04 -3.104 -3.119 -0.015 25.95 + CO3-2 1.057e-10 9.213e-11 -9.976 -10.036 -0.060 -6.35 +H(0) 1.286e-32 + H2 6.432e-33 6.433e-33 -32.192 -32.192 0.000 28.49 +O(0) 9.102e-15 + O2 4.551e-15 4.552e-15 -14.342 -14.342 0.000 32.49 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(348 K, 185 atm) + + CH4(g) -93.87 -96.99 -3.12 CH4 + CO2(g) 1.99 0.01 -1.98 CO2 Pressure 182.5 atm, phi 0.533 + H2(g) -28.98 -32.19 -3.21 H2 + H2O(g) -0.38 -0.01 0.37 H2O Pressure 2.1 atm, phi 0.200 + O2(g) -11.15 -14.34 -3.19 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 16. + +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 201.89 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 7.16e-02 liters/mole + P * Vm / RT: 0.50567 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.30 1.995e+02 0.510 1.284e+01 1.381e+01 9.699e-01 +H2O(g) 0.37 2.368e+00 0.178 1.467e-01 1.639e-01 1.719e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.193e+00 1.189e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.110 Charge balance + pe = 11.175 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 529 + Density (g/cm³) = 0.99256 + Volume (L) = 1.05725 + Activity of water = 0.981 + Ionic strength (mol/kgw) = 8.033e-04 + Mass of water (kg) = 9.970e-01 + Total alkalinity (eq/kg) = 1.219e-09 + Total CO2 (mol/kg) = 1.193e+00 + Temperature (°C) = 75.00 + Pressure (atm) = 201.89 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 33 + Total H = 1.106846e+02 + Total O = 5.772083e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 8.033e-04 7.768e-04 -3.095 -3.110 -0.015 0.00 + OH- 3.165e-10 3.056e-10 -9.500 -9.515 -0.015 -5.11 + H2O 5.551e+01 9.809e-01 1.744 -0.008 0.000 18.32 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -96.158 -96.158 0.000 39.04 +C(4) 1.193e+00 + CO2 1.051e+00 1.052e+00 0.022 0.022 0.000 36.72 + (CO2)2 7.034e-02 7.036e-02 -1.153 -1.153 0.000 73.43 + HCO3- 8.033e-04 7.760e-04 -3.095 -3.110 -0.015 25.98 + CO3-2 1.078e-10 9.385e-11 -9.967 -10.028 -0.060 -6.17 +H(0) 2.041e-32 + H2 1.020e-32 1.021e-32 -31.991 -31.991 0.000 28.49 +O(0) 3.500e-15 + O2 1.750e-15 1.750e-15 -14.757 -14.757 0.000 32.45 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(348 K, 202 atm) + + CH4(g) -93.03 -96.16 -3.13 CH4 + CO2(g) 2.01 0.02 -1.99 CO2 Pressure 199.5 atm, phi 0.510 + H2(g) -28.77 -31.99 -3.22 H2 + H2O(g) -0.38 -0.01 0.37 H2O Pressure 2.4 atm, phi 0.178 + O2(g) -11.56 -14.76 -3.20 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 17. + +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 222.54 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 6.68e-02 liters/mole + P * Vm / RT: 0.52068 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.34 2.198e+02 0.487 1.381e+01 1.478e+01 9.679e-01 +H2O(g) 0.43 2.704e+00 0.158 1.639e-01 1.818e-01 1.784e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.225e+00 1.221e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.100 Charge balance + pe = 11.276 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 540 + Density (g/cm³) = 0.99368 + Volume (L) = 1.05716 + Activity of water = 0.980 + Ionic strength (mol/kgw) = 8.214e-04 + Mass of water (kg) = 9.967e-01 + Total alkalinity (eq/kg) = 1.219e-09 + Total CO2 (mol/kg) = 1.225e+00 + Temperature (°C) = 75.00 + Pressure (atm) = 222.54 + Electrical balance (eq) = -1.215e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 54 + Total H = 1.106489e+02 + Total O = 5.776726e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 8.214e-04 7.941e-04 -3.085 -3.100 -0.015 0.00 + OH- 3.150e-10 3.040e-10 -9.502 -9.517 -0.015 -5.17 + H2O 5.551e+01 9.804e-01 1.744 -0.009 0.000 18.30 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -96.894 -96.894 0.000 39.04 +C(4) 1.225e+00 + CO2 1.077e+00 1.077e+00 0.032 0.032 0.000 36.68 + (CO2)2 7.382e-02 7.383e-02 -1.132 -1.132 0.000 73.37 + HCO3- 8.214e-04 7.932e-04 -3.085 -3.101 -0.015 26.01 + CO3-2 1.103e-10 9.593e-11 -9.957 -10.018 -0.061 -5.97 +H(0) 1.310e-32 + H2 6.550e-33 6.551e-33 -32.184 -32.184 0.000 28.48 +O(0) 8.172e-15 + O2 4.086e-15 4.087e-15 -14.389 -14.389 0.000 32.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(348 K, 223 atm) + + CH4(g) -93.75 -96.89 -3.14 CH4 + CO2(g) 2.03 0.03 -2.00 CO2 Pressure 219.8 atm, phi 0.487 + H2(g) -28.96 -32.18 -3.23 H2 + H2O(g) -0.37 -0.01 0.36 H2O Pressure 2.7 atm, phi 0.158 + O2(g) -11.18 -14.39 -3.21 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 18. + +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 247.32 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 6.27e-02 liters/mole + P * Vm / RT: 0.54296 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.39 2.442e+02 0.464 1.478e+01 1.574e+01 9.655e-01 +H2O(g) 0.49 3.103e+00 0.140 1.818e-01 2.001e-01 1.830e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.260e+00 1.256e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.090 Charge balance + pe = 11.224 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 553 + Density (g/cm³) = 0.99500 + Volume (L) = 1.05696 + Activity of water = 0.980 + Ionic strength (mol/kgw) = 8.420e-04 + Mass of water (kg) = 9.964e-01 + Total alkalinity (eq/kg) = 1.219e-09 + Total CO2 (mol/kg) = 1.260e+00 + Temperature (°C) = 75.00 + Pressure (atm) = 247.32 + Electrical balance (eq) = -1.215e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 62 + Total H = 1.106123e+02 + Total O = 5.781801e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 8.420e-04 8.138e-04 -3.075 -3.090 -0.015 0.00 + OH- 3.138e-10 3.027e-10 -9.503 -9.519 -0.016 -5.24 + H2O 5.551e+01 9.799e-01 1.744 -0.009 0.000 18.28 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -96.398 -96.398 0.000 39.03 +C(4) 1.260e+00 + CO2 1.104e+00 1.105e+00 0.043 0.043 0.000 36.64 + (CO2)2 7.762e-02 7.764e-02 -1.110 -1.110 0.000 73.28 + HCO3- 8.420e-04 8.128e-04 -3.075 -3.090 -0.015 26.05 + CO3-2 1.134e-10 9.845e-11 -9.945 -10.007 -0.061 -5.72 +H(0) 1.703e-32 + H2 8.516e-33 8.518e-33 -32.070 -32.070 0.000 28.47 +O(0) 4.614e-15 + O2 2.307e-15 2.307e-15 -14.637 -14.637 0.000 32.34 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(348 K, 247 atm) + + CH4(g) -93.24 -96.40 -3.16 CH4 + CO2(g) 2.05 0.04 -2.01 CO2 Pressure 244.2 atm, phi 0.464 + H2(g) -28.83 -32.07 -3.24 H2 + H2O(g) -0.36 -0.01 0.35 H2O Pressure 3.1 atm, phi 0.140 + O2(g) -11.42 -14.64 -3.22 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 19. + +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 277.15 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 5.91e-02 liters/mole + P * Vm / RT: 0.57316 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.44 2.736e+02 0.441 1.574e+01 1.671e+01 9.628e-01 +H2O(g) 0.55 3.579e+00 0.123 2.001e-01 2.186e-01 1.854e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.298e+00 1.293e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.078 Charge balance + pe = 11.662 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 567 + Density (g/cm³) = 0.99654 + Volume (L) = 1.05663 + Activity of water = 0.979 + Ionic strength (mol/kgw) = 8.657e-04 + Mass of water (kg) = 9.960e-01 + Total alkalinity (eq/kg) = 1.220e-09 + Total CO2 (mol/kg) = 1.298e+00 + Temperature (°C) = 75.00 + Pressure (atm) = 277.15 + Electrical balance (eq) = -1.215e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 90 + Total H = 1.105752e+02 + Total O = 5.787395e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 8.657e-04 8.363e-04 -3.063 -3.078 -0.015 0.00 + OH- 3.130e-10 3.019e-10 -9.504 -9.520 -0.016 -5.33 + H2O 5.551e+01 9.793e-01 1.744 -0.009 0.000 18.26 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -99.808 -99.808 0.000 39.03 +C(4) 1.298e+00 + CO2 1.134e+00 1.134e+00 0.055 0.055 0.000 36.59 + (CO2)2 8.181e-02 8.183e-02 -1.087 -1.087 0.000 73.19 + HCO3- 8.657e-04 8.353e-04 -3.063 -3.078 -0.016 26.10 + CO3-2 1.171e-10 1.015e-10 -9.931 -9.993 -0.062 -5.43 +H(0) 2.330e-33 + H2 1.165e-33 1.165e-33 -32.934 -32.934 0.000 28.45 +O(0) 2.332e-13 + O2 1.166e-13 1.166e-13 -12.933 -12.933 0.000 32.27 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(348 K, 277 atm) + + CH4(g) -96.63 -99.81 -3.18 CH4 + CO2(g) 2.08 0.05 -2.03 CO2 Pressure 273.6 atm, phi 0.441 + H2(g) -29.68 -32.93 -3.25 H2 + H2O(g) -0.36 -0.01 0.35 H2O Pressure 3.6 atm, phi 0.123 + O2(g) -9.70 -12.93 -3.23 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 20. + +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 313.08 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 5.59e-02 liters/mole + P * Vm / RT: 0.61209 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.49 3.089e+02 0.420 1.671e+01 1.767e+01 9.598e-01 +H2O(g) 0.62 4.146e+00 0.109 2.186e-01 2.371e-01 1.851e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.339e+00 1.333e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.064 Charge balance + pe = 11.676 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 584 + Density (g/cm³) = 0.99835 + Volume (L) = 1.05615 + Activity of water = 0.979 + Ionic strength (mol/kgw) = 8.931e-04 + Mass of water (kg) = 9.957e-01 + Total alkalinity (eq/kg) = 1.220e-09 + Total CO2 (mol/kg) = 1.339e+00 + Temperature (°C) = 75.00 + Pressure (atm) = 313.08 + Electrical balance (eq) = -1.215e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 78 + Total H = 1.105382e+02 + Total O = 5.793584e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 8.931e-04 8.624e-04 -3.049 -3.064 -0.015 0.00 + OH- 3.129e-10 3.016e-10 -9.505 -9.521 -0.016 -5.43 + H2O 5.551e+01 9.787e-01 1.744 -0.009 0.000 18.23 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -99.821 -99.821 0.000 39.02 +C(4) 1.339e+00 + CO2 1.165e+00 1.166e+00 0.066 0.067 0.000 36.53 + (CO2)2 8.643e-02 8.645e-02 -1.063 -1.063 0.000 73.07 + HCO3- 8.931e-04 8.614e-04 -3.049 -3.065 -0.016 26.16 + CO3-2 1.217e-10 1.053e-10 -9.915 -9.978 -0.063 -5.09 +H(0) 2.244e-33 + H2 1.122e-33 1.122e-33 -32.950 -32.950 0.000 28.44 +O(0) 2.352e-13 + O2 1.176e-13 1.176e-13 -12.930 -12.929 0.000 32.18 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(348 K, 313 atm) + + CH4(g) -96.62 -99.82 -3.20 CH4 + CO2(g) 2.11 0.07 -2.05 CO2 Pressure 308.9 atm, phi 0.420 + H2(g) -29.68 -32.95 -3.27 H2 + H2O(g) -0.35 -0.01 0.34 H2O Pressure 4.1 atm, phi 0.109 + O2(g) -9.68 -12.93 -3.25 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 21. + +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 356.38 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 5.30e-02 liters/mole + P * Vm / RT: 0.66077 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.55 3.516e+02 0.401 1.767e+01 1.862e+01 9.566e-01 +H2O(g) 0.68 4.820e+00 0.096 2.371e-01 2.553e-01 1.819e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.383e+00 1.377e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.049 Charge balance + pe = 11.690 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 603 + Density (g/cm³) = 1.00048 + Volume (L) = 1.05549 + Activity of water = 0.978 + Ionic strength (mol/kgw) = 9.250e-04 + Mass of water (kg) = 9.954e-01 + Total alkalinity (eq/kg) = 1.220e-09 + Total CO2 (mol/kg) = 1.383e+00 + Temperature (°C) = 75.00 + Pressure (atm) = 356.38 + Electrical balance (eq) = -1.214e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 88 + Total H = 1.105018e+02 + Total O = 5.800438e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 9.250e-04 8.928e-04 -3.034 -3.049 -0.015 0.00 + OH- 3.136e-10 3.021e-10 -9.504 -9.520 -0.016 -5.54 + H2O 5.551e+01 9.780e-01 1.744 -0.010 0.000 18.20 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -99.830 -99.830 0.000 39.01 +C(4) 1.383e+00 + CO2 1.199e+00 1.199e+00 0.079 0.079 0.000 36.47 + (CO2)2 9.152e-02 9.154e-02 -1.038 -1.038 0.000 72.93 + HCO3- 9.250e-04 8.917e-04 -3.034 -3.050 -0.016 26.23 + CO3-2 1.273e-10 1.100e-10 -9.895 -9.959 -0.064 -4.69 +H(0) 2.154e-33 + H2 1.077e-33 1.077e-33 -32.968 -32.968 0.000 28.42 +O(0) 2.356e-13 + O2 1.178e-13 1.178e-13 -12.929 -12.929 0.000 32.08 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(348 K, 356 atm) + + CH4(g) -96.61 -99.83 -3.22 CH4 + CO2(g) 2.15 0.08 -2.07 CO2 Pressure 351.6 atm, phi 0.401 + H2(g) -29.68 -32.97 -3.29 H2 + H2O(g) -0.33 -0.01 0.32 H2O Pressure 4.8 atm, phi 0.096 + O2(g) -9.66 -12.93 -3.27 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 22. + +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 408.57 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 5.04e-02 liters/mole + P * Vm / RT: 0.72047 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.61 4.030e+02 0.385 1.862e+01 1.958e+01 9.533e-01 +H2O(g) 0.75 5.616e+00 0.085 2.553e-01 2.728e-01 1.752e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.430e+00 1.423e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.032 Charge balance + pe = 11.711 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 625 + Density (g/cm³) = 1.00298 + Volume (L) = 1.05459 + Activity of water = 0.977 + Ionic strength (mol/kgw) = 9.623e-04 + Mass of water (kg) = 9.951e-01 + Total alkalinity (eq/kg) = 1.220e-09 + Total CO2 (mol/kg) = 1.430e+00 + Temperature (°C) = 75.00 + Pressure (atm) = 408.57 + Electrical balance (eq) = -1.214e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 99 + Total H = 1.104668e+02 + Total O = 5.808018e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 9.623e-04 9.283e-04 -3.017 -3.032 -0.016 0.00 + OH- 3.154e-10 3.036e-10 -9.501 -9.518 -0.016 -5.68 + H2O 5.551e+01 9.773e-01 1.744 -0.010 0.000 18.16 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -99.875 -99.875 0.000 39.00 +C(4) 1.430e+00 + CO2 1.235e+00 1.236e+00 0.092 0.092 0.000 36.39 + (CO2)2 9.711e-02 9.713e-02 -1.013 -1.013 0.000 72.77 + HCO3- 9.623e-04 9.271e-04 -3.017 -3.033 -0.016 26.31 + CO3-2 1.343e-10 1.157e-10 -9.872 -9.937 -0.065 -4.21 +H(0) 2.012e-33 + H2 1.006e-33 1.006e-33 -32.997 -32.997 0.000 28.40 +O(0) 2.450e-13 + O2 1.225e-13 1.225e-13 -12.912 -12.912 0.000 31.97 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(348 K, 409 atm) + + CH4(g) -96.62 -99.88 -3.25 CH4 + CO2(g) 2.19 0.09 -2.10 CO2 Pressure 403.0 atm, phi 0.385 + H2(g) -29.69 -33.00 -3.31 H2 + H2O(g) -0.32 -0.01 0.31 H2O Pressure 5.6 atm, phi 0.085 + O2(g) -9.62 -12.91 -3.30 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 23. + +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 471.45 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 4.80e-02 liters/mole + P * Vm / RT: 0.79277 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.67 4.649e+02 0.372 1.958e+01 2.053e+01 9.500e-01 +H2O(g) 0.82 6.552e+00 0.076 2.728e-01 2.893e-01 1.646e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.481e+00 1.473e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.013 Charge balance + pe = 12.361 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 650 + Density (g/cm³) = 1.00591 + Volume (L) = 1.05341 + Activity of water = 0.977 + Ionic strength (mol/kgw) = 1.006e-03 + Mass of water (kg) = 9.948e-01 + Total alkalinity (eq/kg) = 1.220e-09 + Total CO2 (mol/kg) = 1.481e+00 + Temperature (°C) = 75.00 + Pressure (atm) = 471.45 + Electrical balance (eq) = -1.214e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 30 + Total H = 1.104339e+02 + Total O = 5.816380e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.006e-03 9.701e-04 -2.997 -3.013 -0.016 0.00 + OH- 3.186e-10 3.065e-10 -9.497 -9.514 -0.017 -5.84 + H2O 5.551e+01 9.766e-01 1.744 -0.010 0.000 18.11 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -104.949 -104.949 0.000 38.98 +C(4) 1.481e+00 + CO2 1.274e+00 1.274e+00 0.105 0.105 0.000 36.29 + (CO2)2 1.032e-01 1.033e-01 -0.986 -0.986 0.000 72.58 + HCO3- 1.006e-03 9.688e-04 -2.997 -3.014 -0.016 26.41 + CO3-2 1.429e-10 1.228e-10 -9.845 -9.911 -0.066 -3.66 +H(0) 1.033e-34 + H2 5.165e-35 5.166e-35 -34.287 -34.287 0.000 28.38 +O(0) 8.283e-11 + O2 4.141e-11 4.142e-11 -10.383 -10.383 0.000 31.83 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(348 K, 471 atm) + + CH4(g) -101.66 -104.95 -3.29 CH4 + CO2(g) 2.24 0.11 -2.13 CO2 Pressure 464.9 atm, phi 0.372 + H2(g) -30.95 -34.29 -3.34 H2 + H2O(g) -0.30 -0.01 0.29 H2O Pressure 6.6 atm, phi 0.076 + O2(g) -7.06 -10.38 -3.33 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 24. + +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 547.26 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 4.59e-02 liters/mole + P * Vm / RT: 0.87961 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.73 5.396e+02 0.364 2.053e+01 2.147e+01 9.466e-01 +H2O(g) 0.88 7.646e+00 0.068 2.893e-01 3.042e-01 1.496e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.535e+00 1.527e+00 + +----------------------------Description of solution---------------------------- + + pH = 2.992 Charge balance + pe = 12.382 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 680 + Density (g/cm³) = 1.00936 + Volume (L) = 1.05188 + Activity of water = 0.976 + Ionic strength (mol/kgw) = 1.058e-03 + Mass of water (kg) = 9.945e-01 + Total alkalinity (eq/kg) = 1.220e-09 + Total CO2 (mol/kg) = 1.535e+00 + Temperature (°C) = 75.00 + Pressure (atm) = 547.26 + Electrical balance (eq) = -1.213e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 18 + Total H = 1.104039e+02 + Total O = 5.825566e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.058e-03 1.020e-03 -2.975 -2.992 -0.016 0.00 + OH- 3.237e-10 3.112e-10 -9.490 -9.507 -0.017 -6.01 + H2O 5.551e+01 9.758e-01 1.744 -0.011 0.000 18.05 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -104.970 -104.970 0.000 38.96 +C(4) 1.535e+00 + CO2 1.314e+00 1.315e+00 0.119 0.119 0.000 36.18 + (CO2)2 1.099e-01 1.100e-01 -0.959 -0.959 0.000 72.36 + HCO3- 1.058e-03 1.018e-03 -2.975 -2.992 -0.017 26.52 + CO3-2 1.537e-10 1.316e-10 -9.813 -9.881 -0.067 -3.02 +H(0) 9.636e-35 + H2 4.818e-35 4.819e-35 -34.317 -34.317 0.000 28.36 +O(0) 8.286e-11 + O2 4.143e-11 4.144e-11 -10.383 -10.383 0.000 31.68 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(348 K, 547 atm) + + CH4(g) -101.63 -104.97 -3.34 CH4 + CO2(g) 2.29 0.12 -2.17 CO2 Pressure 539.6 atm, phi 0.364 + H2(g) -30.95 -34.32 -3.37 H2 + H2O(g) -0.28 -0.01 0.27 H2O Pressure 7.6 atm, phi 0.068 + O2(g) -7.02 -10.38 -3.36 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 25. + +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 638.76 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 4.40e-02 liters/mole + P * Vm / RT: 0.98350 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.80 6.298e+02 0.360 2.147e+01 2.242e+01 9.433e-01 +H2O(g) 0.95 8.913e+00 0.062 3.042e-01 3.172e-01 1.297e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.593e+00 1.584e+00 + +----------------------------Description of solution---------------------------- + + pH = 2.967 Charge balance + pe = 12.405 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 716 + Density (g/cm³) = 1.01339 + Volume (L) = 1.04992 + Activity of water = 0.975 + Ionic strength (mol/kgw) = 1.121e-03 + Mass of water (kg) = 9.943e-01 + Total alkalinity (eq/kg) = 1.220e-09 + Total CO2 (mol/kg) = 1.593e+00 + Temperature (°C) = 75.00 + Pressure (atm) = 638.76 + Electrical balance (eq) = -1.213e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 17 + Total H = 1.103780e+02 + Total O = 5.835609e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.121e-03 1.079e-03 -2.950 -2.967 -0.017 0.00 + OH- 3.315e-10 3.184e-10 -9.480 -9.497 -0.018 -6.22 + H2O 5.551e+01 9.749e-01 1.744 -0.011 0.000 17.99 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -104.998 -104.998 0.000 38.94 +C(4) 1.593e+00 + CO2 1.357e+00 1.357e+00 0.133 0.133 0.000 36.05 + (CO2)2 1.172e-01 1.173e-01 -0.931 -0.931 0.000 72.11 + HCO3- 1.121e-03 1.077e-03 -2.950 -2.968 -0.017 26.64 + CO3-2 1.672e-10 1.427e-10 -9.777 -9.845 -0.069 -2.28 +H(0) 8.863e-35 + H2 4.432e-35 4.433e-35 -34.353 -34.353 0.000 28.33 +O(0) 8.288e-11 + O2 4.144e-11 4.145e-11 -10.383 -10.382 0.000 31.50 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(348 K, 639 atm) + + CH4(g) -101.61 -105.00 -3.39 CH4 + CO2(g) 2.36 0.13 -2.22 CO2 Pressure 629.8 atm, phi 0.360 + H2(g) -30.95 -34.35 -3.41 H2 + H2O(g) -0.26 -0.01 0.25 H2O Pressure 8.9 atm, phi 0.062 + O2(g) -6.98 -10.38 -3.40 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 26. + +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 749.42 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 4.22e-02 liters/mole + P * Vm / RT: 1.10757 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.87 7.391e+02 0.363 2.242e+01 2.336e+01 9.402e-01 +H2O(g) 1.02 1.037e+01 0.057 3.172e-01 3.276e-01 1.043e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.653e+00 1.643e+00 + +----------------------------Description of solution---------------------------- + + pH = 2.939 Charge balance + pe = 12.431 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 758 + Density (g/cm³) = 1.01812 + Volume (L) = 1.04744 + Activity of water = 0.974 + Ionic strength (mol/kgw) = 1.196e-03 + Mass of water (kg) = 9.941e-01 + Total alkalinity (eq/kg) = 1.219e-09 + Total CO2 (mol/kg) = 1.653e+00 + Temperature (°C) = 75.00 + Pressure (atm) = 749.42 + Electrical balance (eq) = -1.212e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 23 + Total H = 1.103571e+02 + Total O = 5.846520e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.196e-03 1.150e-03 -2.922 -2.939 -0.017 0.00 + OH- 3.429e-10 3.290e-10 -9.465 -9.483 -0.018 -6.44 + H2O 5.551e+01 9.740e-01 1.744 -0.011 0.000 17.91 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -105.034 -105.034 0.000 38.91 +C(4) 1.653e+00 + CO2 1.402e+00 1.402e+00 0.147 0.147 0.000 35.91 + (CO2)2 1.251e-01 1.251e-01 -0.903 -0.903 0.000 71.82 + HCO3- 1.196e-03 1.148e-03 -2.922 -2.940 -0.018 26.79 + CO3-2 1.843e-10 1.567e-10 -9.734 -9.805 -0.070 -1.43 +H(0) 8.015e-35 + H2 4.007e-35 4.009e-35 -34.397 -34.397 0.000 28.29 +O(0) 8.291e-11 + O2 4.145e-11 4.146e-11 -10.382 -10.382 0.000 31.30 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(348 K, 749 atm) + + CH4(g) -101.58 -105.03 -3.46 CH4 + CO2(g) 2.43 0.15 -2.28 CO2 Pressure 739.1 atm, phi 0.363 + H2(g) -30.94 -34.40 -3.45 H2 + H2O(g) -0.23 -0.01 0.22 H2O Pressure 10.4 atm, phi 0.057 + O2(g) -6.93 -10.38 -3.45 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 27. + +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 883.69 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 4.06e-02 liters/mole + P * Vm / RT: 1.25589 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.94 8.717e+02 0.375 2.336e+01 2.429e+01 9.375e-01 +H2O(g) 1.08 1.202e+01 0.053 3.276e-01 3.349e-01 7.290e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.716e+00 1.706e+00 + +----------------------------Description of solution---------------------------- + + pH = 2.908 Charge balance + pe = 12.460 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 808 + Density (g/cm³) = 1.02365 + Volume (L) = 1.04434 + Activity of water = 0.973 + Ionic strength (mol/kgw) = 1.288e-03 + Mass of water (kg) = 9.939e-01 + Total alkalinity (eq/kg) = 1.219e-09 + Total CO2 (mol/kg) = 1.716e+00 + Temperature (°C) = 75.00 + Pressure (atm) = 883.69 + Electrical balance (eq) = -1.212e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 27 + Total H = 1.103426e+02 + Total O = 5.858289e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.288e-03 1.237e-03 -2.890 -2.908 -0.017 0.00 + OH- 3.594e-10 3.444e-10 -9.444 -9.463 -0.019 -6.70 + H2O 5.551e+01 9.731e-01 1.744 -0.012 0.000 17.82 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -105.080 -105.079 0.000 38.88 +C(4) 1.716e+00 + CO2 1.448e+00 1.448e+00 0.161 0.161 0.000 35.74 + (CO2)2 1.335e-01 1.335e-01 -0.875 -0.875 0.000 71.48 + HCO3- 1.288e-03 1.235e-03 -2.890 -2.908 -0.018 26.96 + CO3-2 2.062e-10 1.746e-10 -9.686 -9.758 -0.072 -0.46 +H(0) 7.098e-35 + H2 3.549e-35 3.550e-35 -34.450 -34.450 0.000 28.26 +O(0) 8.292e-11 + O2 4.146e-11 4.147e-11 -10.382 -10.382 0.000 31.07 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(348 K, 884 atm) + + CH4(g) -101.54 -105.08 -3.53 CH4 + CO2(g) 2.51 0.16 -2.35 CO2 Pressure 871.7 atm, phi 0.375 + H2(g) -30.94 -34.45 -3.51 H2 + H2O(g) -0.20 -0.01 0.18 H2O Pressure 12.0 atm, phi 0.053 + O2(g) -6.87 -10.38 -3.52 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 28. + +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 1047.35 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 3.91e-02 liters/mole + P * Vm / RT: 1.43383 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 3.01 1.033e+03 0.398 2.429e+01 2.523e+01 9.354e-01 +H2O(g) 1.14 1.386e+01 0.051 3.349e-01 3.384e-01 3.492e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.781e+00 1.770e+00 + +----------------------------Description of solution---------------------------- + + pH = 2.872 Charge balance + pe = 12.493 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 869 + Density (g/cm³) = 1.03011 + Volume (L) = 1.04049 + Activity of water = 0.972 + Ionic strength (mol/kgw) = 1.401e-03 + Mass of water (kg) = 9.939e-01 + Total alkalinity (eq/kg) = 1.218e-09 + Total CO2 (mol/kg) = 1.781e+00 + Temperature (°C) = 75.00 + Pressure (atm) = 1047.35 + Electrical balance (eq) = -1.211e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 31 + Total H = 1.103356e+02 + Total O = 5.870864e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.401e-03 1.344e-03 -2.854 -2.872 -0.018 0.00 + OH- 3.833e-10 3.668e-10 -9.416 -9.436 -0.019 -6.98 + H2O 5.551e+01 9.721e-01 1.744 -0.012 0.000 17.72 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -105.138 -105.138 0.000 38.84 +C(4) 1.781e+00 + CO2 1.495e+00 1.496e+00 0.175 0.175 0.000 35.55 + (CO2)2 1.423e-01 1.424e-01 -0.847 -0.847 0.000 71.10 + HCO3- 1.401e-03 1.342e-03 -2.854 -2.872 -0.019 27.15 + CO3-2 2.347e-10 1.976e-10 -9.630 -9.704 -0.075 0.64 +H(0) 6.125e-35 + H2 3.063e-35 3.064e-35 -34.514 -34.514 0.000 28.21 +O(0) 8.292e-11 + O2 4.146e-11 4.147e-11 -10.382 -10.382 0.000 30.82 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(348 K, 1047 atm) + + CH4(g) -101.51 -105.14 -3.63 CH4 + CO2(g) 2.61 0.17 -2.44 CO2 Pressure 1033.5 atm, phi 0.398 + H2(g) -30.93 -34.51 -3.58 H2 + H2O(g) -0.15 -0.01 0.14 H2O Pressure 13.9 atm, phi 0.051 + O2(g) -6.79 -10.38 -3.59 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 4. +------------------------------------ + + USE solution 1 + USE gas_phase 1 + USE reaction 1 + REACTION_TEMPERATURE 4 + 100 + USER_GRAPH 2 + -headings 100C + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass), +but is not in solution or other phases. +Using solution 1. +Using gas phase 1. +Using temperature 4. +Using reaction 1. + +Reaction 1. + + 0.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 1.00 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 3.04e+01 liters/mole + P * Vm / RT: 0.99132 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) -99.99 0.000e+00 0.398 0.000e+00 0.000e+00 0.000e+00 +H2O(g) -0.00 9.971e-01 0.991 0.000e+00 3.285e-02 3.285e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Pure water + +----------------------------Description of solution---------------------------- + + pH = 6.120 Charge balance + pe = 6.720 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 0 + Density (g/cm³) = 0.95835 + Volume (L) = 1.04285 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 7.610e-07 + Mass of water (kg) = 9.994e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 100.00 + Pressure (atm) = 1.00 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.08 + Iterations = 23 + Total H = 1.109467e+02 + Total O = 5.547337e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 7.616e-07 7.607e-07 -6.118 -6.119 -0.001 -5.96 + H+ 7.604e-07 7.594e-07 -6.119 -6.120 -0.001 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.80 +H(0) 1.629e-29 + H2 8.146e-30 8.146e-30 -29.089 -29.089 0.000 28.57 +O(0) 2.746e-15 + O2 1.373e-15 1.373e-15 -14.862 -14.862 0.000 33.90 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(373 K, 1 atm) + + H2(g) -25.99 -29.09 -3.10 H2 + H2O(g) -0.00 -0.00 0.00 H2O Pressure 1.0 atm, phi 0.991 + O2(g) -11.75 -14.86 -3.11 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 2. + +Using solution 1. +Using gas phase 1. +Using temperature 4. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 23.39 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 1.22e+00 liters/mole + P * Vm / RT: 0.93368 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.35 2.225e+01 0.939 0.000e+00 7.783e-01 7.783e-01 +H2O(g) 0.06 1.139e+00 0.877 3.285e-02 3.984e-02 6.990e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 2.218e-01 2.217e-01 + +----------------------------Description of solution---------------------------- + + pH = 3.545 Charge balance + pe = 9.293 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 231 + Density (g/cm³) = 0.96086 + Volume (L) = 1.05014 + Activity of water = 0.996 + Ionic strength (mol/kgw) = 2.919e-04 + Mass of water (kg) = 9.993e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 2.218e-01 + Temperature (°C) = 100.00 + Pressure (atm) = 23.39 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 31 + Total H = 1.109328e+02 + Total O = 5.590968e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 2.919e-04 2.854e-04 -3.535 -3.545 -0.010 0.00 + OH- 2.101e-09 2.053e-09 -8.678 -8.688 -0.010 -6.03 + H2O 5.551e+01 9.963e-01 1.744 -0.002 0.000 18.78 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -87.885 -87.885 0.000 41.03 +C(4) 2.218e-01 + CO2 2.131e-01 2.131e-01 -0.671 -0.671 0.000 38.83 + (CO2)2 4.215e-03 4.215e-03 -2.375 -2.375 0.000 77.65 + HCO3- 2.919e-04 2.853e-04 -3.535 -3.545 -0.010 24.74 + CO3-2 7.879e-11 7.191e-11 -10.104 -10.143 -0.040 -13.79 +H(0) 1.613e-29 + H2 8.066e-30 8.066e-30 -29.093 -29.093 0.000 28.56 +O(0) 2.673e-15 + O2 1.336e-15 1.336e-15 -14.874 -14.874 0.000 33.82 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(373 K, 23 atm) + + CH4(g) -84.87 -87.88 -3.02 CH4 + CO2(g) 1.32 -0.67 -1.99 CO2 Pressure 22.3 atm, phi 0.939 + H2(g) -25.98 -29.09 -3.11 H2 + H2O(g) -0.00 -0.00 -0.00 H2O Pressure 1.1 atm, phi 0.877 + O2(g) -11.75 -14.87 -3.13 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 3. + +Using solution 1. +Using gas phase 1. +Using temperature 4. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 44.15 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 6.08e-01 liters/mole + P * Vm / RT: 0.87719 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.63 4.285e+01 0.888 7.783e-01 1.595e+00 8.171e-01 +H2O(g) 0.11 1.294e+00 0.779 3.984e-02 4.816e-02 8.320e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 4.049e-01 4.045e-01 + +----------------------------Description of solution---------------------------- + + pH = 3.416 Charge balance + pe = 9.452 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 311 + Density (g/cm³) = 0.96303 + Volume (L) = 1.05598 + Activity of water = 0.993 + Ionic strength (mol/kgw) = 3.938e-04 + Mass of water (kg) = 9.991e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 4.049e-01 + Temperature (°C) = 100.00 + Pressure (atm) = 44.15 + Electrical balance (eq) = -1.215e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 29 + Total H = 1.109161e+02 + Total O = 5.626716e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 3.938e-04 3.838e-04 -3.405 -3.416 -0.011 0.00 + OH- 1.590e-09 1.548e-09 -8.799 -8.810 -0.012 -6.11 + H2O 5.551e+01 9.933e-01 1.744 -0.003 0.000 18.76 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -87.885 -87.885 0.000 41.01 +C(4) 4.049e-01 + CO2 3.780e-01 3.780e-01 -0.423 -0.422 0.000 38.77 + (CO2)2 1.326e-02 1.326e-02 -1.877 -1.877 0.000 77.53 + HCO3- 3.938e-04 3.836e-04 -3.405 -3.416 -0.011 24.81 + CO3-2 8.198e-11 7.378e-11 -10.086 -10.132 -0.046 -13.47 +H(0) 1.378e-29 + H2 6.889e-30 6.889e-30 -29.162 -29.162 0.000 28.55 +O(0) 3.513e-15 + O2 1.757e-15 1.757e-15 -14.755 -14.755 0.000 33.76 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(373 K, 44 atm) + + CH4(g) -84.86 -87.89 -3.03 CH4 + CO2(g) 1.58 -0.42 -2.00 CO2 Pressure 42.9 atm, phi 0.888 + H2(g) -26.04 -29.16 -3.12 H2 + H2O(g) 0.00 -0.00 -0.01 H2O Pressure 1.3 atm, phi 0.779 + O2(g) -11.62 -14.76 -3.14 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 4. + +Using solution 1. +Using gas phase 1. +Using temperature 4. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 63.31 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 3.99e-01 liters/mole + P * Vm / RT: 0.82548 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.79 6.185e+01 0.844 1.595e+00 2.447e+00 8.514e-01 +H2O(g) 0.17 1.465e+00 0.695 4.816e-02 5.795e-02 9.787e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.538e-01 5.532e-01 + +----------------------------Description of solution---------------------------- + + pH = 3.349 Charge balance + pe = 9.639 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 363 + Density (g/cm³) = 0.96489 + Volume (L) = 1.06054 + Activity of water = 0.991 + Ionic strength (mol/kgw) = 4.606e-04 + Mass of water (kg) = 9.989e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 5.538e-01 + Temperature (°C) = 100.00 + Pressure (atm) = 63.31 + Electrical balance (eq) = -1.215e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 28 + Total H = 1.108965e+02 + Total O = 5.655461e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 4.606e-04 4.480e-04 -3.337 -3.349 -0.012 0.00 + OH- 1.384e-09 1.344e-09 -8.859 -8.872 -0.013 -6.19 + H2O 5.551e+01 9.910e-01 1.744 -0.004 0.000 18.74 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -88.732 -88.732 0.000 40.98 +C(4) 5.538e-01 + CO2 5.058e-01 5.059e-01 -0.296 -0.296 0.000 38.71 + (CO2)2 2.375e-02 2.375e-02 -1.624 -1.624 0.000 77.42 + HCO3- 4.606e-04 4.477e-04 -3.337 -3.349 -0.012 24.86 + CO3-2 8.461e-11 7.552e-11 -10.073 -10.122 -0.049 -13.18 +H(0) 7.767e-30 + H2 3.883e-30 3.884e-30 -29.411 -29.411 0.000 28.54 +O(0) 1.064e-14 + O2 5.320e-15 5.321e-15 -14.274 -14.274 0.000 33.69 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(373 K, 63 atm) + + CH4(g) -85.69 -88.73 -3.04 CH4 + CO2(g) 1.72 -0.30 -2.01 CO2 Pressure 61.8 atm, phi 0.844 + H2(g) -26.28 -29.41 -3.13 H2 + H2O(g) 0.01 -0.00 -0.01 H2O Pressure 1.5 atm, phi 0.695 + O2(g) -11.13 -14.27 -3.14 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 5. + +Using solution 1. +Using gas phase 1. +Using temperature 4. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 81.00 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 2.94e-01 liters/mole + P * Vm / RT: 0.77892 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.90 7.935e+01 0.805 2.447e+00 3.327e+00 8.800e-01 +H2O(g) 0.22 1.653e+00 0.621 5.795e-02 6.931e-02 1.136e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 6.740e-01 6.731e-01 + +----------------------------Description of solution---------------------------- + + pH = 3.306 Charge balance + pe = 9.728 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 400 + Density (g/cm³) = 0.96649 + Volume (L) = 1.06404 + Activity of water = 0.989 + Ionic strength (mol/kgw) = 5.088e-04 + Mass of water (kg) = 9.987e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 6.740e-01 + Temperature (°C) = 100.00 + Pressure (atm) = 81.00 + Electrical balance (eq) = -1.215e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 27 + Total H = 1.108738e+02 + Total O = 5.678319e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 5.088e-04 4.943e-04 -3.293 -3.306 -0.013 0.00 + OH- 1.272e-09 1.234e-09 -8.896 -8.909 -0.013 -6.27 + H2O 5.551e+01 9.891e-01 1.744 -0.005 0.000 18.72 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -89.029 -89.029 0.000 40.96 +C(4) 6.740e-01 + CO2 6.054e-01 6.055e-01 -0.218 -0.218 0.000 38.66 + (CO2)2 3.402e-02 3.403e-02 -1.468 -1.468 0.000 77.32 + HCO3- 5.088e-04 4.939e-04 -3.293 -3.306 -0.013 24.91 + CO3-2 8.690e-11 7.715e-11 -10.061 -10.113 -0.052 -12.92 +H(0) 6.186e-30 + H2 3.093e-30 3.093e-30 -29.510 -29.510 0.000 28.53 +O(0) 1.621e-14 + O2 8.103e-15 8.103e-15 -14.091 -14.091 0.000 33.64 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(373 K, 81 atm) + + CH4(g) -85.98 -89.03 -3.05 CH4 + CO2(g) 1.81 -0.22 -2.02 CO2 Pressure 79.3 atm, phi 0.805 + H2(g) -26.38 -29.51 -3.13 H2 + H2O(g) 0.01 -0.00 -0.02 H2O Pressure 1.7 atm, phi 0.621 + O2(g) -10.94 -14.09 -3.15 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 6. + +Using solution 1. +Using gas phase 1. +Using temperature 4. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 97.41 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 2.32e-01 liters/mole + P * Vm / RT: 0.73772 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.98 9.555e+01 0.771 3.327e+00 4.230e+00 9.029e-01 +H2O(g) 0.27 1.859e+00 0.557 6.931e-02 8.231e-02 1.301e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 7.714e-01 7.702e-01 + +----------------------------Description of solution---------------------------- + + pH = 3.276 Charge balance + pe = 9.750 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 429 + Density (g/cm³) = 0.96788 + Volume (L) = 1.06668 + Activity of water = 0.988 + Ionic strength (mol/kgw) = 5.455e-04 + Mass of water (kg) = 9.985e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 7.714e-01 + Temperature (°C) = 100.00 + Pressure (atm) = 97.41 + Electrical balance (eq) = -1.214e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 26 + Total H = 1.108478e+02 + Total O = 5.696437e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 5.455e-04 5.295e-04 -3.263 -3.276 -0.013 0.00 + OH- 1.203e-09 1.166e-09 -8.920 -8.933 -0.014 -6.33 + H2O 5.551e+01 9.876e-01 1.744 -0.005 0.000 18.71 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -88.923 -88.923 0.000 40.94 +C(4) 7.714e-01 + CO2 6.840e-01 6.841e-01 -0.165 -0.165 0.000 38.62 + (CO2)2 4.343e-02 4.343e-02 -1.362 -1.362 0.000 77.23 + HCO3- 5.455e-04 5.290e-04 -3.263 -3.277 -0.013 24.96 + CO3-2 8.897e-11 7.868e-11 -10.051 -10.104 -0.053 -12.68 +H(0) 6.311e-30 + H2 3.155e-30 3.156e-30 -29.501 -29.501 0.000 28.52 +O(0) 1.509e-14 + O2 7.544e-15 7.545e-15 -14.122 -14.122 0.000 33.58 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(373 K, 97 atm) + + CH4(g) -85.86 -88.92 -3.06 CH4 + CO2(g) 1.87 -0.16 -2.03 CO2 Pressure 95.5 atm, phi 0.771 + H2(g) -26.36 -29.50 -3.14 H2 + H2O(g) 0.02 -0.01 -0.02 H2O Pressure 1.9 atm, phi 0.557 + O2(g) -10.96 -14.12 -3.16 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 7. + +Using solution 1. +Using gas phase 1. +Using temperature 4. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 112.79 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 1.91e-01 liters/mole + P * Vm / RT: 0.70196 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.04 1.107e+02 0.741 4.230e+00 5.150e+00 9.205e-01 +H2O(g) 0.32 2.085e+00 0.501 8.231e-02 9.701e-02 1.470e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 8.512e-01 8.497e-01 + +----------------------------Description of solution---------------------------- + + pH = 3.254 Charge balance + pe = 9.727 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 451 + Density (g/cm³) = 0.96910 + Volume (L) = 1.06867 + Activity of water = 0.986 + Ionic strength (mol/kgw) = 5.747e-04 + Mass of water (kg) = 9.982e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 8.512e-01 + Temperature (°C) = 100.00 + Pressure (atm) = 112.79 + Electrical balance (eq) = -1.214e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 25 + Total H = 1.108184e+02 + Total O = 5.710863e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 5.747e-04 5.574e-04 -3.241 -3.254 -0.013 0.00 + OH- 1.157e-09 1.120e-09 -8.937 -8.951 -0.014 -6.40 + H2O 5.551e+01 9.864e-01 1.744 -0.006 0.000 18.70 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -88.525 -88.525 0.000 40.93 +C(4) 8.512e-01 + CO2 7.470e-01 7.471e-01 -0.127 -0.127 0.000 38.57 + (CO2)2 5.180e-02 5.181e-02 -1.286 -1.286 0.000 77.15 + HCO3- 5.747e-04 5.569e-04 -3.241 -3.254 -0.014 25.00 + CO3-2 9.088e-11 8.013e-11 -10.042 -10.096 -0.055 -12.47 +H(0) 7.686e-30 + H2 3.843e-30 3.844e-30 -29.415 -29.415 0.000 28.52 +O(0) 9.880e-15 + O2 4.940e-15 4.941e-15 -14.306 -14.306 0.000 33.54 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(373 K, 113 atm) + + CH4(g) -85.46 -88.52 -3.07 CH4 + CO2(g) 1.91 -0.13 -2.04 CO2 Pressure 110.7 atm, phi 0.741 + H2(g) -26.27 -29.42 -3.15 H2 + H2O(g) 0.02 -0.01 -0.02 H2O Pressure 2.1 atm, phi 0.501 + O2(g) -11.14 -14.31 -3.17 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 8. + +Using solution 1. +Using gas phase 1. +Using temperature 4. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 127.46 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 1.61e-01 liters/mole + P * Vm / RT: 0.67165 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.10 1.251e+02 0.714 5.150e+00 6.084e+00 9.337e-01 +H2O(g) 0.37 2.333e+00 0.451 9.701e-02 1.134e-01 1.641e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 9.179e-01 9.161e-01 + +----------------------------Description of solution---------------------------- + + pH = 3.236 Charge balance + pe = 9.618 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 469 + Density (g/cm³) = 0.97021 + Volume (L) = 1.07015 + Activity of water = 0.985 + Ionic strength (mol/kgw) = 5.989e-04 + Mass of water (kg) = 9.979e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 9.179e-01 + Temperature (°C) = 100.00 + Pressure (atm) = 127.46 + Electrical balance (eq) = -1.214e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 25 + Total H = 1.107856e+02 + Total O = 5.722490e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 5.989e-04 5.805e-04 -3.223 -3.236 -0.014 0.00 + OH- 1.124e-09 1.088e-09 -8.949 -8.963 -0.014 -6.46 + H2O 5.551e+01 9.854e-01 1.744 -0.006 0.000 18.68 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -87.493 -87.493 0.000 40.91 +C(4) 9.179e-01 + CO2 7.989e-01 7.990e-01 -0.098 -0.097 0.000 38.53 + (CO2)2 5.924e-02 5.925e-02 -1.227 -1.227 0.000 77.07 + HCO3- 5.989e-04 5.800e-04 -3.223 -3.237 -0.014 25.04 + CO3-2 9.268e-11 8.152e-11 -10.033 -10.089 -0.056 -12.26 +H(0) 1.356e-29 + H2 6.781e-30 6.782e-30 -29.169 -29.169 0.000 28.51 +O(0) 3.088e-15 + O2 1.544e-15 1.544e-15 -14.811 -14.811 0.000 33.49 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(373 K, 127 atm) + + CH4(g) -84.42 -87.49 -3.08 CH4 + CO2(g) 1.95 -0.10 -2.05 CO2 Pressure 125.1 atm, phi 0.714 + H2(g) -26.02 -29.17 -3.15 H2 + H2O(g) 0.02 -0.01 -0.03 H2O Pressure 2.3 atm, phi 0.451 + O2(g) -11.64 -14.81 -3.17 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 9. + +Using solution 1. +Using gas phase 1. +Using temperature 4. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 141.77 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 1.40e-01 liters/mole + P * Vm / RT: 0.64676 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.14 1.392e+02 0.689 6.084e+00 7.027e+00 9.432e-01 +H2O(g) 0.42 2.605e+00 0.407 1.134e-01 1.315e-01 1.811e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 9.752e-01 9.729e-01 + +----------------------------Description of solution---------------------------- + + pH = 3.222 Charge balance + pe = 9.676 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 485 + Density (g/cm³) = 0.97124 + Volume (L) = 1.07126 + Activity of water = 0.985 + Ionic strength (mol/kgw) = 6.197e-04 + Mass of water (kg) = 9.976e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 9.752e-01 + Temperature (°C) = 100.00 + Pressure (atm) = 141.77 + Electrical balance (eq) = -1.214e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 29 + Total H = 1.107494e+02 + Total O = 5.732045e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 6.197e-04 6.004e-04 -3.208 -3.222 -0.014 0.00 + OH- 1.099e-09 1.064e-09 -8.959 -8.973 -0.014 -6.51 + H2O 5.551e+01 9.845e-01 1.744 -0.007 0.000 18.67 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -87.822 -87.822 0.000 40.89 +C(4) 9.752e-01 + CO2 8.427e-01 8.429e-01 -0.074 -0.074 0.000 38.49 + (CO2)2 6.592e-02 6.593e-02 -1.181 -1.181 0.000 76.99 + HCO3- 6.197e-04 5.998e-04 -3.208 -3.222 -0.014 25.08 + CO3-2 9.442e-11 8.289e-11 -10.025 -10.081 -0.057 -12.07 +H(0) 1.097e-29 + H2 5.487e-30 5.487e-30 -29.261 -29.261 0.000 28.50 +O(0) 4.593e-15 + O2 2.297e-15 2.297e-15 -14.639 -14.639 0.000 33.45 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(373 K, 142 atm) + + CH4(g) -84.74 -87.82 -3.09 CH4 + CO2(g) 1.98 -0.07 -2.06 CO2 Pressure 139.2 atm, phi 0.689 + H2(g) -26.10 -29.26 -3.16 H2 + H2O(g) 0.03 -0.01 -0.03 H2O Pressure 2.6 atm, phi 0.407 + O2(g) -11.46 -14.64 -3.18 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 10. + +Using solution 1. +Using gas phase 1. +Using temperature 4. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 156.12 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 1.23e-01 liters/mole + P * Vm / RT: 0.62725 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.19 1.532e+02 0.666 7.027e+00 7.977e+00 9.498e-01 +H2O(g) 0.46 2.906e+00 0.368 1.315e-01 1.513e-01 1.977e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.026e+00 1.023e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.209 Charge balance + pe = 9.776 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 498 + Density (g/cm³) = 0.97222 + Volume (L) = 1.07208 + Activity of water = 0.984 + Ionic strength (mol/kgw) = 6.383e-04 + Mass of water (kg) = 9.973e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 1.026e+00 + Temperature (°C) = 100.00 + Pressure (atm) = 156.12 + Electrical balance (eq) = -1.214e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 26 + Total H = 1.107098e+02 + Total O = 5.740106e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 6.383e-04 6.181e-04 -3.195 -3.209 -0.014 0.00 + OH- 1.080e-09 1.045e-09 -8.966 -8.981 -0.015 -6.57 + H2O 5.551e+01 9.838e-01 1.744 -0.007 0.000 18.66 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -88.507 -88.507 0.000 40.88 +C(4) 1.026e+00 + CO2 8.811e-01 8.812e-01 -0.055 -0.055 0.000 38.46 + (CO2)2 7.207e-02 7.208e-02 -1.142 -1.142 0.000 76.91 + HCO3- 6.383e-04 6.176e-04 -3.195 -3.209 -0.014 25.11 + CO3-2 9.617e-11 8.428e-11 -10.017 -10.074 -0.057 -11.87 +H(0) 7.247e-30 + H2 3.624e-30 3.624e-30 -29.441 -29.441 0.000 28.50 +O(0) 1.026e-14 + O2 5.129e-15 5.130e-15 -14.290 -14.290 0.000 33.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(373 K, 156 atm) + + CH4(g) -85.41 -88.51 -3.09 CH4 + CO2(g) 2.01 -0.05 -2.06 CO2 Pressure 153.2 atm, phi 0.666 + H2(g) -26.28 -29.44 -3.16 H2 + H2O(g) 0.03 -0.01 -0.04 H2O Pressure 2.9 atm, phi 0.368 + O2(g) -11.10 -14.29 -3.19 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 11. + +Using solution 1. +Using gas phase 1. +Using temperature 4. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 170.91 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 1.10e-01 liters/mole + P * Vm / RT: 0.61310 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.22 1.677e+02 0.645 7.977e+00 8.931e+00 9.542e-01 +H2O(g) 0.51 3.242e+00 0.332 1.513e-01 1.727e-01 2.137e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.072e+00 1.069e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.197 Charge balance + pe = 9.830 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 511 + Density (g/cm³) = 0.97320 + Volume (L) = 1.07268 + Activity of water = 0.983 + Ionic strength (mol/kgw) = 6.556e-04 + Mass of water (kg) = 9.969e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 1.072e+00 + Temperature (°C) = 100.00 + Pressure (atm) = 170.91 + Electrical balance (eq) = -1.213e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 27 + Total H = 1.106671e+02 + Total O = 5.747128e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 6.556e-04 6.347e-04 -3.183 -3.197 -0.014 0.00 + OH- 1.065e-09 1.029e-09 -8.973 -8.987 -0.015 -6.63 + H2O 5.551e+01 9.831e-01 1.744 -0.007 0.000 18.64 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -88.838 -88.838 0.000 40.86 +C(4) 1.072e+00 + CO2 9.158e-01 9.160e-01 -0.038 -0.038 0.000 38.42 + (CO2)2 7.786e-02 7.787e-02 -1.109 -1.109 0.000 76.83 + HCO3- 6.556e-04 6.341e-04 -3.183 -3.198 -0.014 25.15 + CO3-2 9.797e-11 8.572e-11 -10.009 -10.067 -0.058 -11.67 +H(0) 5.877e-30 + H2 2.939e-30 2.939e-30 -29.532 -29.532 0.000 28.49 +O(0) 1.518e-14 + O2 7.591e-15 7.592e-15 -14.120 -14.120 0.000 33.36 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(373 K, 171 atm) + + CH4(g) -85.74 -88.84 -3.10 CH4 + CO2(g) 2.03 -0.04 -2.07 CO2 Pressure 167.7 atm, phi 0.645 + H2(g) -26.36 -29.53 -3.17 H2 + H2O(g) 0.03 -0.01 -0.04 H2O Pressure 3.2 atm, phi 0.332 + O2(g) -10.92 -14.12 -3.20 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 12. + +Using solution 1. +Using gas phase 1. +Using temperature 4. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 186.59 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 9.92e-02 liters/mole + P * Vm / RT: 0.60432 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.26 1.830e+02 0.624 8.931e+00 9.888e+00 9.569e-01 +H2O(g) 0.56 3.618e+00 0.300 1.727e-01 1.955e-01 2.287e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.116e+00 1.112e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.187 Charge balance + pe = 9.809 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 523 + Density (g/cm³) = 0.97420 + Volume (L) = 1.07310 + Activity of water = 0.982 + Ionic strength (mol/kgw) = 6.725e-04 + Mass of water (kg) = 9.965e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 1.116e+00 + Temperature (°C) = 100.00 + Pressure (atm) = 186.59 + Electrical balance (eq) = -1.213e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 29 + Total H = 1.106213e+02 + Total O = 5.753469e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 6.725e-04 6.508e-04 -3.172 -3.187 -0.014 0.00 + OH- 1.052e-09 1.017e-09 -8.978 -8.993 -0.015 -6.69 + H2O 5.551e+01 9.824e-01 1.744 -0.008 0.000 18.63 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -88.580 -88.580 0.000 40.84 +C(4) 1.116e+00 + CO2 9.483e-01 9.485e-01 -0.023 -0.023 0.000 38.38 + (CO2)2 8.348e-02 8.349e-02 -1.078 -1.078 0.000 76.75 + HCO3- 6.725e-04 6.501e-04 -3.172 -3.187 -0.015 25.19 + CO3-2 9.987e-11 8.726e-11 -10.001 -10.059 -0.059 -11.46 +H(0) 6.695e-30 + H2 3.347e-30 3.348e-30 -29.475 -29.475 0.000 28.48 +O(0) 1.137e-14 + O2 5.687e-15 5.688e-15 -14.245 -14.245 0.000 33.31 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(373 K, 187 atm) + + CH4(g) -85.47 -88.58 -3.11 CH4 + CO2(g) 2.06 -0.02 -2.08 CO2 Pressure 183.0 atm, phi 0.624 + H2(g) -26.30 -29.48 -3.18 H2 + H2O(g) 0.04 -0.01 -0.04 H2O Pressure 3.6 atm, phi 0.300 + O2(g) -11.04 -14.25 -3.20 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 13. + +Using solution 1. +Using gas phase 1. +Using temperature 4. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 203.65 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 9.04e-02 liters/mole + P * Vm / RT: 0.60101 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.30 1.996e+02 0.603 9.888e+00 1.085e+01 9.582e-01 +H2O(g) 0.61 4.045e+00 0.271 1.955e-01 2.198e-01 2.424e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.158e+00 1.154e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.176 Charge balance + pe = 9.705 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 536 + Density (g/cm³) = 0.97525 + Volume (L) = 1.07339 + Activity of water = 0.982 + Ionic strength (mol/kgw) = 6.893e-04 + Mass of water (kg) = 9.960e-01 + Total alkalinity (eq/kg) = 1.215e-09 + Total CO2 (mol/kg) = 1.158e+00 + Temperature (°C) = 100.00 + Pressure (atm) = 203.65 + Electrical balance (eq) = -1.211e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 29 + Total H = 1.105729e+02 + Total O = 5.759412e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 6.893e-04 6.669e-04 -3.162 -3.176 -0.014 0.00 + OH- 1.041e-09 1.006e-09 -8.982 -8.997 -0.015 -6.75 + H2O 5.551e+01 9.818e-01 1.744 -0.008 0.000 18.62 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -87.659 -87.659 0.000 40.82 +C(4) 1.158e+00 + CO2 9.796e-01 9.798e-01 -0.009 -0.009 0.000 38.33 + (CO2)2 8.908e-02 8.909e-02 -1.050 -1.050 0.000 76.66 + HCO3- 6.893e-04 6.662e-04 -3.162 -3.176 -0.015 25.24 + CO3-2 1.020e-10 8.895e-11 -9.992 -10.051 -0.059 -11.24 +H(0) 1.116e-29 + H2 5.582e-30 5.583e-30 -29.253 -29.253 0.000 28.48 +O(0) 3.967e-15 + O2 1.984e-15 1.984e-15 -14.703 -14.702 0.000 33.26 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(373 K, 204 atm) + + CH4(g) -84.54 -87.66 -3.12 CH4 + CO2(g) 2.08 -0.01 -2.09 CO2 Pressure 199.6 atm, phi 0.603 + H2(g) -26.07 -29.25 -3.18 H2 + H2O(g) 0.04 -0.01 -0.05 H2O Pressure 4.0 atm, phi 0.271 + O2(g) -11.49 -14.70 -3.21 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 14. + +Using solution 1. +Using gas phase 1. +Using temperature 4. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 222.60 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 8.30e-02 liters/mole + P * Vm / RT: 0.60330 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.34 2.181e+02 0.583 1.085e+01 1.180e+01 9.584e-01 +H2O(g) 0.66 4.530e+00 0.245 2.198e-01 2.452e-01 2.545e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.201e+00 1.195e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.165 Charge balance + pe = 9.737 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 548 + Density (g/cm³) = 0.97639 + Volume (L) = 1.07354 + Activity of water = 0.981 + Ionic strength (mol/kgw) = 7.068e-04 + Mass of water (kg) = 9.956e-01 + Total alkalinity (eq/kg) = 1.215e-09 + Total CO2 (mol/kg) = 1.201e+00 + Temperature (°C) = 100.00 + Pressure (atm) = 222.60 + Electrical balance (eq) = -1.209e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 33 + Total H = 1.105220e+02 + Total O = 5.765186e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 7.068e-04 6.835e-04 -3.151 -3.165 -0.015 0.00 + OH- 1.032e-09 9.968e-10 -8.986 -9.001 -0.015 -6.83 + H2O 5.551e+01 9.812e-01 1.744 -0.008 0.000 18.60 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -87.824 -87.824 0.000 40.80 +C(4) 1.201e+00 + CO2 1.010e+00 1.011e+00 0.005 0.005 0.000 38.28 + (CO2)2 9.478e-02 9.480e-02 -1.023 -1.023 0.000 76.56 + HCO3- 7.068e-04 6.828e-04 -3.151 -3.166 -0.015 25.28 + CO3-2 1.043e-10 9.085e-11 -9.982 -10.042 -0.060 -10.99 +H(0) 9.954e-30 + H2 4.977e-30 4.978e-30 -29.303 -29.303 0.000 28.47 +O(0) 4.824e-15 + O2 2.412e-15 2.413e-15 -14.618 -14.618 0.000 33.21 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(373 K, 223 atm) + + CH4(g) -84.69 -87.82 -3.13 CH4 + CO2(g) 2.10 0.00 -2.10 CO2 Pressure 218.1 atm, phi 0.583 + H2(g) -26.11 -29.30 -3.19 H2 + H2O(g) 0.05 -0.01 -0.05 H2O Pressure 4.5 atm, phi 0.245 + O2(g) -11.40 -14.62 -3.22 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 15. + +Using solution 1. +Using gas phase 1. +Using temperature 4. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 244.03 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 7.67e-02 liters/mole + P * Vm / RT: 0.61142 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.38 2.389e+02 0.563 1.180e+01 1.276e+01 9.578e-01 +H2O(g) 0.71 5.087e+00 0.221 2.452e-01 2.717e-01 2.646e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.244e+00 1.238e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.154 Charge balance + pe = 9.846 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 561 + Density (g/cm³) = 0.97763 + Volume (L) = 1.07359 + Activity of water = 0.981 + Ionic strength (mol/kgw) = 7.252e-04 + Mass of water (kg) = 9.951e-01 + Total alkalinity (eq/kg) = 1.215e-09 + Total CO2 (mol/kg) = 1.244e+00 + Temperature (°C) = 100.00 + Pressure (atm) = 244.03 + Electrical balance (eq) = -1.209e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 39 + Total H = 1.104690e+02 + Total O = 5.770981e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 7.252e-04 7.011e-04 -3.140 -3.154 -0.015 0.00 + OH- 1.025e-09 9.891e-10 -8.989 -9.005 -0.015 -6.91 + H2O 5.551e+01 9.806e-01 1.744 -0.009 0.000 18.58 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -88.609 -88.609 0.000 40.78 +C(4) 1.244e+00 + CO2 1.042e+00 1.042e+00 0.018 0.018 0.000 38.23 + (CO2)2 1.007e-01 1.007e-01 -0.997 -0.997 0.000 76.46 + HCO3- 7.252e-04 7.004e-04 -3.140 -3.155 -0.015 25.34 + CO3-2 1.069e-10 9.302e-11 -9.971 -10.031 -0.061 -10.71 +H(0) 6.207e-30 + H2 3.103e-30 3.104e-30 -29.508 -29.508 0.000 28.46 +O(0) 1.195e-14 + O2 5.973e-15 5.974e-15 -14.224 -14.224 0.000 33.15 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(373 K, 244 atm) + + CH4(g) -85.46 -88.61 -3.14 CH4 + CO2(g) 2.13 0.02 -2.11 CO2 Pressure 238.9 atm, phi 0.563 + H2(g) -26.31 -29.51 -3.20 H2 + H2O(g) 0.05 -0.01 -0.06 H2O Pressure 5.1 atm, phi 0.221 + O2(g) -10.99 -14.22 -3.23 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 16. + +Using solution 1. +Using gas phase 1. +Using temperature 4. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 268.56 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 7.13e-02 liters/mole + P * Vm / RT: 0.62568 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.42 2.628e+02 0.544 1.276e+01 1.372e+01 9.565e-01 +H2O(g) 0.76 5.727e+00 0.199 2.717e-01 2.989e-01 2.722e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.288e+00 1.281e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.143 Charge balance + pe = 9.726 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 575 + Density (g/cm³) = 0.97902 + Volume (L) = 1.07352 + Activity of water = 0.980 + Ionic strength (mol/kgw) = 7.451e-04 + Mass of water (kg) = 9.946e-01 + Total alkalinity (eq/kg) = 1.215e-09 + Total CO2 (mol/kg) = 1.288e+00 + Temperature (°C) = 100.00 + Pressure (atm) = 268.56 + Electrical balance (eq) = -1.209e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 45 + Total H = 1.104146e+02 + Total O = 5.776956e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 7.451e-04 7.201e-04 -3.128 -3.143 -0.015 0.00 + OH- 1.019e-09 9.828e-10 -8.992 -9.008 -0.016 -7.00 + H2O 5.551e+01 9.799e-01 1.744 -0.009 0.000 18.56 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -87.553 -87.553 0.000 40.75 +C(4) 1.288e+00 + CO2 1.073e+00 1.074e+00 0.031 0.031 0.000 38.17 + (CO2)2 1.070e-01 1.070e-01 -0.971 -0.971 0.000 76.33 + HCO3- 7.451e-04 7.193e-04 -3.128 -3.143 -0.015 25.40 + CO3-2 1.100e-10 9.553e-11 -9.959 -10.020 -0.061 -10.40 +H(0) 1.114e-29 + H2 5.571e-30 5.572e-30 -29.254 -29.254 0.000 28.45 +O(0) 3.550e-15 + O2 1.775e-15 1.775e-15 -14.751 -14.751 0.000 33.08 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(373 K, 269 atm) + + CH4(g) -84.39 -87.55 -3.16 CH4 + CO2(g) 2.15 0.03 -2.12 CO2 Pressure 262.8 atm, phi 0.544 + H2(g) -26.05 -29.25 -3.21 H2 + H2O(g) 0.06 -0.01 -0.07 H2O Pressure 5.7 atm, phi 0.199 + O2(g) -11.51 -14.75 -3.24 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 17. + +Using solution 1. +Using gas phase 1. +Using temperature 4. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 296.94 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 6.67e-02 liters/mole + P * Vm / RT: 0.64648 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.46 2.905e+02 0.525 1.372e+01 1.467e+01 9.547e-01 +H2O(g) 0.81 6.466e+00 0.179 2.989e-01 3.266e-01 2.770e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.334e+00 1.326e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.130 Charge balance + pe = 9.731 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 591 + Density (g/cm³) = 0.98059 + Volume (L) = 1.07332 + Activity of water = 0.979 + Ionic strength (mol/kgw) = 7.670e-04 + Mass of water (kg) = 9.941e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.334e+00 + Temperature (°C) = 100.00 + Pressure (atm) = 296.94 + Electrical balance (eq) = -1.209e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 67 + Total H = 1.103592e+02 + Total O = 5.783251e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 7.670e-04 7.409e-04 -3.115 -3.130 -0.015 0.00 + OH- 1.014e-09 9.781e-10 -8.994 -9.010 -0.016 -7.10 + H2O 5.551e+01 9.792e-01 1.744 -0.009 0.000 18.54 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -87.497 -87.497 0.000 40.72 +C(4) 1.334e+00 + CO2 1.106e+00 1.107e+00 0.044 0.044 0.000 38.10 + (CO2)2 1.136e-01 1.136e-01 -0.945 -0.944 0.000 76.19 + HCO3- 7.670e-04 7.401e-04 -3.115 -3.131 -0.015 25.46 + CO3-2 1.136e-10 9.848e-11 -9.945 -10.007 -0.062 -10.05 +H(0) 1.123e-29 + H2 5.613e-30 5.614e-30 -29.251 -29.251 0.000 28.44 +O(0) 3.327e-15 + O2 1.663e-15 1.664e-15 -14.779 -14.779 0.000 33.00 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(373 K, 297 atm) + + CH4(g) -84.32 -87.50 -3.18 CH4 + CO2(g) 2.18 0.04 -2.14 CO2 Pressure 290.5 atm, phi 0.525 + H2(g) -26.03 -29.25 -3.22 H2 + H2O(g) 0.06 -0.01 -0.07 H2O Pressure 6.5 atm, phi 0.179 + O2(g) -11.53 -14.78 -3.25 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 18. + +Using solution 1. +Using gas phase 1. +Using temperature 4. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 329.98 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 6.26e-02 liters/mole + P * Vm / RT: 0.67435 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.51 3.227e+02 0.507 1.467e+01 1.563e+01 9.524e-01 +H2O(g) 0.86 7.319e+00 0.161 3.266e-01 3.545e-01 2.783e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.383e+00 1.374e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.117 Charge balance + pe = 1.957 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 607 + Density (g/cm³) = 0.98238 + Volume (L) = 1.07300 + Activity of water = 0.979 + Ionic strength (mol/kgw) = 7.912e-04 + Mass of water (kg) = 9.936e-01 + Total alkalinity (eq/kg) = 1.216e-09 + Total CO2 (mol/kg) = 1.383e+00 + Temperature (°C) = 100.00 + Pressure (atm) = 329.98 + Electrical balance (eq) = -1.209e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 80 + Total H = 1.103035e+02 + Total O = 5.789991e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 7.912e-04 7.640e-04 -3.102 -3.117 -0.015 0.00 + OH- 1.012e-09 9.753e-10 -8.995 -9.011 -0.016 -7.21 + H2O 5.551e+01 9.785e-01 1.744 -0.009 0.000 18.51 +C(-4) 6.267e-26 + CH4 6.267e-26 6.268e-26 -25.203 -25.203 0.000 40.69 +C(4) 1.383e+00 + CO2 1.141e+00 1.141e+00 0.057 0.057 0.000 38.02 + (CO2)2 1.208e-01 1.208e-01 -0.918 -0.918 0.000 76.03 + HCO3- 7.912e-04 7.632e-04 -3.102 -3.117 -0.016 25.54 + CO3-2 1.178e-10 1.020e-10 -9.929 -9.992 -0.063 -9.65 +H(0) 4.089e-14 + H2 2.044e-14 2.045e-14 -13.689 -13.689 0.000 28.43 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -45.927 -45.927 0.000 32.91 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(373 K, 330 atm) + + CH4(g) -22.01 -25.20 -3.19 CH4 + CO2(g) 2.21 0.06 -2.16 CO2 Pressure 322.7 atm, phi 0.507 + H2(g) -10.46 -13.69 -3.23 H2 + H2O(g) 0.07 -0.01 -0.08 H2O Pressure 7.3 atm, phi 0.161 + O2(g) -42.66 -45.93 -3.27 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 19. + +Using solution 1. +Using gas phase 1. +Using temperature 4. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 368.63 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 5.90e-02 liters/mole + P * Vm / RT: 0.70992 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.56 3.603e+02 0.491 1.563e+01 1.658e+01 9.497e-01 +H2O(g) 0.92 8.305e+00 0.145 3.545e-01 3.820e-01 2.758e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.434e+00 1.424e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.102 Charge balance + pe = 2.686 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 626 + Density (g/cm³) = 0.98441 + Volume (L) = 1.07252 + Activity of water = 0.978 + Ionic strength (mol/kgw) = 8.185e-04 + Mass of water (kg) = 9.931e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 1.434e+00 + Temperature (°C) = 100.00 + Pressure (atm) = 368.63 + Electrical balance (eq) = -1.208e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 80 + Total H = 1.102484e+02 + Total O = 5.797289e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 8.185e-04 7.900e-04 -3.087 -3.102 -0.015 0.00 + OH- 1.012e-09 9.749e-10 -8.995 -9.011 -0.016 -7.35 + H2O 5.551e+01 9.778e-01 1.744 -0.010 0.000 18.48 +C(-4) 1.180e-31 + CH4 1.180e-31 1.180e-31 -30.928 -30.928 0.000 40.65 +C(4) 1.434e+00 + CO2 1.176e+00 1.177e+00 0.071 0.071 0.000 37.92 + (CO2)2 1.285e-01 1.285e-01 -0.891 -0.891 0.000 75.85 + HCO3- 8.185e-04 7.891e-04 -3.087 -3.103 -0.016 25.63 + CO3-2 1.229e-10 1.061e-10 -9.911 -9.974 -0.064 -9.19 +H(0) 1.468e-15 + H2 7.339e-16 7.340e-16 -15.134 -15.134 0.000 28.41 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -43.066 -43.066 0.000 32.81 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(373 K, 369 atm) + + CH4(g) -27.71 -30.93 -3.22 CH4 + CO2(g) 2.25 0.07 -2.18 CO2 Pressure 360.3 atm, phi 0.491 + H2(g) -11.89 -15.13 -3.25 H2 + H2O(g) 0.08 -0.01 -0.09 H2O Pressure 8.3 atm, phi 0.145 + O2(g) -39.78 -43.07 -3.29 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 20. + +Using solution 1. +Using gas phase 1. +Using temperature 4. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 414.01 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 5.58e-02 liters/mole + P * Vm / RT: 0.75402 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.61 4.046e+02 0.477 1.658e+01 1.752e+01 9.467e-01 +H2O(g) 0.98 9.442e+00 0.131 3.820e-01 4.089e-01 2.690e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.489e+00 1.478e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.087 Charge balance + pe = 2.182 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 647 + Density (g/cm³) = 0.98675 + Volume (L) = 1.07187 + Activity of water = 0.977 + Ionic strength (mol/kgw) = 8.494e-04 + Mass of water (kg) = 9.926e-01 + Total alkalinity (eq/kg) = 1.217e-09 + Total CO2 (mol/kg) = 1.489e+00 + Temperature (°C) = 100.00 + Pressure (atm) = 414.01 + Electrical balance (eq) = -1.208e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 89 + Total H = 1.101946e+02 + Total O = 5.805251e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 8.494e-04 8.194e-04 -3.071 -3.087 -0.016 0.00 + OH- 1.015e-09 9.773e-10 -8.994 -9.010 -0.016 -7.50 + H2O 5.551e+01 9.770e-01 1.744 -0.010 0.000 18.44 +C(-4) 1.663e-27 + CH4 1.663e-27 1.663e-27 -26.779 -26.779 0.000 40.60 +C(4) 1.489e+00 + CO2 1.214e+00 1.214e+00 0.084 0.084 0.000 37.82 + (CO2)2 1.368e-01 1.369e-01 -0.864 -0.864 0.000 75.64 + HCO3- 8.494e-04 8.184e-04 -3.071 -3.087 -0.016 25.73 + CO3-2 1.289e-10 1.111e-10 -9.890 -9.954 -0.065 -8.66 +H(0) 1.544e-14 + H2 7.718e-15 7.719e-15 -14.113 -14.112 0.000 28.40 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -45.144 -45.144 0.000 32.69 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(373 K, 414 atm) + + CH4(g) -23.54 -26.78 -3.24 CH4 + CO2(g) 2.29 0.08 -2.20 CO2 Pressure 404.6 atm, phi 0.477 + H2(g) -10.85 -14.11 -3.27 H2 + H2O(g) 0.09 -0.01 -0.10 H2O Pressure 9.4 atm, phi 0.131 + O2(g) -41.84 -45.14 -3.31 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 21. + +Using solution 1. +Using gas phase 1. +Using temperature 4. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 467.40 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 5.29e-02 liters/mole + P * Vm / RT: 0.80761 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.66 4.567e+02 0.465 1.752e+01 1.847e+01 9.435e-01 +H2O(g) 1.03 1.075e+01 0.119 4.089e-01 4.347e-01 2.572e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.546e+00 1.534e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.069 Charge balance + pe = 1.967 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 670 + Density (g/cm³) = 0.98942 + Volume (L) = 1.07101 + Activity of water = 0.976 + Ionic strength (mol/kgw) = 8.846e-04 + Mass of water (kg) = 9.922e-01 + Total alkalinity (eq/kg) = 1.218e-09 + Total CO2 (mol/kg) = 1.546e+00 + Temperature (°C) = 100.00 + Pressure (atm) = 467.40 + Electrical balance (eq) = -1.208e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 98 + Total H = 1.101431e+02 + Total O = 5.813977e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 8.846e-04 8.529e-04 -3.053 -3.069 -0.016 0.00 + OH- 1.022e-09 9.834e-10 -8.991 -9.007 -0.017 -7.67 + H2O 5.551e+01 9.762e-01 1.744 -0.010 0.000 18.40 +C(-4) 1.161e-25 + CH4 1.161e-25 1.162e-25 -24.935 -24.935 0.000 40.55 +C(4) 1.546e+00 + CO2 1.254e+00 1.254e+00 0.098 0.098 0.000 37.70 + (CO2)2 1.459e-01 1.459e-01 -0.836 -0.836 0.000 75.40 + HCO3- 8.846e-04 8.518e-04 -3.053 -3.070 -0.016 25.85 + CO3-2 1.362e-10 1.171e-10 -9.866 -9.932 -0.066 -8.06 +H(0) 4.285e-14 + H2 2.143e-14 2.143e-14 -13.669 -13.669 0.000 28.38 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -46.071 -46.071 0.000 32.56 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(373 K, 467 atm) + + CH4(g) -21.66 -24.93 -3.27 CH4 + CO2(g) 2.33 0.10 -2.23 CO2 Pressure 456.7 atm, phi 0.465 + H2(g) -10.38 -13.67 -3.29 H2 + H2O(g) 0.11 -0.01 -0.12 H2O Pressure 10.7 atm, phi 0.119 + O2(g) -42.74 -46.07 -3.33 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 22. + +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +Using solution 1. +Using gas phase 1. +Using temperature 4. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 530.36 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 5.03e-02 liters/mole + P * Vm / RT: 0.87192 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.71 5.181e+02 0.456 1.847e+01 1.941e+01 9.401e-01 +H2O(g) 1.09 1.225e+01 0.108 4.347e-01 4.587e-01 2.401e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.607e+00 1.594e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.050 Charge balance + pe = 2.038 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 697 + Density (g/cm³) = 0.99250 + Volume (L) = 1.06991 + Activity of water = 0.975 + Ionic strength (mol/kgw) = 9.252e-04 + Mass of water (kg) = 9.917e-01 + Total alkalinity (eq/kg) = 1.218e-09 + Total CO2 (mol/kg) = 1.607e+00 + Temperature (°C) = 100.00 + Pressure (atm) = 530.36 + Electrical balance (eq) = -1.208e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 49 + Total H = 1.100951e+02 + Total O = 5.823559e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 9.252e-04 8.915e-04 -3.034 -3.050 -0.016 0.00 + OH- 1.034e-09 9.942e-10 -8.986 -9.003 -0.017 -7.86 + H2O 5.551e+01 9.753e-01 1.744 -0.011 0.000 18.35 +C(-4) 4.237e-26 + CH4 4.237e-26 4.238e-26 -25.373 -25.373 0.000 40.49 +C(4) 1.607e+00 + CO2 1.295e+00 1.295e+00 0.112 0.112 0.000 37.56 + (CO2)2 1.557e-01 1.557e-01 -0.808 -0.808 0.000 75.12 + HCO3- 9.252e-04 8.903e-04 -3.034 -3.050 -0.017 25.98 + CO3-2 1.450e-10 1.243e-10 -9.839 -9.905 -0.067 -7.37 +H(0) 3.180e-14 + H2 1.590e-14 1.590e-14 -13.799 -13.799 0.000 28.35 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -45.859 -45.859 0.000 32.41 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(373 K, 530 atm) + + CH4(g) -22.06 -25.37 -3.31 CH4 + CO2(g) 2.37 0.11 -2.26 CO2 Pressure 518.1 atm, phi 0.456 + H2(g) -10.48 -13.80 -3.31 H2 + H2O(g) 0.12 -0.01 -0.13 H2O Pressure 12.2 atm, phi 0.108 + O2(g) -42.50 -45.86 -3.36 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 23. + +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +Using solution 1. +Using gas phase 1. +Using temperature 4. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 604.72 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 4.80e-02 liters/mole + P * Vm / RT: 0.94842 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.77 5.908e+02 0.452 1.941e+01 2.034e+01 9.365e-01 +H2O(g) 1.14 1.395e+01 0.099 4.587e-01 4.804e-01 2.170e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.672e+00 1.658e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.029 Charge balance + pe = 1.947 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 728 + Density (g/cm³) = 0.99605 + Volume (L) = 1.06852 + Activity of water = 0.974 + Ionic strength (mol/kgw) = 9.721e-04 + Mass of water (kg) = 9.913e-01 + Total alkalinity (eq/kg) = 1.218e-09 + Total CO2 (mol/kg) = 1.672e+00 + Temperature (°C) = 100.00 + Pressure (atm) = 604.72 + Electrical balance (eq) = -1.207e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 30 + Total H = 1.100517e+02 + Total O = 5.834087e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 9.721e-04 9.361e-04 -3.012 -3.029 -0.016 0.00 + OH- 1.052e-09 1.011e-09 -8.978 -8.995 -0.017 -8.07 + H2O 5.551e+01 9.744e-01 1.744 -0.011 0.000 18.29 +C(-4) 3.145e-25 + CH4 3.145e-25 3.146e-25 -24.502 -24.502 0.000 40.42 +C(4) 1.672e+00 + CO2 1.338e+00 1.339e+00 0.127 0.127 0.000 37.41 + (CO2)2 1.663e-01 1.663e-01 -0.779 -0.779 0.000 74.81 + HCO3- 9.721e-04 9.348e-04 -3.012 -3.029 -0.017 26.13 + CO3-2 1.557e-10 1.331e-10 -9.808 -9.876 -0.068 -6.59 +H(0) 4.977e-14 + H2 2.488e-14 2.489e-14 -13.604 -13.604 0.000 28.33 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -46.303 -46.303 0.000 32.23 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(373 K, 605 atm) + + CH4(g) -21.15 -24.50 -3.35 CH4 + CO2(g) 2.43 0.13 -2.30 CO2 Pressure 590.8 atm, phi 0.452 + H2(g) -10.26 -13.60 -3.34 H2 + H2O(g) 0.14 -0.01 -0.15 H2O Pressure 14.0 atm, phi 0.099 + O2(g) -42.91 -46.30 -3.39 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 24. + +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +Using solution 1. +Using gas phase 1. +Using temperature 4. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 692.71 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 4.59e-02 liters/mole + P * Vm / RT: 1.03895 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.83 6.768e+02 0.452 2.034e+01 2.128e+01 9.329e-01 +H2O(g) 1.20 1.588e+01 0.091 4.804e-01 4.991e-01 1.875e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.740e+00 1.725e+00 + +----------------------------Description of solution---------------------------- + + pH = 3.005 Charge balance + pe = 1.883 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 762 + Density (g/cm³) = 1.00012 + Volume (L) = 1.06678 + Activity of water = 0.973 + Ionic strength (mol/kgw) = 1.027e-03 + Mass of water (kg) = 9.910e-01 + Total alkalinity (eq/kg) = 1.218e-09 + Total CO2 (mol/kg) = 1.740e+00 + Temperature (°C) = 100.00 + Pressure (atm) = 692.71 + Electrical balance (eq) = -1.207e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 34 + Total H = 1.100142e+02 + Total O = 5.845641e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.027e-03 9.881e-04 -2.988 -3.005 -0.017 0.00 + OH- 1.080e-09 1.037e-09 -8.967 -8.984 -0.018 -8.32 + H2O 5.551e+01 9.734e-01 1.744 -0.012 0.000 18.23 +C(-4) 1.478e-24 + CH4 1.478e-24 1.478e-24 -23.830 -23.830 0.000 40.34 +C(4) 1.740e+00 + CO2 1.384e+00 1.384e+00 0.141 0.141 0.000 37.23 + (CO2)2 1.778e-01 1.778e-01 -0.750 -0.750 0.000 74.46 + HCO3- 1.027e-03 9.866e-04 -2.988 -3.006 -0.017 26.30 + CO3-2 1.689e-10 1.439e-10 -9.772 -9.842 -0.069 -5.71 +H(0) 6.891e-14 + H2 3.445e-14 3.446e-14 -13.463 -13.463 0.000 28.30 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -46.651 -46.651 0.000 32.04 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(373 K, 693 atm) + + CH4(g) -20.43 -23.83 -3.40 CH4 + CO2(g) 2.49 0.14 -2.34 CO2 Pressure 676.8 atm, phi 0.452 + H2(g) -10.08 -13.46 -3.38 H2 + H2O(g) 0.16 -0.01 -0.17 H2O Pressure 15.9 atm, phi 0.091 + O2(g) -43.22 -46.65 -3.43 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 25. + +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +Using solution 1. +Using gas phase 1. +Using temperature 4. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 797.07 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 4.40e-02 liters/mole + P * Vm / RT: 1.14578 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.89 7.790e+02 0.459 2.128e+01 2.220e+01 9.292e-01 +H2O(g) 1.26 1.804e+01 0.085 4.991e-01 5.142e-01 1.511e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.812e+00 1.795e+00 + +----------------------------Description of solution---------------------------- + + pH = 2.979 Charge balance + pe = 1.818 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 803 + Density (g/cm³) = 1.00480 + Volume (L) = 1.06465 + Activity of water = 0.972 + Ionic strength (mol/kgw) = 1.091e-03 + Mass of water (kg) = 9.907e-01 + Total alkalinity (eq/kg) = 1.218e-09 + Total CO2 (mol/kg) = 1.812e+00 + Temperature (°C) = 100.00 + Pressure (atm) = 797.07 + Electrical balance (eq) = -1.207e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 29 + Total H = 1.099840e+02 + Total O = 5.858298e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.091e-03 1.049e-03 -2.962 -2.979 -0.017 0.00 + OH- 1.119e-09 1.073e-09 -8.951 -8.969 -0.018 -8.59 + H2O 5.551e+01 9.724e-01 1.744 -0.012 0.000 18.15 +C(-4) 7.099e-24 + CH4 7.099e-24 7.101e-24 -23.149 -23.149 0.000 40.25 +C(4) 1.812e+00 + CO2 1.431e+00 1.431e+00 0.156 0.156 0.000 37.03 + (CO2)2 1.901e-01 1.902e-01 -0.721 -0.721 0.000 74.06 + HCO3- 1.091e-03 1.048e-03 -2.962 -2.980 -0.018 26.49 + CO3-2 1.852e-10 1.572e-10 -9.732 -9.803 -0.071 -4.72 +H(0) 9.501e-14 + H2 4.751e-14 4.752e-14 -13.323 -13.323 0.000 28.27 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -47.007 -47.006 0.000 31.83 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(373 K, 797 atm) + + CH4(g) -19.69 -23.15 -3.46 CH4 + CO2(g) 2.55 0.16 -2.40 CO2 Pressure 779.0 atm, phi 0.459 + H2(g) -9.90 -13.32 -3.42 H2 + H2O(g) 0.19 -0.01 -0.20 H2O Pressure 18.0 atm, phi 0.085 + O2(g) -43.53 -47.01 -3.47 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 26. + +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +Using solution 1. +Using gas phase 1. +Using temperature 4. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 921.17 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 4.23e-02 liters/mole + P * Vm / RT: 1.27175 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.95 9.007e+02 0.474 2.220e+01 2.313e+01 9.255e-01 +H2O(g) 1.31 2.044e+01 0.081 5.142e-01 5.250e-01 1.075e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.888e+00 1.870e+00 + +----------------------------Description of solution---------------------------- + + pH = 2.950 Charge balance + pe = 1.804 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 850 + Density (g/cm³) = 1.01017 + Volume (L) = 1.06204 + Activity of water = 0.971 + Ionic strength (mol/kgw) = 1.168e-03 + Mass of water (kg) = 9.905e-01 + Total alkalinity (eq/kg) = 1.218e-09 + Total CO2 (mol/kg) = 1.888e+00 + Temperature (°C) = 100.00 + Pressure (atm) = 921.17 + Electrical balance (eq) = -1.206e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 38 + Total H = 1.099625e+02 + Total O = 5.872118e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.168e-03 1.121e-03 -2.933 -2.950 -0.018 0.00 + OH- 1.174e-09 1.125e-09 -8.930 -8.949 -0.019 -8.89 + H2O 5.551e+01 9.713e-01 1.744 -0.013 0.000 18.07 +C(-4) 1.390e-23 + CH4 1.390e-23 1.391e-23 -22.857 -22.857 0.000 40.15 +C(4) 1.888e+00 + CO2 1.480e+00 1.480e+00 0.170 0.170 0.000 36.81 + (CO2)2 2.033e-01 2.034e-01 -0.692 -0.692 0.000 73.62 + HCO3- 1.168e-03 1.120e-03 -2.933 -2.951 -0.018 26.70 + CO3-2 2.054e-10 1.737e-10 -9.687 -9.760 -0.073 -3.62 +H(0) 1.035e-13 + H2 5.173e-14 5.174e-14 -13.286 -13.286 0.000 28.24 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -47.171 -47.171 0.000 31.59 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(373 K, 921 atm) + + CH4(g) -19.33 -22.86 -3.53 CH4 + CO2(g) 2.63 0.17 -2.46 CO2 Pressure 900.7 atm, phi 0.474 + H2(g) -9.82 -13.29 -3.47 H2 + H2O(g) 0.22 -0.01 -0.23 H2O Pressure 20.4 atm, phi 0.081 + O2(g) -43.64 -47.17 -3.53 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 27. + +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +Using solution 1. +Using gas phase 1. +Using temperature 4. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 1069.25 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 4.07e-02 liters/mole + P * Vm / RT: 1.42049 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 3.02 1.046e+03 0.500 2.313e+01 2.405e+01 9.220e-01 +H2O(g) 1.36 2.308e+01 0.078 5.250e-01 5.306e-01 5.632e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.967e+00 1.948e+00 + +----------------------------Description of solution---------------------------- + + pH = 2.918 Charge balance + pe = 1.838 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 905 + Density (g/cm³) = 1.01630 + Volume (L) = 1.05891 + Activity of water = 0.970 + Ionic strength (mol/kgw) = 1.259e-03 + Mass of water (kg) = 9.904e-01 + Total alkalinity (eq/kg) = 1.218e-09 + Total CO2 (mol/kg) = 1.967e+00 + Temperature (°C) = 100.00 + Pressure (atm) = 1069.25 + Electrical balance (eq) = -1.206e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 43 + Total H = 1.099512e+02 + Total O = 5.887150e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.259e-03 1.208e-03 -2.900 -2.918 -0.018 0.00 + OH- 1.252e-09 1.198e-09 -8.903 -8.922 -0.019 -9.21 + H2O 5.551e+01 9.702e-01 1.744 -0.013 0.000 17.97 +C(-4) 1.154e-23 + CH4 1.154e-23 1.154e-23 -22.938 -22.938 0.000 40.04 +C(4) 1.967e+00 + CO2 1.531e+00 1.531e+00 0.185 0.185 0.000 36.56 + (CO2)2 2.175e-01 2.175e-01 -0.663 -0.662 0.000 73.13 + HCO3- 1.259e-03 1.206e-03 -2.900 -2.919 -0.019 26.93 + CO3-2 2.308e-10 1.943e-10 -9.637 -9.712 -0.075 -2.39 +H(0) 8.961e-14 + H2 4.481e-14 4.482e-14 -13.349 -13.349 0.000 28.20 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -47.155 -47.154 0.000 31.32 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(373 K, 1069 atm) + + CH4(g) -19.33 -22.94 -3.61 CH4 + CO2(g) 2.72 0.18 -2.53 CO2 Pressure 1046.2 atm, phi 0.500 + H2(g) -9.82 -13.35 -3.53 H2 + H2O(g) 0.25 -0.01 -0.27 H2O Pressure 23.1 atm, phi 0.078 + O2(g) -43.57 -47.15 -3.59 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 28. + +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +Using solution 1. +Using gas phase 1. +Using temperature 4. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 1246.77 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+00 liters + Molar volume: 3.92e-02 liters/mole + P * Vm / RT: 1.59665 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 3.09 1.221e+03 0.541 2.405e+01 2.497e+01 9.188e-01 +H2O(g) 1.41 2.593e+01 0.076 5.306e-01 5.304e-01 -2.400e-04 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 2.049e+00 2.029e+00 + +----------------------------Description of solution---------------------------- + + pH = 2.882 Charge balance + pe = 1.944 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 100°C) = 970 + Density (g/cm³) = 1.02323 + Volume (L) = 1.05523 + Activity of water = 0.969 + Ionic strength (mol/kgw) = 1.370e-03 + Mass of water (kg) = 9.904e-01 + Total alkalinity (eq/kg) = 1.218e-09 + Total CO2 (mol/kg) = 2.049e+00 + Temperature (°C) = 100.00 + Pressure (atm) = 1246.77 + Electrical balance (eq) = -1.207e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 32 + Total H = 1.099517e+02 + Total O = 5.903410e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.370e-03 1.313e-03 -2.863 -2.882 -0.018 0.00 + OH- 1.362e-09 1.302e-09 -8.866 -8.885 -0.020 -9.57 + H2O 5.551e+01 9.691e-01 1.744 -0.014 0.000 17.86 +C(-4) 2.645e-24 + CH4 2.645e-24 2.646e-24 -23.578 -23.577 0.000 39.91 +C(4) 2.049e+00 + CO2 1.582e+00 1.583e+00 0.199 0.199 0.000 36.29 + (CO2)2 2.325e-01 2.326e-01 -0.634 -0.633 0.000 72.59 + HCO3- 1.370e-03 1.310e-03 -2.863 -2.883 -0.019 27.20 + CO3-2 2.631e-10 2.202e-10 -9.580 -9.657 -0.077 -1.04 +H(0) 5.530e-14 + H2 2.765e-14 2.766e-14 -13.558 -13.558 0.000 28.16 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -46.864 -46.864 0.000 31.03 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(373 K, 1247 atm) + + CH4(g) -19.87 -23.58 -3.71 CH4 + CO2(g) 2.82 0.20 -2.62 CO2 Pressure 1220.8 atm, phi 0.541 + H2(g) -9.96 -13.56 -3.60 H2 + H2O(g) 0.30 -0.01 -0.31 H2O Pressure 25.9 atm, phi 0.076 + O2(g) -43.20 -46.86 -3.66 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 5. +------------------------------------ + +----------------------------- +End of Run after 0.1 Seconds. +----------------------------- + diff --git a/phreeqc3-examples/ex2b b/phreeqc3-examples/ex2b new file mode 100644 index 00000000..53a318bc --- /dev/null +++ b/phreeqc3-examples/ex2b @@ -0,0 +1,62 @@ +TITLE Calculate gypsum/anhydrite transitions, 30 - 170 oC, 1 - 1000 atm + Data in ex2b.tsv from Blount and Dickson, 1973, Am. Mineral. 58, 323, fig. 2. +PRINT; -reset false +SOLUTION 1 +EQUILIBRIUM_PHASES +Gypsum +REACTION_TEMPERATURE + 30 90 in 10 +USER_GRAPH 1 Example 2B, (P, T)-dependent solubilities of Gypsum and Anhydrite + -plot_tsv_file ex2b.tsv + -axis_titles "Temperature, in degrees celsius" "Solubility, in moles per \ +kilogram water" + -axis_scale x_axis 30 170 + -axis_scale y_axis 1e-3 0.05 auto auto log + 10 plot_xy tc, tot("Ca"), color = Red, symbol = None + -end +END # 1st simulation + +USE solution 1 +USE equilibrium_phases 1 +USE reaction_temperature 1 +REACTION_PRESSURE 2 + 493 +USER_GRAPH + 10 plot_xy tc, tot("Ca"), color = Red, symbol = None +END + +USE solution 1 +USE equilibrium_phases 1 +USE reaction_temperature 1 +REACTION_PRESSURE 3 + 987 +USER_GRAPH + 20 plot_xy tc, tot("Ca"), color = Red, symbol = None +END # 2nd simulation + +USE solution 1 +EQUILIBRIUM_PHASES 4 +Anhydrite +REACTION_TEMPERATURE 4 + 50 170 in 10 +USER_GRAPH + 10 plot_xy tc, tot("Ca"), color = Green, symbol = None +END + +USE solution 1 +USE equilibrium_phases 4 +USE reaction_temperature 4 +USE reaction_pressure 2 +USER_GRAPH + 10 plot_xy tc, tot("Ca"), color = Green, symbol = None + -end +END + +USE solution 1 +USE equilibrium_phases 4 +USE reaction_temperature 4 +USE reaction_pressure 3 +USER_GRAPH + 10 plot_xy tc, tot("Ca"), color = Green, symbol = None + -end +END diff --git a/phreeqc3-examples/ex2b.out b/phreeqc3-examples/ex2b.out new file mode 100644 index 00000000..0f051d3a --- /dev/null +++ b/phreeqc3-examples/ex2b.out @@ -0,0 +1,29 @@ + Input file: ../examples/ex2b + Output file: ex2b.out +Database file: ../database/phreeqc.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Calculate gypsum/anhydrite transitions, 30 - 170 oC, 1 - 1000 atm + Data in ex2b.tsv from Blount and Dickson, 1973, Am. Mineral. 58, 323, fig. 2. + PRINT + reset false +------------------------------ +End of Run after 0.02 Seconds. +------------------------------ + diff --git a/phreeqc3-examples/ex2b.tsv b/phreeqc3-examples/ex2b.tsv new file mode 100644 index 00000000..97e2769d --- /dev/null +++ b/phreeqc3-examples/ex2b.tsv @@ -0,0 +1,88 @@ +t/oC Gypsum P=500.bar P=1000.bar Anhydrite P=500.bar P=1000.bar +Color Red Red Red Green Green Green +symbol Square Star Triangle Square Star Triangle +30 1.626e-02 +30 1.782e-02 +35 1.781e-02 +35 1.701e-02 +37 1.709e-02 +37 1.608e-02 +36 1.536e-02 +37 1.544e-02 +40 1.489e-02 +40 1.607e-02 +45 1.534e-02 +45 1.458e-02 +48 1.465e-02 +48 1.518e-02 +50 1.406e-02 +50 1.510e-02 +50 1.605e-02 +55 1.486e-02 +61 1.462e-02 +65 1.454e-02 +70 1.417e-02 +70 1.483e-02 +72 1.453e-02 +75 1.394e-02 +79 1.372e-02 +85 1.392e-02 +89 1.302e-02 +90 1.263e-02 +92 1.282e-02 +40 2.502e-02 +50 2.338e-02 +61 2.276e-02 +67 2.263e-02 +79 2.082e-02 +50 3.288e-02 +50 3.477e-02 +67 3.382e-02 +79 3.128e-02 +83 3.048e-02 +60 1.078e-02 +65 1.045e-02 +65 9.980e-03 +72 1.002e-02 +75 8.341e-03 +85 7.639e-03 +85 7.151e-03 +92 6.227e-03 +93 5.917e-03 +96 5.737e-03 +100 6.188e-03 +100 5.505e-03 + 99 4.923e-03 +101 4.823e-03 +100 4.584e-03 +105 4.995e-03 +108 3.991e-03 +121 4.322e-03 +129 2.845e-03 +130 2.663e-03 +126 2.456e-03 +140 2.741e-03 +146 2.376e-03 +151 2.303e-03 +160 1.652e-03 +157 1.508e-03 +154 1.532e-03 +154 1.456e-03 +149 1.357e-03 +147 1.195e-03 +150 1.549e-03 +141 1.640e-03 + 99 9.251e-03 +101 8.970e-03 +102 8.923e-03 +105 8.391e-03 +107 8.347e-03 +124 5.404e-03 +124 5.543e-03 +131 4.541e-03 +157 2.639e-03 + 98 1.477e-02 +106 1.374e-02 +125 9.124e-03 +131 7.668e-03 +156 4.811e-03 diff --git a/phreeqc3-examples/ex3 b/phreeqc3-examples/ex3 new file mode 100644 index 00000000..65fdffab --- /dev/null +++ b/phreeqc3-examples/ex3 @@ -0,0 +1,42 @@ +TITLE Example 3, part A.--Calcite equilibrium at log Pco2 = -2.0 and 25C. +SOLUTION 1 Pure water + pH 7.0 + temp 25.0 +EQUILIBRIUM_PHASES + CO2(g) -2.0 + Calcite 0.0 +SAVE solution 1 +END +TITLE Example 3, part B.--Definition of seawater. +SOLUTION 2 Seawater + units ppm + pH 8.22 + pe 8.451 + density 1.023 + temp 25.0 + Ca 412.3 + Mg 1291.8 + Na 10768.0 + K 399.1 + Si 4.28 + Cl 19353.0 + Alkalinity 141.682 as HCO3 + S(6) 2712.0 +END +TITLE Example 3, part C.--Mix 70% groundwater, 30% seawater. +MIX 1 + 1 0.7 + 2 0.3 +SAVE solution 3 +END +TITLE Example 3, part D.--Equilibrate mixture with calcite and dolomite. +EQUILIBRIUM_PHASES 1 + Calcite 0.0 + Dolomite 0.0 +USE solution 3 +END +TITLE Example 3, part E.--Equilibrate mixture with calcite only. +EQUILIBRIUM_PHASES 2 + Calcite 0.0 +USE solution 3 +END diff --git a/phreeqc3-examples/ex3.out b/phreeqc3-examples/ex3.out new file mode 100644 index 00000000..65163324 --- /dev/null +++ b/phreeqc3-examples/ex3.out @@ -0,0 +1,829 @@ + Input file: ../examples/ex3 + Output file: ex3.out +Database file: ../database/phreeqc.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Example 3, part A.--Calcite equilibrium at log Pco2 = -2.0 and 25C. + SOLUTION 1 Pure water + pH 7.0 + temp 25.0 + EQUILIBRIUM_PHASES + CO2(g) -2.0 + Calcite 0.0 + SAVE solution 1 + END +----- +TITLE +----- + + Example 3, part A.--Calcite equilibrium at log Pco2 = -2.0 and 25C. + +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. Pure water + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Pure water + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 0 + Density (g/cm³) = 0.99704 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.007e-07 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.217e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60 + Iterations = 0 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.013e-07 1.012e-07 -6.995 -6.995 -0.000 -4.14 + H+ 1.001e-07 1.000e-07 -7.000 -7.000 -0.000 0.00 + H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 18.07 +H(0) 1.416e-25 + H2 7.079e-26 7.079e-26 -25.150 -25.150 0.000 28.61 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -22.05 -25.15 -3.10 H2 + H2O(g) -1.50 0.00 1.50 H2O + O2(g) -39.19 -42.08 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Pure water +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +CO2(g) -2.00 -3.47 -1.47 1.000e+01 9.998e+00 -1.976e-03 +Calcite 0.00 -8.48 -8.48 1.000e+01 9.998e+00 -1.646e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 3.622e-03 3.622e-03 + Ca 1.646e-03 1.646e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.297 Charge balance + pe = -1.575 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 299 + Density (g/cm³) = 0.99726 + Volume (L) = 1.00300 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 4.826e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 3.291e-03 + Total CO2 (mol/kg) = 3.622e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 17 + Total H = 1.110124e+02 + Total O = 5.551511e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 2.162e-07 2.005e-07 -6.665 -6.698 -0.033 -4.07 + H+ 5.401e-08 5.048e-08 -7.268 -7.297 -0.029 0.00 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +C(-4) 1.394e-25 + CH4 1.394e-25 1.395e-25 -24.856 -24.855 0.000 35.46 +C(4) 3.622e-03 + HCO3- 3.224e-03 2.998e-03 -2.492 -2.523 -0.032 24.73 + CO2 3.399e-04 3.403e-04 -3.469 -3.468 0.000 34.43 + CaHCO3+ 4.887e-05 4.549e-05 -4.311 -4.342 -0.031 9.70 + CaCO3 5.559e-06 5.565e-06 -5.255 -5.255 0.000 -14.60 + CO3-2 3.724e-06 2.785e-06 -5.429 -5.555 -0.126 -5.13 + (CO2)2 2.123e-09 2.125e-09 -8.673 -8.673 0.000 68.87 +Ca 1.646e-03 + Ca+2 1.591e-03 1.189e-03 -2.798 -2.925 -0.126 -18.02 + CaHCO3+ 4.887e-05 4.549e-05 -4.311 -4.342 -0.031 9.70 + CaCO3 5.559e-06 5.565e-06 -5.255 -5.255 0.000 -14.60 + CaOH+ 4.213e-09 3.910e-09 -8.375 -8.408 -0.032 (0) +H(0) 5.084e-15 + H2 2.542e-15 2.545e-15 -14.595 -14.594 0.000 28.61 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -63.192 -63.191 0.000 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Aragonite -0.14 -8.48 -8.34 CaCO3 + Calcite 0.00 -8.48 -8.48 CaCO3 + CH4(g) -22.05 -24.86 -2.80 CH4 + CO2(g) -2.00 -3.47 -1.47 CO2 Pressure 0.0 atm, phi 1.000 + H2(g) -11.49 -14.59 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + O2(g) -60.30 -63.19 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + + TITLE Example 3, part B.--Definition of seawater. + SOLUTION 2 Seawater + units ppm + pH 8.22 + pe 8.451 + density 1.023 + temp 25.0 + Ca 412.3 + Mg 1291.8 + Na 10768.0 + K 399.1 + Si 4.28 + Cl 19353.0 + Alkalinity 141.682 as HCO3 + S(6) 2712.0 + END +----- +TITLE +----- + + Example 3, part B.--Definition of seawater. + +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 2. Seawater + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Alkalinity 2.406e-03 2.406e-03 + Ca 1.066e-02 1.066e-02 + Cl 5.657e-01 5.657e-01 + K 1.058e-02 1.058e-02 + Mg 5.507e-02 5.507e-02 + Na 4.854e-01 4.854e-01 + S(6) 2.926e-02 2.926e-02 + Si 7.382e-05 7.382e-05 + +----------------------------Description of solution---------------------------- + + pH = 8.220 + pe = 8.451 + Specific Conductance (µS/cm, 25°C) = 52630 + Density (g/cm³) = 1.02323 + Volume (L) = 1.01282 + Activity of water = 0.981 + Ionic strength (mol/kgw) = 6.747e-01 + Mass of water (kg) = 1.000e+00 + Total carbon (mol/kg) = 2.182e-03 + Total CO2 (mol/kg) = 2.182e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 7.967e-04 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 + Iterations = 7 + Total H = 1.110147e+02 + Total O = 5.563009e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 2.705e-06 1.647e-06 -5.568 -5.783 -0.215 -2.63 + H+ 7.984e-09 6.026e-09 -8.098 -8.220 -0.122 0.00 + H2O 5.551e+01 9.806e-01 1.744 -0.009 0.000 18.07 +C(4) 2.182e-03 + HCO3- 1.485e-03 1.003e-03 -2.828 -2.999 -0.171 26.98 + MgHCO3+ 2.560e-04 1.610e-04 -3.592 -3.793 -0.201 5.82 + NaHCO3 1.658e-04 1.936e-04 -3.780 -3.713 0.067 1.80 + MgCO3 8.748e-05 1.022e-04 -4.058 -3.991 0.067 -17.09 + NaCO3- 6.682e-05 4.991e-05 -4.175 -4.302 -0.127 2.88 + CaHCO3+ 4.454e-05 3.081e-05 -4.351 -4.511 -0.160 9.96 + CO3-2 3.753e-05 7.804e-06 -4.426 -5.108 -0.682 -1.97 + CaCO3 2.703e-05 3.158e-05 -4.568 -4.501 0.067 -14.60 + CO2 1.186e-05 1.385e-05 -4.926 -4.858 0.067 34.43 + (CO2)2 3.016e-12 3.523e-12 -11.521 -11.453 0.067 68.87 +Ca 1.066e-02 + Ca+2 9.634e-03 2.409e-03 -2.016 -2.618 -0.602 -16.69 + CaSO4 9.548e-04 1.115e-03 -3.020 -2.953 0.067 7.50 + CaHCO3+ 4.454e-05 3.081e-05 -4.351 -4.511 -0.160 9.96 + CaCO3 2.703e-05 3.158e-05 -4.568 -4.501 0.067 -14.60 + CaOH+ 8.711e-08 6.505e-08 -7.060 -7.187 -0.127 (0) + CaHSO4+ 5.915e-11 4.418e-11 -10.228 -10.355 -0.127 (0) +Cl 5.657e-01 + Cl- 5.657e-01 3.568e-01 -0.247 -0.448 -0.200 18.79 +H(0) 5.515e-37 + H2 2.758e-37 3.221e-37 -36.559 -36.492 0.067 28.61 +K 1.058e-02 + K+ 1.040e-02 6.483e-03 -1.983 -2.188 -0.205 9.66 + KSO4- 1.756e-04 1.186e-04 -3.755 -3.926 -0.171 34.85 +Mg 5.507e-02 + Mg+2 4.754e-02 1.372e-02 -1.323 -1.863 -0.540 -20.41 + MgSO4 7.170e-03 8.375e-03 -2.144 -2.077 0.067 5.84 + MgHCO3+ 2.560e-04 1.610e-04 -3.592 -3.793 -0.201 5.82 + MgCO3 8.748e-05 1.022e-04 -4.058 -3.991 0.067 -17.09 + MgOH+ 1.151e-05 8.107e-06 -4.939 -5.091 -0.152 (0) +Na 4.854e-01 + Na+ 4.785e-01 3.434e-01 -0.320 -0.464 -0.144 -0.50 + NaSO4- 6.637e-03 4.482e-03 -2.178 -2.349 -0.171 21.21 + NaHCO3 1.658e-04 1.936e-04 -3.780 -3.713 0.067 1.80 + NaCO3- 6.682e-05 4.991e-05 -4.175 -4.302 -0.127 2.88 + NaOH 4.843e-17 5.657e-17 -16.315 -16.247 0.067 (0) +O(0) 6.615e-20 + O2 3.307e-20 3.863e-20 -19.481 -19.413 0.067 30.40 +S(6) 2.926e-02 + SO4-2 1.432e-02 2.604e-03 -1.844 -2.584 -0.740 17.49 + MgSO4 7.170e-03 8.375e-03 -2.144 -2.077 0.067 5.84 + NaSO4- 6.637e-03 4.482e-03 -2.178 -2.349 -0.171 21.21 + CaSO4 9.548e-04 1.115e-03 -3.020 -2.953 0.067 7.50 + KSO4- 1.756e-04 1.186e-04 -3.755 -3.926 -0.171 34.85 + HSO4- 2.042e-09 1.525e-09 -8.690 -8.817 -0.127 40.96 + CaHSO4+ 5.915e-11 4.418e-11 -10.228 -10.355 -0.127 (0) +Si 7.382e-05 + H4SiO4 7.061e-05 8.248e-05 -4.151 -4.084 0.067 52.08 + H3SiO4- 3.210e-06 2.018e-06 -5.494 -5.695 -0.201 28.72 + H2SiO4-2 1.096e-10 2.279e-11 -9.960 -10.642 -0.682 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Anhydrite -0.93 -5.20 -4.28 CaSO4 + Aragonite 0.61 -7.73 -8.34 CaCO3 + Calcite 0.75 -7.73 -8.48 CaCO3 + Chalcedony -0.52 -4.07 -3.55 SiO2 + Chrysotile 3.36 35.56 32.20 Mg3Si2O5(OH)4 + CO2(g) -3.39 -4.86 -1.47 CO2 + Dolomite 2.39 -14.70 -17.09 CaMg(CO3)2 + Gypsum -0.64 -5.22 -4.58 CaSO4:2H2O + H2(g) -33.39 -36.49 -3.10 H2 + H2O(g) -1.51 -0.01 1.50 H2O + Halite -2.48 -0.91 1.57 NaCl + O2(g) -16.52 -19.41 -2.89 O2 + Quartz -0.09 -4.07 -3.98 SiO2 + Sepiolite 1.15 16.91 15.76 Mg2Si3O7.5OH:3H2O + Sepiolite(d) -1.75 16.91 18.66 Mg2Si3O7.5OH:3H2O + SiO2(a) -1.35 -4.07 -2.71 SiO2 + Sylvite -3.54 -2.64 0.90 KCl + Talc 6.03 27.43 21.40 Mg3Si4O10(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 3. +------------------------------------ + + TITLE Example 3, part C.--Mix 70% groundwater, 30% seawater. + MIX 1 + 1 0.7 + 2 0.3 + SAVE solution 3 + END +----- +TITLE +----- + + Example 3, part C.--Mix 70% groundwater, 30% seawater. + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using mix 1. + +Mixture 1. + + 7.000e-01 Solution 1 Solution after simulation 1. + 3.000e-01 Solution 2 Seawater + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 3.190e-03 3.190e-03 + Ca 4.350e-03 4.350e-03 + Cl 1.697e-01 1.697e-01 + K 3.173e-03 3.173e-03 + Mg 1.652e-02 1.652e-02 + Na 1.456e-01 1.456e-01 + S 8.777e-03 8.777e-03 + Si 2.215e-05 2.215e-05 + +----------------------------Description of solution---------------------------- + + pH = 7.349 Charge balance + pe = -1.871 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 18383 + Density (g/cm³) = 1.00525 + Volume (L) = 1.00580 + Activity of water = 0.994 + Ionic strength (mol/kgw) = 2.088e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 3.026e-03 + Total CO2 (mol/kg) = 3.190e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.390e-04 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 + Iterations = 12 + Total H = 1.110131e+02 + Total O = 5.554960e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 3.194e-07 2.247e-07 -6.496 -6.648 -0.153 -3.48 + H+ 5.626e-08 4.478e-08 -7.250 -7.349 -0.099 0.00 + H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07 +C(-4) 7.127e-24 + CH4 7.127e-24 7.478e-24 -23.147 -23.126 0.021 35.46 +C(4) 3.190e-03 + HCO3- 2.657e-03 1.975e-03 -2.576 -2.704 -0.129 25.56 + CO2 1.907e-04 2.001e-04 -3.720 -3.699 0.021 34.43 + MgHCO3+ 1.603e-04 1.146e-04 -3.795 -3.941 -0.146 5.72 + NaHCO3 1.140e-04 1.196e-04 -3.943 -3.922 0.021 1.80 + CaHCO3+ 4.211e-05 3.175e-05 -4.376 -4.498 -0.123 9.88 + MgCO3 9.329e-06 9.789e-06 -5.030 -5.009 0.021 -17.09 + CO3-2 6.770e-06 2.069e-06 -5.169 -5.684 -0.515 -3.57 + NaCO3- 5.569e-06 4.147e-06 -5.254 -5.382 -0.128 0.35 + CaCO3 4.172e-06 4.378e-06 -5.380 -5.359 0.021 -14.60 + (CO2)2 7.003e-10 7.347e-10 -9.155 -9.134 0.021 68.87 +Ca 4.350e-03 + Ca+2 3.966e-03 1.260e-03 -2.402 -2.900 -0.498 -17.20 + CaSO4 3.381e-04 3.548e-04 -3.471 -3.450 0.021 7.50 + CaHCO3+ 4.211e-05 3.175e-05 -4.376 -4.498 -0.123 9.88 + CaCO3 4.172e-06 4.378e-06 -5.380 -5.359 0.021 -14.60 + CaOH+ 6.232e-09 4.641e-09 -8.205 -8.333 -0.128 (0) + CaHSO4+ 1.402e-10 1.044e-10 -9.853 -9.981 -0.128 (0) +Cl 1.697e-01 + Cl- 1.697e-01 1.209e-01 -0.770 -0.918 -0.147 18.47 +H(0) 1.494e-14 + H2 7.472e-15 7.840e-15 -14.127 -14.106 0.021 28.61 +K 3.173e-03 + K+ 3.140e-03 2.225e-03 -2.503 -2.653 -0.150 9.35 + KSO4- 3.330e-05 2.476e-05 -4.478 -4.606 -0.129 34.51 +Mg 1.652e-02 + Mg+2 1.460e-02 4.958e-03 -1.836 -2.305 -0.469 -20.91 + MgSO4 1.754e-03 1.841e-03 -2.756 -2.735 0.021 5.84 + MgHCO3+ 1.603e-04 1.146e-04 -3.795 -3.941 -0.146 5.72 + MgCO3 9.329e-06 9.789e-06 -5.030 -5.009 0.021 -17.09 + MgOH+ 5.244e-07 3.997e-07 -6.280 -6.398 -0.118 (0) +Na 1.456e-01 + Na+ 1.444e-01 1.077e-01 -0.841 -0.968 -0.127 -0.92 + NaSO4- 1.149e-03 8.545e-04 -2.940 -3.068 -0.129 17.65 + NaHCO3 1.140e-04 1.196e-04 -3.943 -3.922 0.021 1.80 + NaCO3- 5.569e-06 4.147e-06 -5.254 -5.382 -0.128 0.35 + NaOH 2.305e-18 2.419e-18 -17.637 -17.616 0.021 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -64.195 -64.174 0.021 30.40 +S(-2) 8.755e-21 + HS- 6.935e-21 4.878e-21 -20.159 -20.312 -0.153 21.00 + H2S 1.820e-21 1.910e-21 -20.740 -20.719 0.021 37.16 + S-2 4.484e-26 1.316e-26 -25.348 -25.881 -0.533 (0) +S(6) 8.777e-03 + SO4-2 5.502e-03 1.584e-03 -2.259 -2.800 -0.541 16.12 + MgSO4 1.754e-03 1.841e-03 -2.756 -2.735 0.021 5.84 + NaSO4- 1.149e-03 8.545e-04 -2.940 -3.068 -0.129 17.65 + CaSO4 3.381e-04 3.548e-04 -3.471 -3.450 0.021 7.50 + KSO4- 3.330e-05 2.476e-05 -4.478 -4.606 -0.129 34.51 + HSO4- 9.259e-09 6.895e-09 -8.033 -8.161 -0.128 40.66 + CaHSO4+ 1.402e-10 1.044e-10 -9.853 -9.981 -0.128 (0) +Si 2.215e-05 + H4SiO4 2.204e-05 2.313e-05 -4.657 -4.636 0.021 52.08 + H3SiO4- 1.065e-07 7.615e-08 -6.973 -7.118 -0.146 28.38 + H2SiO4-2 3.785e-13 1.157e-13 -12.422 -12.937 -0.515 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Anhydrite -1.42 -5.70 -4.28 CaSO4 + Aragonite -0.25 -8.58 -8.34 CaCO3 + Calcite -0.10 -8.58 -8.48 CaCO3 + CH4(g) -20.32 -23.13 -2.80 CH4 + Chalcedony -1.08 -4.63 -3.55 SiO2 + Chrysotile -4.30 27.91 32.20 Mg3Si2O5(OH)4 + CO2(g) -2.23 -3.70 -1.47 CO2 + Dolomite 0.52 -16.57 -17.09 CaMg(CO3)2 + Gypsum -1.12 -5.71 -4.58 CaSO4:2H2O + H2(g) -11.00 -14.11 -3.10 H2 + H2O(g) -1.51 -0.00 1.50 H2O + H2S(g) -19.67 -27.66 -7.99 H2S + Halite -3.46 -1.89 1.57 NaCl + O2(g) -61.28 -64.17 -2.89 O2 + Quartz -0.65 -4.63 -3.98 SiO2 + Sepiolite -4.88 10.88 15.76 Mg2Si3O7.5OH:3H2O + Sepiolite(d) -7.78 10.88 18.66 Mg2Si3O7.5OH:3H2O + SiO2(a) -1.92 -4.63 -2.71 SiO2 + Sulfur -14.65 -9.76 4.88 S + Sylvite -4.47 -3.57 0.90 KCl + Talc -2.75 18.65 21.40 Mg3Si4O10(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 4. +------------------------------------ + + TITLE Example 3, part D.--Equilibrate mixture with calcite and dolomite. + EQUILIBRIUM_PHASES 1 + Calcite 0.0 + Dolomite 0.0 + USE solution 3 + END +----- +TITLE +----- + + Example 3, part D.--Equilibrate mixture with calcite and dolomite. + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 3. Solution after simulation 3. +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Calcite 0.00 -8.48 -8.48 1.000e+01 9.984e+00 -1.561e-02 +Dolomite 0.00 -17.09 -17.09 1.000e+01 1.001e+01 7.884e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 3.029e-03 3.029e-03 + Ca 1.207e-02 1.207e-02 + Cl 1.697e-01 1.697e-01 + K 3.173e-03 3.173e-03 + Mg 8.636e-03 8.636e-03 + Na 1.456e-01 1.456e-01 + S 8.777e-03 8.777e-03 + Si 2.215e-05 2.215e-05 + +----------------------------Description of solution---------------------------- + + pH = 7.055 Charge balance + pe = -1.748 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 18465 + Density (g/cm³) = 1.00533 + Volume (L) = 1.00583 + Activity of water = 0.994 + Ionic strength (mol/kgw) = 2.091e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.705e-03 + Total CO2 (mol/kg) = 3.029e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.390e-04 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 + Iterations = 5 + Total H = 1.110131e+02 + Total O = 5.554912e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.625e-07 1.143e-07 -6.789 -6.942 -0.153 -3.48 + H+ 1.106e-07 8.804e-08 -6.956 -7.055 -0.099 0.00 + H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07 +C(-4) 2.937e-22 + CH4 2.937e-22 3.082e-22 -21.532 -21.511 0.021 35.46 +C(4) 3.029e-03 + HCO3- 2.395e-03 1.780e-03 -2.621 -2.749 -0.129 25.56 + CO2 3.379e-04 3.545e-04 -3.471 -3.450 0.021 34.43 + CaHCO3+ 1.052e-04 7.934e-05 -3.978 -4.101 -0.123 9.88 + NaHCO3 1.027e-04 1.078e-04 -3.988 -3.968 0.021 1.80 + MgHCO3+ 7.538e-05 5.390e-05 -4.123 -4.268 -0.146 5.72 + CaCO3 5.303e-06 5.565e-06 -5.275 -5.255 0.021 -14.60 + CO3-2 3.105e-06 9.484e-07 -5.508 -6.023 -0.515 -3.57 + NaCO3- 2.553e-06 1.901e-06 -5.593 -5.721 -0.128 0.35 + MgCO3 2.231e-06 2.341e-06 -5.651 -5.631 0.021 -17.09 + (CO2)2 2.198e-09 2.307e-09 -8.658 -8.637 0.021 68.87 +Ca 1.207e-02 + Ca+2 1.100e-02 3.493e-03 -1.959 -2.457 -0.498 -17.19 + CaSO4 9.634e-04 1.011e-03 -3.016 -2.995 0.021 7.50 + CaHCO3+ 1.052e-04 7.934e-05 -3.978 -4.101 -0.123 9.88 + CaCO3 5.303e-06 5.565e-06 -5.275 -5.255 0.021 -14.60 + CaOH+ 8.789e-09 6.545e-09 -8.056 -8.184 -0.128 (0) + CaHSO4+ 7.856e-10 5.850e-10 -9.105 -9.233 -0.128 (0) +Cl 1.697e-01 + Cl- 1.697e-01 1.209e-01 -0.770 -0.918 -0.147 18.47 +H(0) 3.281e-14 + H2 1.641e-14 1.722e-14 -13.785 -13.764 0.021 28.61 +K 3.173e-03 + K+ 3.139e-03 2.224e-03 -2.503 -2.653 -0.150 9.35 + KSO4- 3.421e-05 2.543e-05 -4.466 -4.595 -0.129 34.51 +Mg 8.636e-03 + Mg+2 7.618e-03 2.587e-03 -2.118 -2.587 -0.469 -20.91 + MgSO4 9.408e-04 9.872e-04 -3.027 -3.006 0.021 5.84 + MgHCO3+ 7.538e-05 5.390e-05 -4.123 -4.268 -0.146 5.72 + MgCO3 2.231e-06 2.341e-06 -5.651 -5.631 0.021 -17.09 + MgOH+ 1.392e-07 1.061e-07 -6.856 -6.974 -0.118 (0) +Na 1.456e-01 + Na+ 1.443e-01 1.076e-01 -0.841 -0.968 -0.127 -0.92 + NaSO4- 1.181e-03 8.780e-04 -2.928 -3.056 -0.129 17.65 + NaHCO3 1.027e-04 1.078e-04 -3.988 -3.968 0.021 1.80 + NaCO3- 2.553e-06 1.901e-06 -5.593 -5.721 -0.128 0.35 + NaOH 1.172e-18 1.230e-18 -17.931 -17.910 0.021 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -64.878 -64.857 0.021 30.40 +S(-2) 4.940e-19 + HS- 3.259e-19 2.292e-19 -18.487 -18.640 -0.153 21.00 + H2S 1.681e-19 1.764e-19 -18.774 -18.753 0.021 37.16 + S-2 1.072e-24 3.145e-25 -23.970 -24.502 -0.533 (0) +S(6) 8.777e-03 + SO4-2 5.658e-03 1.628e-03 -2.247 -2.788 -0.541 16.12 + NaSO4- 1.181e-03 8.780e-04 -2.928 -3.056 -0.129 17.65 + CaSO4 9.634e-04 1.011e-03 -3.016 -2.995 0.021 7.50 + MgSO4 9.408e-04 9.872e-04 -3.027 -3.006 0.021 5.84 + KSO4- 3.421e-05 2.543e-05 -4.466 -4.595 -0.129 34.51 + HSO4- 1.871e-08 1.393e-08 -7.728 -7.856 -0.128 40.66 + CaHSO4+ 7.856e-10 5.850e-10 -9.105 -9.233 -0.128 (0) +Si 2.215e-05 + H4SiO4 2.209e-05 2.318e-05 -4.656 -4.635 0.021 52.08 + H3SiO4- 5.430e-08 3.883e-08 -7.265 -7.411 -0.146 28.38 + H2SiO4-2 9.822e-14 3.000e-14 -13.008 -13.523 -0.515 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Anhydrite -0.97 -5.25 -4.28 CaSO4 + Aragonite -0.14 -8.48 -8.34 CaCO3 + Calcite 0.00 -8.48 -8.48 CaCO3 + CH4(g) -18.71 -21.51 -2.80 CH4 + Chalcedony -1.08 -4.63 -3.55 SiO2 + Chrysotile -6.90 25.30 32.20 Mg3Si2O5(OH)4 + CO2(g) -1.98 -3.45 -1.47 CO2 + Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 + Gypsum -0.67 -5.25 -4.58 CaSO4:2H2O + H2(g) -10.66 -13.76 -3.10 H2 + H2O(g) -1.51 -0.00 1.50 H2O + H2S(g) -17.70 -25.70 -7.99 H2S + Halite -3.46 -1.89 1.57 NaCl + O2(g) -61.96 -64.86 -2.89 O2 + Quartz -0.65 -4.63 -3.98 SiO2 + Sepiolite -6.62 9.14 15.76 Mg2Si3O7.5OH:3H2O + Sepiolite(d) -9.52 9.14 18.66 Mg2Si3O7.5OH:3H2O + SiO2(a) -1.92 -4.63 -2.71 SiO2 + Sulfur -13.02 -8.14 4.88 S + Sylvite -4.47 -3.57 0.90 KCl + Talc -5.36 16.04 21.40 Mg3Si4O10(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 5. +------------------------------------ + + TITLE Example 3, part E.--Equilibrate mixture with calcite only. + EQUILIBRIUM_PHASES 2 + Calcite 0.0 + USE solution 3 + END +----- +TITLE +----- + + Example 3, part E.--Equilibrate mixture with calcite only. + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 3. Solution after simulation 3. +Using pure phase assemblage 2. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -3.968e-05 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 3.229e-03 3.229e-03 + Ca 4.390e-03 4.390e-03 + Cl 1.697e-01 1.697e-01 + K 3.173e-03 3.173e-03 + Mg 1.652e-02 1.652e-02 + Na 1.456e-01 1.456e-01 + S 8.777e-03 8.777e-03 + Si 2.215e-05 2.215e-05 + +----------------------------Description of solution---------------------------- + + pH = 7.440 Charge balance + pe = -2.133 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 18387 + Density (g/cm³) = 1.00525 + Volume (L) = 1.00580 + Activity of water = 0.994 + Ionic strength (mol/kgw) = 2.089e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 3.105e-03 + Total CO2 (mol/kg) = 3.229e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.390e-04 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 + Iterations = 3 + Total H = 1.110131e+02 + Total O = 5.554972e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 3.940e-07 2.771e-07 -6.405 -6.557 -0.153 -3.48 + H+ 4.562e-08 3.631e-08 -7.341 -7.440 -0.099 0.00 + H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07 +C(-4) 1.385e-22 + CH4 1.385e-22 1.454e-22 -21.858 -21.838 0.021 35.46 +C(4) 3.229e-03 + HCO3- 2.715e-03 2.019e-03 -2.566 -2.695 -0.129 25.56 + MgHCO3+ 1.637e-04 1.171e-04 -3.786 -3.932 -0.146 5.72 + CO2 1.580e-04 1.658e-04 -3.801 -3.780 0.021 34.43 + NaHCO3 1.165e-04 1.222e-04 -3.934 -3.913 0.021 1.80 + CaHCO3+ 4.340e-05 3.272e-05 -4.363 -4.485 -0.123 9.88 + MgCO3 1.175e-05 1.233e-05 -4.930 -4.909 0.021 -17.09 + CO3-2 8.533e-06 2.607e-06 -5.069 -5.584 -0.515 -3.57 + NaCO3- 7.018e-06 5.226e-06 -5.154 -5.282 -0.128 0.35 + CaCO3 5.304e-06 5.565e-06 -5.275 -5.255 0.021 -14.60 + (CO2)2 4.808e-10 5.045e-10 -9.318 -9.297 0.021 68.87 +Ca 4.390e-03 + Ca+2 4.000e-03 1.271e-03 -2.398 -2.896 -0.498 -17.20 + CaSO4 3.409e-04 3.577e-04 -3.467 -3.446 0.021 7.50 + CaHCO3+ 4.340e-05 3.272e-05 -4.363 -4.485 -0.123 9.88 + CaCO3 5.304e-06 5.565e-06 -5.275 -5.255 0.021 -14.60 + CaOH+ 7.752e-09 5.773e-09 -8.111 -8.239 -0.128 (0) + CaHSO4+ 1.146e-10 8.537e-11 -9.941 -10.069 -0.128 (0) +Cl 1.697e-01 + Cl- 1.697e-01 1.209e-01 -0.770 -0.918 -0.147 18.47 +H(0) 3.289e-14 + H2 1.644e-14 1.725e-14 -13.784 -13.763 0.021 28.61 +K 3.173e-03 + K+ 3.140e-03 2.225e-03 -2.503 -2.653 -0.150 9.35 + KSO4- 3.329e-05 2.475e-05 -4.478 -4.606 -0.129 34.51 +Mg 1.652e-02 + Mg+2 1.459e-02 4.956e-03 -1.836 -2.305 -0.469 -20.91 + MgSO4 1.753e-03 1.839e-03 -2.756 -2.735 0.021 5.84 + MgHCO3+ 1.637e-04 1.171e-04 -3.786 -3.932 -0.146 5.72 + MgCO3 1.175e-05 1.233e-05 -4.930 -4.909 0.021 -17.09 + MgOH+ 6.464e-07 4.927e-07 -6.189 -6.307 -0.118 (0) +Na 1.456e-01 + Na+ 1.444e-01 1.076e-01 -0.841 -0.968 -0.127 -0.92 + NaSO4- 1.149e-03 8.541e-04 -2.940 -3.068 -0.129 17.65 + NaHCO3 1.165e-04 1.222e-04 -3.934 -3.913 0.021 1.80 + NaCO3- 7.018e-06 5.226e-06 -5.154 -5.282 -0.128 0.35 + NaOH 2.843e-18 2.983e-18 -17.546 -17.525 0.021 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -64.880 -64.859 0.021 30.40 +S(-2) 1.599e-19 + HS- 1.319e-19 9.275e-20 -18.880 -19.033 -0.153 21.00 + H2S 2.806e-20 2.945e-20 -19.552 -19.531 0.021 37.16 + S-2 1.052e-24 3.085e-25 -23.978 -24.511 -0.533 (0) +S(6) 8.777e-03 + SO4-2 5.501e-03 1.583e-03 -2.260 -2.800 -0.541 16.12 + MgSO4 1.753e-03 1.839e-03 -2.756 -2.735 0.021 5.84 + NaSO4- 1.149e-03 8.541e-04 -2.940 -3.068 -0.129 17.65 + CaSO4 3.409e-04 3.577e-04 -3.467 -3.446 0.021 7.50 + KSO4- 3.329e-05 2.475e-05 -4.478 -4.606 -0.129 34.51 + HSO4- 7.505e-09 5.589e-09 -8.125 -8.253 -0.128 40.66 + CaHSO4+ 1.146e-10 8.537e-11 -9.941 -10.069 -0.128 (0) +Si 2.215e-05 + H4SiO4 2.202e-05 2.310e-05 -4.657 -4.636 0.021 52.08 + H3SiO4- 1.312e-07 9.381e-08 -6.882 -7.028 -0.146 28.37 + H2SiO4-2 5.752e-13 1.757e-13 -12.240 -12.755 -0.515 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Anhydrite -1.42 -5.70 -4.28 CaSO4 + Aragonite -0.14 -8.48 -8.34 CaCO3 + Calcite 0.00 -8.48 -8.48 CaCO3 + CH4(g) -19.04 -21.84 -2.80 CH4 + Chalcedony -1.08 -4.63 -3.55 SiO2 + Chrysotile -3.75 28.45 32.20 Mg3Si2O5(OH)4 + CO2(g) -2.31 -3.78 -1.47 CO2 + Dolomite 0.72 -16.37 -17.09 CaMg(CO3)2 + Gypsum -1.12 -5.70 -4.58 CaSO4:2H2O + H2(g) -10.66 -13.76 -3.10 H2 + H2O(g) -1.51 -0.00 1.50 H2O + H2S(g) -18.48 -26.47 -7.99 H2S + Halite -3.46 -1.89 1.57 NaCl + O2(g) -61.97 -64.86 -2.89 O2 + Quartz -0.65 -4.63 -3.98 SiO2 + Sepiolite -4.52 11.24 15.76 Mg2Si3O7.5OH:3H2O + Sepiolite(d) -7.42 11.24 18.66 Mg2Si3O7.5OH:3H2O + SiO2(a) -1.92 -4.63 -2.71 SiO2 + Sulfur -13.80 -8.92 4.88 S + Sylvite -4.47 -3.57 0.90 KCl + Talc -2.21 19.19 21.40 Mg3Si4O10(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 6. +------------------------------------ + +------------------------------- +End of Run after 0.017 Seconds. +------------------------------- + diff --git a/phreeqc3-examples/ex4 b/phreeqc3-examples/ex4 new file mode 100644 index 00000000..d7b0b889 --- /dev/null +++ b/phreeqc3-examples/ex4 @@ -0,0 +1,24 @@ +TITLE Example 4a.--Rainwater evaporation +SOLUTION 1 Precipitation from Central Oklahoma + units mg/L + pH 4.5 # estimated + temp 25.0 + Ca .384 + Mg .043 + Na .141 + K .036 + Cl .236 + C(4) .1 CO2(g) -3.5 + S(6) 1.3 + N(-3) .208 + N(5) .237 +REACTION 1 + H2O -1.0 + 52.73 moles +SAVE solution 2 +END +TITLE Example 4b.--Factor of 20 more solution +MIX + 2 20. +SAVE solution 3 +END diff --git a/phreeqc3-examples/ex4.out b/phreeqc3-examples/ex4.out new file mode 100644 index 00000000..31ac9193 --- /dev/null +++ b/phreeqc3-examples/ex4.out @@ -0,0 +1,498 @@ + Input file: ../examples/ex4 + Output file: ex4.out +Database file: ../database/phreeqc.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Example 4a.--Rainwater evaporation + SOLUTION 1 Precipitation from Central Oklahoma + units mg/L + pH 4.5 # estimated + temp 25.0 + Ca .384 + Mg .043 + Na .141 + K .036 + Cl .236 + C(4) .1 CO2(g) -3.5 + S(6) 1.3 + N(-3) .208 + N(5) .237 + REACTION 1 + H2O -1.0 + 52.73 moles + SAVE solution 2 + END +----- +TITLE +----- + + Example 4a.--Rainwater evaporation + +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. Precipitation from Central Oklahoma + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C(4) 1.091e-05 1.091e-05 Equilibrium with CO2(g) + Ca 9.581e-06 9.581e-06 + Cl 6.657e-06 6.657e-06 + K 9.207e-07 9.207e-07 + Mg 1.769e-06 1.769e-06 + N(-3) 1.485e-05 1.485e-05 + N(5) 1.692e-05 1.692e-05 + Na 6.133e-06 6.133e-06 + S(6) 1.353e-05 1.353e-05 + +----------------------------Description of solution---------------------------- + + pH = 4.500 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 17 + Density (g/cm³) = 0.99705 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 8.839e-05 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -3.185e-05 + Total CO2 (mol/kg) = 1.091e-05 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.581e-05 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 20.29 + Iterations = 3 + Total H = 1.110125e+02 + Total O = 5.550634e+01 + +---------------------------------Redox couples--------------------------------- + + Redox couple pe Eh (volts) + + N(-3)/N(5) 9.2667 0.5482 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 3.196e-05 3.162e-05 -4.495 -4.500 -0.005 0.00 + OH- 3.236e-10 3.201e-10 -9.490 -9.495 -0.005 -4.13 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +C(4) 1.091e-05 + CO2 1.076e-05 1.076e-05 -4.968 -4.968 0.000 34.43 + HCO3- 1.530e-07 1.513e-07 -6.815 -6.820 -0.005 24.66 + CaHCO3+ 1.787e-11 1.767e-11 -10.748 -10.753 -0.005 9.65 + MgHCO3+ 3.023e-12 2.990e-12 -11.520 -11.524 -0.005 5.46 + (CO2)2 2.125e-12 2.125e-12 -11.673 -11.673 0.000 68.87 + NaHCO3 5.163e-13 5.163e-13 -12.287 -12.287 0.000 1.80 + CO3-2 2.344e-13 2.244e-13 -12.630 -12.649 -0.019 -5.36 + CaCO3 3.451e-15 3.451e-15 -14.462 -14.462 0.000 -14.60 + MgCO3 3.617e-16 3.617e-16 -15.442 -15.442 0.000 -17.09 + NaCO3- 2.563e-17 2.535e-17 -16.591 -16.596 -0.005 -1.05 +Ca 9.581e-06 + Ca+2 9.560e-06 9.153e-06 -5.020 -5.038 -0.019 -18.22 + CaSO4 2.098e-08 2.098e-08 -7.678 -7.678 0.000 7.50 + CaHCO3+ 1.787e-11 1.767e-11 -10.748 -10.753 -0.005 9.65 + CaHSO4+ 4.409e-12 4.361e-12 -11.356 -11.360 -0.005 (0) + CaOH+ 4.856e-14 4.804e-14 -13.314 -13.318 -0.005 (0) + CaCO3 3.451e-15 3.451e-15 -14.462 -14.462 0.000 -14.60 +Cl 6.657e-06 + Cl- 6.657e-06 6.584e-06 -5.177 -5.181 -0.005 18.05 +H(0) 1.416e-20 + H2 7.079e-21 7.079e-21 -20.150 -20.150 0.000 28.61 +K 9.207e-07 + K+ 9.206e-07 9.106e-07 -6.036 -6.041 -0.005 8.99 + KSO4- 8.338e-11 8.248e-11 -10.079 -10.084 -0.005 34.08 +Mg 1.769e-06 + Mg+2 1.764e-06 1.689e-06 -5.754 -5.772 -0.019 -21.90 + MgSO4 5.103e-09 5.103e-09 -8.292 -8.292 0.000 5.84 + MgHCO3+ 3.023e-12 2.990e-12 -11.520 -11.524 -0.005 5.46 + MgOH+ 1.960e-13 1.939e-13 -12.708 -12.712 -0.005 (0) + MgCO3 3.617e-16 3.617e-16 -15.442 -15.442 0.000 -17.09 +N(-3) 1.485e-05 + NH4+ 1.485e-05 1.469e-05 -4.828 -4.833 -0.005 17.94 + NH4SO4- 2.465e-09 2.439e-09 -8.608 -8.613 -0.005 37.59 + NH3 2.646e-10 2.646e-10 -9.577 -9.577 0.000 24.42 +N(5) 1.692e-05 + NO3- 1.692e-05 1.674e-05 -4.772 -4.776 -0.005 29.47 +Na 6.133e-06 + Na+ 6.133e-06 6.066e-06 -5.212 -5.217 -0.005 -1.51 + NaSO4- 3.962e-10 3.919e-10 -9.402 -9.407 -0.005 13.56 + NaHCO3 5.163e-13 5.163e-13 -12.287 -12.287 0.000 1.80 + NaCO3- 2.563e-17 2.535e-17 -16.591 -16.596 -0.005 -1.05 + NaOH 1.942e-25 1.942e-25 -24.712 -24.712 0.000 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -52.080 -52.080 0.000 30.40 +S(6) 1.353e-05 + SO4-2 1.346e-05 1.289e-05 -4.871 -4.890 -0.019 14.43 + HSO4- 4.007e-08 3.963e-08 -7.397 -7.402 -0.005 40.26 + CaSO4 2.098e-08 2.098e-08 -7.678 -7.678 0.000 7.50 + MgSO4 5.103e-09 5.103e-09 -8.292 -8.292 0.000 5.84 + NH4SO4- 2.465e-09 2.439e-09 -8.608 -8.613 -0.005 37.59 + NaSO4- 3.962e-10 3.919e-10 -9.402 -9.407 -0.005 13.56 + KSO4- 8.338e-11 8.248e-11 -10.079 -10.084 -0.005 34.08 + CaHSO4+ 4.409e-12 4.361e-12 -11.356 -11.360 -0.005 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Anhydrite -5.65 -9.93 -4.28 CaSO4 + Aragonite -9.35 -17.69 -8.34 CaCO3 + Calcite -9.21 -17.69 -8.48 CaCO3 + CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 + Dolomite -19.02 -36.11 -17.09 CaMg(CO3)2 + Gypsum -5.35 -9.93 -4.58 CaSO4:2H2O + H2(g) -17.05 -20.15 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + Halite -11.97 -10.40 1.57 NaCl + NH3(g) -11.37 -9.58 1.80 NH3 + O2(g) -49.19 -52.08 -2.89 O2 + Sylvite -12.12 -11.22 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Precipitation from Central Oklahoma +Using reaction 1. + +Reaction 1. + + 5.273e+01 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 2.182e-04 1.091e-05 + Ca 1.916e-04 9.581e-06 + Cl 1.331e-04 6.657e-06 + K 1.841e-05 9.207e-07 + Mg 3.536e-05 1.769e-06 + N 6.352e-04 3.177e-05 + Na 1.226e-04 6.133e-06 + S 2.706e-04 1.353e-05 + +----------------------------Description of solution---------------------------- + + pH = 3.148 Charge balance + pe = 16.529 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 345 + Density (g/cm³) = 0.99709 + Volume (L) = 0.05017 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.531e-03 + Mass of water (kg) = 5.002e-02 + Total alkalinity (eq/kg) = -7.555e-04 + Total CO2 (mol/kg) = 2.182e-04 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.581e-05 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.28 + Iterations = 32 + Total H = 5.552525e+00 + Total O = 2.776344e+00 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 7.406e-04 7.107e-04 -3.130 -3.148 -0.018 0.00 + OH- 1.488e-11 1.424e-11 -10.827 -10.846 -0.019 -4.10 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -136.694 -136.693 0.000 35.46 +C(4) 2.182e-04 + CO2 2.180e-04 2.181e-04 -3.661 -3.661 0.000 34.43 + HCO3- 1.425e-07 1.365e-07 -6.846 -6.865 -0.019 24.69 + (CO2)2 8.730e-10 8.733e-10 -9.059 -9.059 0.000 68.87 + CaHCO3+ 2.842e-10 2.723e-10 -9.546 -9.565 -0.019 9.68 + MgHCO3+ 4.776e-11 4.572e-11 -10.321 -10.340 -0.019 5.48 + NaHCO3 9.001e-12 9.004e-12 -11.046 -11.046 0.000 1.80 + CO3-2 1.070e-14 9.007e-15 -13.971 -14.045 -0.075 -5.24 + CaCO3 2.365e-15 2.366e-15 -14.626 -14.626 0.000 -14.60 + MgCO3 2.460e-16 2.460e-16 -15.609 -15.609 0.000 -17.09 + NaCO3- 2.055e-17 1.967e-17 -16.687 -16.706 -0.019 -1.02 +Ca 1.916e-04 + Ca+2 1.857e-04 1.564e-04 -3.731 -3.806 -0.075 -18.12 + CaSO4 5.802e-06 5.804e-06 -5.236 -5.236 0.000 7.50 + CaHSO4+ 2.832e-08 2.711e-08 -7.548 -7.567 -0.019 (0) + CaHCO3+ 2.842e-10 2.723e-10 -9.546 -9.565 -0.019 9.68 + CaOH+ 3.814e-14 3.651e-14 -13.419 -13.438 -0.019 (0) + CaCO3 2.365e-15 2.366e-15 -14.626 -14.626 0.000 -14.60 +Cl 1.331e-04 + Cl- 1.331e-04 1.274e-04 -3.876 -3.895 -0.019 18.08 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -42.506 -42.506 0.000 28.61 +K 1.841e-05 + K+ 1.838e-05 1.759e-05 -4.736 -4.755 -0.019 9.02 + KSO4- 2.693e-08 2.580e-08 -7.570 -7.588 -0.019 34.11 +Mg 3.536e-05 + Mg+2 3.396e-05 2.863e-05 -4.469 -4.543 -0.074 -21.80 + MgSO4 1.400e-06 1.401e-06 -5.854 -5.854 0.000 5.84 + MgHCO3+ 4.776e-11 4.572e-11 -10.321 -10.340 -0.019 5.48 + MgOH+ 1.526e-13 1.462e-13 -12.817 -12.835 -0.018 (0) + MgCO3 2.460e-16 2.460e-16 -15.609 -15.609 0.000 -17.09 +N(-3) 0.000e+00 + NH4+ 0.000e+00 0.000e+00 -48.437 -48.457 -0.019 17.97 + NH4SO4- 0.000e+00 0.000e+00 -51.008 -51.027 -0.019 37.62 + NH3 0.000e+00 0.000e+00 -54.553 -54.553 0.000 24.42 +N(0) 4.751e-04 + N2 2.375e-04 2.376e-04 -3.624 -3.624 0.000 29.29 +N(3) 2.623e-15 + NO2- 2.623e-15 2.510e-15 -14.581 -14.600 -0.019 24.97 +N(5) 1.601e-04 + NO3- 1.601e-04 1.532e-04 -3.796 -3.815 -0.019 29.50 +Na 1.226e-04 + Na+ 1.225e-04 1.173e-04 -3.912 -3.931 -0.019 -1.47 + NaSO4- 1.281e-07 1.227e-07 -6.892 -6.911 -0.019 13.80 + NaHCO3 9.001e-12 9.004e-12 -11.046 -11.046 0.000 1.80 + NaCO3- 2.055e-17 1.967e-17 -16.687 -16.706 -0.019 -1.02 + NaOH 1.670e-25 1.670e-25 -24.777 -24.777 0.000 (0) +O(0) 8.552e-08 + O2 4.276e-08 4.277e-08 -7.369 -7.369 0.000 30.40 +S(-2) 0.000e+00 + H2S 0.000e+00 0.000e+00 -126.808 -126.808 0.000 37.16 + HS- 0.000e+00 0.000e+00 -130.582 -130.601 -0.019 20.61 + S-2 0.000e+00 0.000e+00 -140.296 -140.371 -0.075 (0) +S(6) 2.706e-04 + SO4-2 2.481e-04 2.087e-04 -3.605 -3.680 -0.075 14.54 + HSO4- 1.507e-05 1.442e-05 -4.822 -4.841 -0.019 40.28 + CaSO4 5.802e-06 5.804e-06 -5.236 -5.236 0.000 7.50 + MgSO4 1.400e-06 1.401e-06 -5.854 -5.854 0.000 5.84 + NaSO4- 1.281e-07 1.227e-07 -6.892 -6.911 -0.019 13.80 + CaHSO4+ 2.832e-08 2.711e-08 -7.548 -7.567 -0.019 (0) + KSO4- 2.693e-08 2.580e-08 -7.570 -7.588 -0.019 34.11 + NH4SO4- 0.000e+00 0.000e+00 -51.008 -51.027 -0.019 37.62 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Anhydrite -3.21 -7.49 -4.28 CaSO4 + Aragonite -9.52 -17.85 -8.34 CaCO3 + Calcite -9.37 -17.85 -8.48 CaCO3 + CH4(g) -133.89 -136.69 -2.80 CH4 + CO2(g) -2.19 -3.66 -1.47 CO2 + Dolomite -19.35 -36.44 -17.09 CaMg(CO3)2 + Gypsum -2.90 -7.49 -4.58 CaSO4:2H2O + H2(g) -39.40 -42.51 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + H2S(g) -125.76 -133.75 -7.99 H2S + Halite -9.40 -7.83 1.57 NaCl + N2(g) -0.45 -3.62 -3.18 N2 + NH3(g) -56.35 -54.55 1.80 NH3 + O2(g) -4.48 -7.37 -2.89 O2 + Sulfur -92.33 -87.45 4.88 S + Sylvite -9.55 -8.65 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + + TITLE Example 4b.--Factor of 20 more solution + MIX + 2 20. + SAVE solution 3 + END +----- +TITLE +----- + + Example 4b.--Factor of 20 more solution + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using mix 1. + +Mixture 1. + + 2.000e+01 Solution 2 Solution after simulation 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 2.182e-04 2.183e-04 + Ca 1.916e-04 1.916e-04 + Cl 1.331e-04 1.331e-04 + K 1.841e-05 1.841e-05 + Mg 3.536e-05 3.537e-05 + N 6.352e-04 6.354e-04 + Na 1.226e-04 1.227e-04 + S 2.706e-04 2.707e-04 + +----------------------------Description of solution---------------------------- + + pH = 3.148 Charge balance + pe = 16.529 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 345 + Density (g/cm³) = 0.99709 + Volume (L) = 1.00332 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.531e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -7.555e-04 + Total CO2 (mol/kg) = 2.182e-04 + Temperature (°C) = 25.00 + Electrical balance (eq) = 5.162e-04 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.28 + Iterations = 0 + Total H = 1.110505e+02 + Total O = 5.552687e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 7.406e-04 7.107e-04 -3.130 -3.148 -0.018 0.00 + OH- 1.488e-11 1.424e-11 -10.827 -10.846 -0.019 -4.10 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -136.694 -136.693 0.000 35.46 +C(4) 2.182e-04 + CO2 2.180e-04 2.181e-04 -3.661 -3.661 0.000 34.43 + HCO3- 1.425e-07 1.365e-07 -6.846 -6.865 -0.019 24.69 + (CO2)2 8.730e-10 8.733e-10 -9.059 -9.059 0.000 68.87 + CaHCO3+ 2.842e-10 2.723e-10 -9.546 -9.565 -0.019 9.68 + MgHCO3+ 4.776e-11 4.572e-11 -10.321 -10.340 -0.019 5.48 + NaHCO3 9.001e-12 9.004e-12 -11.046 -11.046 0.000 1.80 + CO3-2 1.070e-14 9.007e-15 -13.971 -14.045 -0.075 -5.24 + CaCO3 2.365e-15 2.366e-15 -14.626 -14.626 0.000 -14.60 + MgCO3 2.460e-16 2.460e-16 -15.609 -15.609 0.000 -17.09 + NaCO3- 2.055e-17 1.967e-17 -16.687 -16.706 -0.019 -1.02 +Ca 1.916e-04 + Ca+2 1.857e-04 1.564e-04 -3.731 -3.806 -0.075 -18.12 + CaSO4 5.802e-06 5.804e-06 -5.236 -5.236 0.000 7.50 + CaHSO4+ 2.832e-08 2.711e-08 -7.548 -7.567 -0.019 (0) + CaHCO3+ 2.842e-10 2.723e-10 -9.546 -9.565 -0.019 9.68 + CaOH+ 3.814e-14 3.651e-14 -13.419 -13.438 -0.019 (0) + CaCO3 2.365e-15 2.366e-15 -14.626 -14.626 0.000 -14.60 +Cl 1.331e-04 + Cl- 1.331e-04 1.274e-04 -3.876 -3.895 -0.019 18.08 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -42.506 -42.506 0.000 28.61 +K 1.841e-05 + K+ 1.838e-05 1.759e-05 -4.736 -4.755 -0.019 9.02 + KSO4- 2.693e-08 2.580e-08 -7.570 -7.588 -0.019 34.11 +Mg 3.536e-05 + Mg+2 3.396e-05 2.863e-05 -4.469 -4.543 -0.074 -21.80 + MgSO4 1.400e-06 1.401e-06 -5.854 -5.854 0.000 5.84 + MgHCO3+ 4.776e-11 4.572e-11 -10.321 -10.340 -0.019 5.48 + MgOH+ 1.526e-13 1.462e-13 -12.817 -12.835 -0.018 (0) + MgCO3 2.460e-16 2.460e-16 -15.609 -15.609 0.000 -17.09 +N(-3) 0.000e+00 + NH4+ 0.000e+00 0.000e+00 -48.437 -48.457 -0.019 17.97 + NH4SO4- 0.000e+00 0.000e+00 -51.008 -51.027 -0.019 37.62 + NH3 0.000e+00 0.000e+00 -54.553 -54.553 0.000 24.42 +N(0) 4.751e-04 + N2 2.375e-04 2.376e-04 -3.624 -3.624 0.000 29.29 +N(3) 2.623e-15 + NO2- 2.623e-15 2.510e-15 -14.581 -14.600 -0.019 24.97 +N(5) 1.601e-04 + NO3- 1.601e-04 1.532e-04 -3.796 -3.815 -0.019 29.50 +Na 1.226e-04 + Na+ 1.225e-04 1.173e-04 -3.912 -3.931 -0.019 -1.47 + NaSO4- 1.281e-07 1.227e-07 -6.892 -6.911 -0.019 13.80 + NaHCO3 9.001e-12 9.004e-12 -11.046 -11.046 0.000 1.80 + NaCO3- 2.055e-17 1.967e-17 -16.687 -16.706 -0.019 -1.02 + NaOH 1.670e-25 1.670e-25 -24.777 -24.777 0.000 (0) +O(0) 8.552e-08 + O2 4.276e-08 4.277e-08 -7.369 -7.369 0.000 30.40 +S(-2) 0.000e+00 + H2S 0.000e+00 0.000e+00 -126.808 -126.808 0.000 37.16 + HS- 0.000e+00 0.000e+00 -130.582 -130.601 -0.019 20.61 + S-2 0.000e+00 0.000e+00 -140.296 -140.371 -0.075 (0) +S(6) 2.706e-04 + SO4-2 2.481e-04 2.087e-04 -3.605 -3.680 -0.075 14.54 + HSO4- 1.507e-05 1.442e-05 -4.822 -4.841 -0.019 40.28 + CaSO4 5.802e-06 5.804e-06 -5.236 -5.236 0.000 7.50 + MgSO4 1.400e-06 1.401e-06 -5.854 -5.854 0.000 5.84 + NaSO4- 1.281e-07 1.227e-07 -6.892 -6.911 -0.019 13.80 + CaHSO4+ 2.832e-08 2.711e-08 -7.548 -7.567 -0.019 (0) + KSO4- 2.693e-08 2.580e-08 -7.570 -7.588 -0.019 34.11 + NH4SO4- 0.000e+00 0.000e+00 -51.008 -51.027 -0.019 37.62 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Anhydrite -3.21 -7.49 -4.28 CaSO4 + Aragonite -9.52 -17.85 -8.34 CaCO3 + Calcite -9.37 -17.85 -8.48 CaCO3 + CH4(g) -133.89 -136.69 -2.80 CH4 + CO2(g) -2.19 -3.66 -1.47 CO2 + Dolomite -19.35 -36.44 -17.09 CaMg(CO3)2 + Gypsum -2.90 -7.49 -4.58 CaSO4:2H2O + H2(g) -39.40 -42.51 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + H2S(g) -125.76 -133.75 -7.99 H2S + Halite -9.40 -7.83 1.57 NaCl + N2(g) -0.45 -3.62 -3.18 N2 + NH3(g) -56.35 -54.55 1.80 NH3 + O2(g) -4.48 -7.37 -2.89 O2 + Sulfur -92.33 -87.45 4.88 S + Sylvite -9.55 -8.65 0.90 KCl + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 3. +------------------------------------ + +------------------------------- +End of Run after 0.015 Seconds. +------------------------------- + diff --git a/phreeqc3-examples/ex5 b/phreeqc3-examples/ex5 new file mode 100644 index 00000000..0cde7915 --- /dev/null +++ b/phreeqc3-examples/ex5 @@ -0,0 +1,33 @@ +TITLE Example 5.--Add oxygen, equilibrate with pyrite, calcite, and goethite. +SOLUTION 1 PURE WATER + pH 7.0 + temp 25.0 +EQUILIBRIUM_PHASES 1 + Pyrite 0.0 + Goethite 0.0 + Calcite 0.0 + CO2(g) -3.5 + Gypsum 0.0 0.0 +REACTION 1 + O2 1.0 + NaCl 0.5 + 0.0 0.001 0.005 0.01 0.03 0.05 +SELECTED_OUTPUT + -file ex5.sel + -total Cl + -si Gypsum + -equilibrium_phases pyrite goethite calcite CO2(g) gypsum +USER_GRAPH Example 5 + -headings Pyrite Goethite Calcite CO2(g) Gypsum SI_Gypsum + -chart_title "Pyrite Oxidation" + -axis_titles "O2 added, in millimoles" "Millimoles dissolved" \ + "Saturation index" + 10 x = RXN * 1e3 + 20 PLOT_XY x, 1e3 * (10 - EQUI("Pyrite")), symbol = Plus + 30 PLOT_XY x, 1e3 * (10 - EQUI("Goethite")), symbol = Plus + 40 PLOT_XY x, 1e3 * (10 - EQUI("Calcite")), symbol = Plus + 50 PLOT_XY x, 1e3 * (10 - EQUI("CO2(g)")), symbol = Plus + 60 PLOT_XY x, 1e3 * (-EQUI("Gypsum")), symbol = Plus, color = Magenta + 70 PLOT_XY x, SI("Gypsum"), y-axis = 2, line_width = 2, symbol = Circle, \ + symbol_size = 8, color = Magenta +END diff --git a/phreeqc3-examples/ex5.out b/phreeqc3-examples/ex5.out new file mode 100644 index 00000000..ac9de8c3 --- /dev/null +++ b/phreeqc3-examples/ex5.out @@ -0,0 +1,1182 @@ + Input file: ../examples/ex5 + Output file: ex5.out +Database file: ../database/phreeqc.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Example 5.--Add oxygen, equilibrate with pyrite, calcite, and goethite. + SOLUTION 1 PURE WATER + pH 7.0 + temp 25.0 + EQUILIBRIUM_PHASES 1 + Pyrite 0.0 + Goethite 0.0 + Calcite 0.0 + CO2(g) -3.5 + Gypsum 0.0 0.0 + REACTION 1 + O2 1.0 + NaCl 0.5 + 0.0 0.001 0.005 0.01 0.03 0.05 + SELECTED_OUTPUT + file ex5.sel + totals Cl + si Gypsum + equilibrium_phases pyrite goethite calcite CO2(g) gypsum + USER_GRAPH Example 5 + -headings Pyrite Goethite Calcite CO2(g) Gypsum SI_Gypsum + -chart_title "Pyrite Oxidation" + -axis_titles "O2 added, in millimoles" "Millimoles dissolved" "Saturation index" + 10 x = RXN * 1e3 + 20 PLOT_XY x, 1e3 * (10 - EQUI("Pyrite")), symbol = Plus + 30 PLOT_XY x, 1e3 * (10 - EQUI("Goethite")), symbol = Plus + 40 PLOT_XY x, 1e3 * (10 - EQUI("Calcite")), symbol = Plus + 50 PLOT_XY x, 1e3 * (10 - EQUI("CO2(g)")), symbol = Plus + 60 PLOT_XY x, 1e3 * (-EQUI("Gypsum")), symbol = Plus, color = Magenta + 70 PLOT_XY x, SI("Gypsum"), y-axis = 2, line_width = 2, symbol = Circle, symbol_size = 8, color = Magenta + END +----- +TITLE +----- + + Example 5.--Add oxygen, equilibrate with pyrite, calcite, and goethite. + +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. PURE WATER + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Pure water + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 0 + Density (g/cm³) = 0.99704 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.007e-07 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.217e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60 + Iterations = 0 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.013e-07 1.012e-07 -6.995 -6.995 -0.000 -4.14 + H+ 1.001e-07 1.000e-07 -7.000 -7.000 -0.000 0.00 + H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 18.07 +H(0) 1.416e-25 + H2 7.079e-26 7.079e-26 -25.150 -25.150 0.000 28.61 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -22.05 -25.15 -3.10 H2 + H2O(g) -1.50 0.00 1.50 H2O + O2(g) -39.19 -42.08 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. PURE WATER +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 0.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + NaCl 0.50000 + O2 1.00000 + + Relative + Element moles + Cl 0.50000 + Na 0.50000 + O 2.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 -4.869e-04 +Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -4.934e-04 +Goethite 0.00 -1.00 -1.00 1.000e+01 1.000e+01 1.097e-08 +Gypsum -6.13 -10.71 -4.58 0.000e+00 0 0.000e+00 +Pyrite -0.00 -18.48 -18.48 1.000e+01 1.000e+01 -3.144e-08 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 9.803e-04 9.803e-04 + Ca 4.934e-04 4.934e-04 + Fe 2.047e-08 2.047e-08 + S 6.288e-08 6.288e-08 + +----------------------------Description of solution---------------------------- + + pH = 8.279 Charge balance + pe = -4.943 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 94 + Density (g/cm³) = 0.99711 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.463e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 9.867e-04 + Total CO2 (mol/kg) = 9.803e-04 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 14 + Total H = 1.110124e+02 + Total O = 5.550867e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 2.010e-06 1.925e-06 -5.697 -5.716 -0.019 -4.10 + H+ 5.474e-09 5.258e-09 -8.262 -8.279 -0.018 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +C(-4) 5.385e-08 + CH4 5.385e-08 5.386e-08 -7.269 -7.269 0.000 35.46 +C(4) 9.803e-04 + HCO3- 9.494e-04 9.103e-04 -3.023 -3.041 -0.018 24.69 + CO2 1.076e-05 1.076e-05 -4.968 -4.968 0.000 34.43 + CO3-2 9.607e-06 8.120e-06 -5.017 -5.090 -0.073 -5.25 + CaCO3 5.563e-06 5.565e-06 -5.255 -5.255 0.000 -14.60 + CaHCO3+ 4.940e-06 4.738e-06 -5.306 -5.324 -0.018 9.68 + FeCO3 2.598e-09 2.599e-09 -8.585 -8.585 0.000 (0) + FeHCO3+ 1.268e-09 1.215e-09 -8.897 -8.916 -0.019 (0) + (CO2)2 2.125e-12 2.125e-12 -11.673 -11.673 0.000 68.87 +Ca 4.934e-04 + Ca+2 4.829e-04 4.080e-04 -3.316 -3.389 -0.073 -18.12 + CaCO3 5.563e-06 5.565e-06 -5.255 -5.255 0.000 -14.60 + CaHCO3+ 4.940e-06 4.738e-06 -5.306 -5.324 -0.018 9.68 + CaOH+ 1.344e-08 1.288e-08 -7.872 -7.890 -0.019 (0) + CaSO4 3.484e-09 3.485e-09 -8.458 -8.458 0.000 7.50 + CaHSO4+ 1.257e-16 1.204e-16 -15.901 -15.919 -0.019 (0) +Fe(2) 2.047e-08 + Fe+2 1.577e-08 1.334e-08 -7.802 -7.875 -0.073 -22.11 + FeCO3 2.598e-09 2.599e-09 -8.585 -8.585 0.000 (0) + FeHCO3+ 1.268e-09 1.215e-09 -8.897 -8.916 -0.019 (0) + FeOH+ 8.371e-10 8.025e-10 -9.077 -9.096 -0.018 (0) + Fe(OH)2 1.299e-12 1.299e-12 -11.887 -11.886 0.000 (0) + FeSO4 1.139e-13 1.140e-13 -12.943 -12.943 0.000 18.97 + Fe(OH)3- 9.576e-15 9.180e-15 -14.019 -14.037 -0.018 (0) + Fe(HS)2 6.283e-17 6.285e-17 -16.202 -16.202 0.000 (0) + FeHSO4+ 4.111e-21 3.939e-21 -20.386 -20.405 -0.019 (0) + Fe(HS)3- 1.642e-23 1.573e-23 -22.785 -22.803 -0.019 (0) +Fe(3) 3.369e-14 + Fe(OH)3 2.753e-14 2.754e-14 -13.560 -13.560 0.000 (0) + Fe(OH)4- 4.983e-15 4.777e-15 -14.303 -14.321 -0.018 (0) + Fe(OH)2+ 1.172e-15 1.124e-15 -14.931 -14.949 -0.018 (0) + FeOH+2 2.114e-20 1.785e-20 -19.675 -19.748 -0.073 (0) + Fe+3 2.090e-26 1.453e-26 -25.680 -25.838 -0.158 (0) + FeSO4+ 7.985e-30 7.655e-30 -29.098 -29.116 -0.018 (0) + Fe(SO4)2- 8.395e-36 8.044e-36 -35.076 -35.095 -0.019 (0) + FeHSO4+2 1.279e-37 1.078e-37 -36.893 -36.968 -0.074 (0) + Fe2(OH)2+4 1.699e-38 8.574e-39 -37.770 -38.067 -0.297 (0) + Fe3(OH)4+5 0.000e+00 0.000e+00 -50.232 -50.696 -0.464 (0) +H(0) 3.007e-10 + H2 1.504e-10 1.504e-10 -9.823 -9.823 0.000 28.61 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -72.735 -72.735 0.000 30.40 +S(-2) 2.506e-09 + HS- 2.400e-09 2.299e-09 -8.620 -8.638 -0.019 20.61 + H2S 1.056e-10 1.057e-10 -9.976 -9.976 0.000 37.16 + S-2 6.254e-14 5.281e-14 -13.204 -13.277 -0.073 (0) + Fe(HS)2 6.283e-17 6.285e-17 -16.202 -16.202 0.000 (0) + Fe(HS)3- 1.642e-23 1.573e-23 -22.785 -22.803 -0.019 (0) +S(6) 6.037e-08 + SO4-2 5.689e-08 4.803e-08 -7.245 -7.318 -0.073 14.54 + CaSO4 3.484e-09 3.485e-09 -8.458 -8.458 0.000 7.50 + FeSO4 1.139e-13 1.140e-13 -12.943 -12.943 0.000 18.97 + HSO4- 2.563e-14 2.455e-14 -13.591 -13.610 -0.019 40.28 + CaHSO4+ 1.257e-16 1.204e-16 -15.901 -15.919 -0.019 (0) + FeHSO4+ 4.111e-21 3.939e-21 -20.386 -20.405 -0.019 (0) + FeSO4+ 7.985e-30 7.655e-30 -29.098 -29.116 -0.018 (0) + Fe(SO4)2- 8.395e-36 8.044e-36 -35.076 -35.095 -0.019 (0) + FeHSO4+2 1.279e-37 1.078e-37 -36.893 -36.968 -0.074 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Anhydrite -6.43 -10.71 -4.28 CaSO4 + Aragonite -0.14 -8.48 -8.34 CaCO3 + Calcite 0.00 -8.48 -8.48 CaCO3 + CH4(g) -4.47 -7.27 -2.80 CH4 + CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 + Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 + FeS(ppt) -4.32 -8.23 -3.92 FeS + Goethite 0.00 -1.00 -1.00 FeOOH + Gypsum -6.13 -10.71 -4.58 CaSO4:2H2O + H2(g) -6.72 -9.82 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + H2S(g) -8.93 -16.92 -7.99 H2S + Hematite 2.01 -2.00 -4.01 Fe2O3 + Mackinawite -3.59 -8.23 -4.65 FeS + Melanterite -12.98 -15.19 -2.21 FeSO4:7H2O + O2(g) -69.84 -72.73 -2.89 O2 + Pyrite -0.00 -18.48 -18.48 FeS2 + Siderite -2.08 -12.97 -10.89 FeCO3 + Sulfur -8.19 -3.30 4.88 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 2. + +Using solution 1. PURE WATER +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 1.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + NaCl 0.50000 + O2 1.00000 + + Relative + Element moles + Cl 0.50000 + Na 0.50000 + O 2.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 1.425e-04 +Calcite 0.00 -8.48 -8.48 1.000e+01 9.999e+00 -9.269e-04 +Goethite 0.00 -1.00 -1.00 1.000e+01 1.000e+01 2.667e-04 +Gypsum -2.01 -6.60 -4.58 0.000e+00 0 0.000e+00 +Pyrite -0.00 -18.48 -18.48 1.000e+01 1.000e+01 -2.667e-04 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 7.844e-04 7.844e-04 + Ca 9.269e-04 9.269e-04 + Cl 5.000e-04 5.000e-04 + Fe 9.962e-09 9.962e-09 + Na 5.000e-04 5.000e-04 + S 5.333e-04 5.333e-04 + +----------------------------Description of solution---------------------------- + + pH = 8.170 Charge balance + pe = -4.286 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 254 + Density (g/cm³) = 0.99719 + Volume (L) = 1.00298 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 3.608e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 7.872e-04 + Total CO2 (mol/kg) = 7.844e-04 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 24 + Total H = 1.110122e+02 + Total O = 5.551018e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.600e-06 1.498e-06 -5.796 -5.824 -0.029 -4.08 + H+ 7.173e-09 6.756e-09 -8.144 -8.170 -0.026 0.00 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +C(-4) 2.210e-12 + CH4 2.210e-12 2.212e-12 -11.656 -11.655 0.000 35.46 +C(4) 7.844e-04 + HCO3- 7.550e-04 7.084e-04 -3.122 -3.150 -0.028 24.72 + CO2 1.075e-05 1.076e-05 -4.969 -4.968 0.000 34.43 + CaHCO3+ 6.485e-06 6.088e-06 -5.188 -5.215 -0.027 9.69 + CO3-2 6.345e-06 4.917e-06 -5.198 -5.308 -0.111 -5.16 + CaCO3 5.560e-06 5.565e-06 -5.255 -5.255 0.000 -14.60 + NaHCO3 1.861e-07 1.863e-07 -6.730 -6.730 0.000 1.80 + NaCO3- 4.570e-08 4.282e-08 -7.340 -7.368 -0.028 -0.99 + FeCO3 7.347e-10 7.353e-10 -9.134 -9.134 0.000 (0) + FeHCO3+ 4.714e-10 4.416e-10 -9.327 -9.355 -0.028 (0) + (CO2)2 2.124e-12 2.125e-12 -11.673 -11.673 0.000 68.87 +Ca 9.269e-04 + Ca+2 8.698e-04 6.737e-04 -3.061 -3.172 -0.111 -18.05 + CaSO4 4.510e-05 4.514e-05 -4.346 -4.345 0.000 7.50 + CaHCO3+ 6.485e-06 6.088e-06 -5.188 -5.215 -0.027 9.69 + CaCO3 5.560e-06 5.565e-06 -5.255 -5.255 0.000 -14.60 + CaOH+ 1.766e-08 1.655e-08 -7.753 -7.781 -0.028 (0) + CaHSO4+ 2.140e-12 2.005e-12 -11.670 -11.698 -0.028 (0) +Cl 5.000e-04 + Cl- 5.000e-04 4.682e-04 -3.301 -3.330 -0.029 18.10 + FeCl+ 4.301e-12 4.029e-12 -11.366 -11.395 -0.028 (0) + FeCl+2 5.638e-28 4.361e-28 -27.249 -27.360 -0.112 (0) + FeCl2+ 9.725e-31 9.120e-31 -30.012 -30.040 -0.028 (0) + FeCl3 4.267e-35 4.270e-35 -34.370 -34.370 0.000 (0) +Fe(2) 9.962e-09 + Fe+2 8.023e-09 6.234e-09 -8.096 -8.205 -0.110 -22.04 + FeCO3 7.347e-10 7.353e-10 -9.134 -9.134 0.000 (0) + FeHCO3+ 4.714e-10 4.416e-10 -9.327 -9.355 -0.028 (0) + FeSO4 4.173e-10 4.177e-10 -9.380 -9.379 0.000 18.97 + FeOH+ 3.111e-10 2.918e-10 -9.507 -9.535 -0.028 (0) + FeCl+ 4.301e-12 4.029e-12 -11.366 -11.395 -0.028 (0) + Fe(OH)2 3.672e-13 3.676e-13 -12.435 -12.435 0.000 (0) + Fe(OH)3- 2.155e-15 2.021e-15 -14.667 -14.694 -0.028 (0) + FeHSO4+ 1.980e-17 1.855e-17 -16.703 -16.732 -0.028 (0) + Fe(HS)2 5.027e-18 5.031e-18 -17.299 -17.298 0.000 (0) + Fe(HS)3- 5.565e-25 5.213e-25 -24.255 -24.283 -0.028 (0) +Fe(3) 3.302e-14 + Fe(OH)3 2.752e-14 2.754e-14 -13.560 -13.560 0.000 (0) + Fe(OH)4- 3.962e-15 3.718e-15 -14.402 -14.430 -0.028 (0) + Fe(OH)2+ 1.539e-15 1.444e-15 -14.813 -14.840 -0.028 (0) + FeOH+2 3.810e-20 2.947e-20 -19.419 -19.531 -0.112 (0) + FeSO4+ 1.359e-25 1.274e-25 -24.867 -24.895 -0.028 (0) + Fe+3 5.288e-26 3.084e-26 -25.277 -25.511 -0.234 (0) + Fe(SO4)2- 1.121e-27 1.050e-27 -26.950 -26.979 -0.028 (0) + FeCl+2 5.638e-28 4.361e-28 -27.249 -27.360 -0.112 (0) + FeCl2+ 9.725e-31 9.120e-31 -30.012 -30.040 -0.028 (0) + FeHSO4+2 2.993e-33 2.305e-33 -32.524 -32.637 -0.113 (0) + FeCl3 4.267e-35 4.270e-35 -34.370 -34.370 0.000 (0) + Fe2(OH)2+4 6.643e-38 2.338e-38 -37.178 -37.631 -0.454 (0) + Fe3(OH)4+5 0.000e+00 0.000e+00 -49.443 -50.152 -0.709 (0) +H(0) 2.406e-11 + H2 1.203e-11 1.204e-11 -10.920 -10.919 0.000 28.61 +Na 5.000e-04 + Na+ 4.988e-04 4.676e-04 -3.302 -3.330 -0.028 -1.44 + NaSO4- 9.412e-07 8.831e-07 -6.026 -6.054 -0.028 13.98 + NaHCO3 1.861e-07 1.863e-07 -6.730 -6.730 0.000 1.80 + NaCO3- 4.570e-08 4.282e-08 -7.340 -7.368 -0.028 -0.99 + NaOH 7.000e-20 7.005e-20 -19.155 -19.155 0.000 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -70.542 -70.541 0.000 30.40 +S(-2) 1.073e-09 + HS- 1.017e-09 9.516e-10 -8.993 -9.022 -0.029 20.63 + H2S 5.616e-11 5.621e-11 -10.251 -10.250 0.000 37.16 + S-2 2.199e-14 1.701e-14 -13.658 -13.769 -0.112 (0) + Fe(HS)2 5.027e-18 5.031e-18 -17.299 -17.298 0.000 (0) + Fe(HS)3- 5.565e-25 5.213e-25 -24.255 -24.283 -0.028 (0) +S(6) 5.333e-04 + SO4-2 4.873e-04 3.768e-04 -3.312 -3.424 -0.112 14.62 + CaSO4 4.510e-05 4.514e-05 -4.346 -4.345 0.000 7.50 + NaSO4- 9.412e-07 8.831e-07 -6.026 -6.054 -0.028 13.98 + FeSO4 4.173e-10 4.177e-10 -9.380 -9.379 0.000 18.97 + HSO4- 2.642e-10 2.475e-10 -9.578 -9.606 -0.028 40.30 + CaHSO4+ 2.140e-12 2.005e-12 -11.670 -11.698 -0.028 (0) + FeHSO4+ 1.980e-17 1.855e-17 -16.703 -16.732 -0.028 (0) + FeSO4+ 1.359e-25 1.274e-25 -24.867 -24.895 -0.028 (0) + Fe(SO4)2- 1.121e-27 1.050e-27 -26.950 -26.979 -0.028 (0) + FeHSO4+2 2.993e-33 2.305e-33 -32.524 -32.637 -0.113 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Anhydrite -2.32 -6.60 -4.28 CaSO4 + Aragonite -0.14 -8.48 -8.34 CaCO3 + Calcite 0.00 -8.48 -8.48 CaCO3 + CH4(g) -8.85 -11.66 -2.80 CH4 + CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 + Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 + FeS(ppt) -5.14 -9.06 -3.92 FeS + Goethite 0.00 -1.00 -1.00 FeOOH + Gypsum -2.01 -6.60 -4.58 CaSO4:2H2O + H2(g) -7.82 -10.92 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + H2S(g) -9.20 -17.19 -7.99 H2S + Halite -8.23 -6.66 1.57 NaCl + Hematite 2.01 -2.00 -4.01 Fe2O3 + Mackinawite -4.41 -9.06 -4.65 FeS + Melanterite -9.42 -11.63 -2.21 FeSO4:7H2O + O2(g) -67.65 -70.54 -2.89 O2 + Pyrite -0.00 -18.48 -18.48 FeS2 + Siderite -2.62 -13.51 -10.89 FeCO3 + Sulfur -7.36 -2.48 4.88 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 3. + +Using solution 1. PURE WATER +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 5.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + NaCl 0.50000 + O2 1.00000 + + Relative + Element moles + Cl 0.50000 + Na 0.50000 + O 2.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 2.396e-03 +Calcite 0.00 -8.48 -8.48 1.000e+01 9.997e+00 -2.936e-03 +Goethite 0.00 -1.00 -1.00 1.000e+01 1.000e+01 1.333e-03 +Gypsum -1.05 -5.63 -4.58 0.000e+00 0 0.000e+00 +Pyrite -0.00 -18.48 -18.48 1.000e+01 9.999e+00 -1.333e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.395e-04 5.395e-04 + Ca 2.936e-03 2.936e-03 + Cl 2.500e-03 2.500e-03 + Fe 2.149e-08 2.149e-08 + Na 2.500e-03 2.500e-03 + S 2.667e-03 2.667e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.980 Charge balance + pe = -3.966 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 863 + Density (g/cm³) = 0.99755 + Volume (L) = 1.00300 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.225e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 5.387e-04 + Total CO2 (mol/kg) = 5.395e-04 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.150e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 24 + Total H = 1.110111e+02 + Total O = 5.551757e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.083e-06 9.655e-07 -5.965 -6.015 -0.050 -4.02 + H+ 1.156e-08 1.048e-08 -7.937 -7.980 -0.043 0.00 + H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 +C(-4) 2.070e-13 + CH4 2.070e-13 2.076e-13 -12.684 -12.683 0.001 35.46 +C(4) 5.395e-04 + HCO3- 5.089e-04 4.565e-04 -3.293 -3.341 -0.047 24.78 + CO2 1.073e-05 1.076e-05 -4.969 -4.968 0.001 34.43 + CaHCO3+ 1.051e-05 9.446e-06 -4.978 -5.025 -0.046 9.73 + CaCO3 5.549e-06 5.565e-06 -5.256 -5.255 0.001 -14.60 + CO3-2 3.154e-06 2.043e-06 -5.501 -5.690 -0.189 -4.97 + NaHCO3 5.686e-07 5.702e-07 -6.245 -6.244 0.001 1.80 + NaCO3- 9.455e-08 8.448e-08 -7.024 -7.073 -0.049 -0.90 + FeHCO3+ 5.705e-10 5.097e-10 -9.244 -9.293 -0.049 (0) + FeCO3 5.455e-10 5.471e-10 -9.263 -9.262 0.001 (0) + (CO2)2 2.119e-12 2.125e-12 -11.674 -11.673 0.001 68.87 +Ca 2.936e-03 + Ca+2 2.506e-03 1.622e-03 -2.601 -2.790 -0.189 -17.90 + CaSO4 4.136e-04 4.147e-04 -3.383 -3.382 0.001 7.50 + CaHCO3+ 1.051e-05 9.446e-06 -4.978 -5.025 -0.046 9.73 + CaCO3 5.549e-06 5.565e-06 -5.256 -5.255 0.001 -14.60 + CaOH+ 2.874e-08 2.567e-08 -7.542 -7.591 -0.049 (0) + CaHSO4+ 3.198e-11 2.858e-11 -10.495 -10.544 -0.049 (0) +Cl 2.500e-03 + Cl- 2.500e-03 2.230e-03 -2.602 -2.652 -0.050 18.15 + FeCl+ 3.847e-11 3.437e-11 -10.415 -10.464 -0.049 (0) + FeCl+2 1.205e-26 7.758e-27 -25.919 -26.110 -0.191 (0) + FeCl2+ 8.626e-29 7.727e-29 -28.064 -28.112 -0.048 (0) + FeCl3 1.718e-32 1.723e-32 -31.765 -31.764 0.001 (0) +Fe(2) 2.149e-08 + Fe+2 1.711e-08 1.117e-08 -7.767 -7.952 -0.185 -21.90 + FeSO4 2.847e-09 2.855e-09 -8.546 -8.544 0.001 18.97 + FeHCO3+ 5.705e-10 5.097e-10 -9.244 -9.293 -0.049 (0) + FeCO3 5.455e-10 5.471e-10 -9.263 -9.262 0.001 (0) + FeOH+ 3.760e-10 3.368e-10 -9.425 -9.473 -0.048 (0) + FeCl+ 3.847e-11 3.437e-11 -10.415 -10.464 -0.049 (0) + Fe(OH)2 2.727e-13 2.734e-13 -12.564 -12.563 0.001 (0) + Fe(OH)3- 1.082e-15 9.691e-16 -14.966 -15.014 -0.048 (0) + FeHSO4+ 2.202e-16 1.967e-16 -15.657 -15.706 -0.049 (0) + Fe(HS)2 2.776e-18 2.784e-18 -17.557 -17.555 0.001 (0) + Fe(HS)3- 1.795e-25 1.604e-25 -24.746 -24.795 -0.049 (0) +Fe(3) 3.263e-14 + Fe(OH)3 2.746e-14 2.754e-14 -13.561 -13.560 0.001 (0) + Fe(OH)4- 2.671e-15 2.396e-15 -14.573 -14.621 -0.047 (0) + Fe(OH)2+ 2.498e-15 2.241e-15 -14.602 -14.650 -0.047 (0) + FeOH+2 1.102e-19 7.095e-20 -18.958 -19.149 -0.191 (0) + FeSO4+ 2.028e-24 1.817e-24 -23.693 -23.741 -0.048 (0) + Fe+3 2.781e-25 1.152e-25 -24.556 -24.939 -0.383 (0) + Fe(SO4)2- 6.397e-26 5.715e-26 -25.194 -25.243 -0.049 (0) + FeCl+2 1.205e-26 7.758e-27 -25.919 -26.110 -0.191 (0) + FeCl2+ 8.626e-29 7.727e-29 -28.064 -28.112 -0.048 (0) + FeHSO4+2 8.003e-32 5.099e-32 -31.097 -31.293 -0.196 (0) + FeCl3 1.718e-32 1.723e-32 -31.765 -31.764 0.001 (0) + Fe2(OH)2+4 8.224e-37 1.355e-37 -36.085 -36.868 -0.783 (0) + Fe3(OH)4+5 0.000e+00 0.000e+00 -47.974 -49.198 -1.224 (0) +H(0) 1.329e-11 + H2 6.645e-12 6.664e-12 -11.178 -11.176 0.001 28.61 +Na 2.500e-03 + Na+ 2.482e-03 2.221e-03 -2.605 -2.653 -0.048 -1.36 + NaSO4- 1.785e-05 1.601e-05 -4.748 -4.796 -0.047 14.42 + NaHCO3 5.686e-07 5.702e-07 -6.245 -6.244 0.001 1.80 + NaCO3- 9.455e-08 8.448e-08 -7.024 -7.073 -0.049 -0.90 + NaOH 2.138e-19 2.144e-19 -18.670 -18.669 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -70.029 -70.028 0.001 30.40 +S(-2) 6.419e-10 + HS- 5.936e-10 5.290e-10 -9.227 -9.277 -0.050 20.68 + H2S 4.834e-11 4.848e-11 -10.316 -10.314 0.001 37.16 + S-2 9.463e-15 6.095e-15 -14.024 -14.215 -0.191 (0) + Fe(HS)2 2.776e-18 2.784e-18 -17.557 -17.555 0.001 (0) + Fe(HS)3- 1.795e-25 1.604e-25 -24.746 -24.795 -0.049 (0) +S(6) 2.667e-03 + SO4-2 2.235e-03 1.438e-03 -2.651 -2.842 -0.192 14.81 + CaSO4 4.136e-04 4.147e-04 -3.383 -3.382 0.001 7.50 + NaSO4- 1.785e-05 1.601e-05 -4.748 -4.796 -0.047 14.42 + FeSO4 2.847e-09 2.855e-09 -8.546 -8.544 0.001 18.97 + HSO4- 1.640e-09 1.466e-09 -8.785 -8.834 -0.049 40.35 + CaHSO4+ 3.198e-11 2.858e-11 -10.495 -10.544 -0.049 (0) + FeHSO4+ 2.202e-16 1.967e-16 -15.657 -15.706 -0.049 (0) + FeSO4+ 2.028e-24 1.817e-24 -23.693 -23.741 -0.048 (0) + Fe(SO4)2- 6.397e-26 5.715e-26 -25.194 -25.243 -0.049 (0) + FeHSO4+2 8.003e-32 5.099e-32 -31.097 -31.293 -0.196 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Anhydrite -1.35 -5.63 -4.28 CaSO4 + Aragonite -0.14 -8.48 -8.34 CaCO3 + Calcite 0.00 -8.48 -8.48 CaCO3 + CH4(g) -9.88 -12.68 -2.80 CH4 + CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 + Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 + FeS(ppt) -5.33 -9.25 -3.92 FeS + Goethite 0.00 -1.00 -1.00 FeOOH + Gypsum -1.05 -5.63 -4.58 CaSO4:2H2O + H2(g) -8.08 -11.18 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + H2S(g) -9.26 -17.26 -7.99 H2S + Halite -6.88 -5.31 1.57 NaCl + Hematite 2.01 -2.00 -4.01 Fe2O3 + Mackinawite -4.60 -9.25 -4.65 FeS + Melanterite -8.59 -10.79 -2.21 FeSO4:7H2O + O2(g) -67.14 -70.03 -2.89 O2 + Pyrite -0.00 -18.48 -18.48 FeS2 + Siderite -2.75 -13.64 -10.89 FeCO3 + Sulfur -7.17 -2.29 4.88 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 4. + +Using solution 1. PURE WATER +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 1.000e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + NaCl 0.50000 + O2 1.00000 + + Relative + Element moles + Cl 0.50000 + Na 0.50000 + O 2.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.001e+01 5.107e-03 +Calcite 0.00 -8.48 -8.48 1.000e+01 9.994e+00 -5.558e-03 +Goethite 0.00 -1.00 -1.00 1.000e+01 1.000e+01 2.667e-03 +Gypsum -0.63 -5.22 -4.58 0.000e+00 0 0.000e+00 +Pyrite 0.00 -18.48 -18.48 1.000e+01 9.997e+00 -2.667e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 4.510e-04 4.510e-04 + Ca 5.558e-03 5.558e-03 + Cl 5.000e-03 5.000e-03 + Fe 3.488e-08 3.488e-08 + Na 5.000e-03 5.000e-03 + S 5.333e-03 5.333e-03 + +----------------------------Description of solution---------------------------- + + pH = 7.881 Charge balance + pe = -3.812 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 1562 + Density (g/cm³) = 0.99801 + Volume (L) = 1.00303 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 2.254e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 4.491e-04 + Total CO2 (mol/kg) = 4.510e-04 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 25 + Total H = 1.110098e+02 + Total O = 5.552734e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 8.937e-07 7.689e-07 -6.049 -6.114 -0.065 -3.97 + H+ 1.487e-08 1.316e-08 -7.828 -7.881 -0.053 0.00 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 +C(-4) 7.425e-14 + CH4 7.425e-14 7.463e-14 -13.129 -13.127 0.002 35.46 +C(4) 4.510e-04 + HCO3- 4.179e-04 3.636e-04 -3.379 -3.439 -0.060 24.84 + CaHCO3+ 1.359e-05 1.186e-05 -4.867 -4.926 -0.059 9.76 + CO2 1.070e-05 1.076e-05 -4.970 -4.968 0.002 34.43 + CaCO3 5.536e-06 5.565e-06 -5.257 -5.255 0.002 -14.60 + CO3-2 2.262e-06 1.296e-06 -5.646 -5.887 -0.242 -4.81 + NaHCO3 8.714e-07 8.760e-07 -6.060 -6.058 0.002 1.80 + NaCO3- 1.196e-07 1.034e-07 -6.922 -6.986 -0.063 -0.82 + FeHCO3+ 6.513e-10 5.632e-10 -9.186 -9.249 -0.063 (0) + FeCO3 4.790e-10 4.815e-10 -9.320 -9.317 0.002 (0) + (CO2)2 2.114e-12 2.125e-12 -11.675 -11.673 0.002 68.87 +Ca 5.558e-03 + Ca+2 4.463e-03 2.556e-03 -2.350 -2.592 -0.242 -17.79 + CaSO4 1.076e-03 1.082e-03 -2.968 -2.966 0.002 7.50 + CaHCO3+ 1.359e-05 1.186e-05 -4.867 -4.926 -0.059 9.76 + CaCO3 5.536e-06 5.565e-06 -5.257 -5.255 0.002 -14.60 + CaOH+ 3.727e-08 3.223e-08 -7.429 -7.492 -0.063 (0) + CaHSO4+ 1.082e-10 9.356e-11 -9.966 -10.029 -0.063 (0) +Cl 5.000e-03 + Cl- 5.000e-03 4.309e-03 -2.301 -2.366 -0.065 18.19 + FeCl+ 1.066e-10 9.214e-11 -9.972 -10.036 -0.063 (0) + FeCl+2 5.224e-26 2.967e-26 -25.282 -25.528 -0.246 (0) + FeCl2+ 6.579e-28 5.711e-28 -27.182 -27.243 -0.061 (0) + FeCl3 2.448e-31 2.461e-31 -30.611 -30.609 0.002 (0) +Fe(2) 3.488e-08 + Fe+2 2.669e-08 1.549e-08 -7.574 -7.810 -0.236 -21.80 + FeSO4 6.520e-09 6.554e-09 -8.186 -8.183 0.002 18.97 + FeHCO3+ 6.513e-10 5.632e-10 -9.186 -9.249 -0.063 (0) + FeCO3 4.790e-10 4.815e-10 -9.320 -9.317 0.002 (0) + FeOH+ 4.286e-10 3.721e-10 -9.368 -9.429 -0.061 (0) + FeCl+ 1.066e-10 9.214e-11 -9.972 -10.036 -0.063 (0) + Fe(OH)2 2.394e-13 2.406e-13 -12.621 -12.619 0.002 (0) + Fe(OH)3- 7.823e-16 6.791e-16 -15.107 -15.168 -0.061 (0) + FeHSO4+ 6.556e-16 5.669e-16 -15.183 -15.247 -0.063 (0) + Fe(HS)2 2.145e-18 2.156e-18 -17.669 -17.666 0.002 (0) + Fe(HS)3- 1.073e-25 9.278e-26 -24.969 -25.033 -0.063 (0) +Fe(3) 3.282e-14 + Fe(OH)3 2.739e-14 2.753e-14 -13.562 -13.560 0.002 (0) + Fe(OH)2+ 3.234e-15 2.813e-15 -14.490 -14.551 -0.060 (0) + Fe(OH)4- 2.193e-15 1.908e-15 -14.659 -14.720 -0.060 (0) + FeOH+2 1.969e-19 1.118e-19 -18.706 -18.951 -0.246 (0) + FeSO4+ 6.852e-24 5.948e-24 -23.164 -23.226 -0.061 (0) + Fe+3 6.843e-25 2.280e-25 -24.165 -24.642 -0.477 (0) + Fe(SO4)2- 3.581e-25 3.097e-25 -24.446 -24.509 -0.063 (0) + FeCl+2 5.224e-26 2.967e-26 -25.282 -25.528 -0.246 (0) + FeCl2+ 6.579e-28 5.711e-28 -27.182 -27.243 -0.061 (0) + FeHSO4+2 3.749e-31 2.096e-31 -30.426 -30.679 -0.253 (0) + FeCl3 2.448e-31 2.461e-31 -30.611 -30.609 0.002 (0) + Fe2(OH)2+4 3.445e-36 3.366e-37 -35.463 -36.473 -1.010 (0) + Fe3(OH)4+5 0.000e+00 0.000e+00 -47.125 -48.704 -1.578 (0) +H(0) 1.027e-11 + H2 5.133e-12 5.160e-12 -11.290 -11.287 0.002 28.61 +Na 5.000e-03 + Na+ 4.940e-03 4.284e-03 -2.306 -2.368 -0.062 -1.31 + NaSO4- 5.873e-05 5.109e-05 -4.231 -4.292 -0.060 14.77 + NaHCO3 8.714e-07 8.760e-07 -6.060 -6.058 0.002 1.80 + NaCO3- 1.196e-07 1.034e-07 -6.922 -6.986 -0.063 -0.82 + NaOH 3.277e-19 3.294e-19 -18.484 -18.482 0.002 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -69.808 -69.806 0.002 30.40 +S(-2) 5.046e-10 + HS- 4.593e-10 3.952e-10 -9.338 -9.403 -0.065 20.71 + H2S 4.523e-11 4.547e-11 -10.345 -10.342 0.002 37.16 + S-2 6.387e-15 3.627e-15 -14.195 -14.440 -0.246 (0) + Fe(HS)2 2.145e-18 2.156e-18 -17.669 -17.666 0.002 (0) + Fe(HS)3- 1.073e-25 9.278e-26 -24.969 -25.033 -0.063 (0) +S(6) 5.333e-03 + SO4-2 4.199e-03 2.380e-03 -2.377 -2.624 -0.247 14.96 + CaSO4 1.076e-03 1.082e-03 -2.968 -2.966 0.002 7.50 + NaSO4- 5.873e-05 5.109e-05 -4.231 -4.292 -0.060 14.77 + FeSO4 6.520e-09 6.554e-09 -8.186 -8.183 0.002 18.97 + HSO4- 3.520e-09 3.044e-09 -8.453 -8.517 -0.063 40.39 + CaHSO4+ 1.082e-10 9.356e-11 -9.966 -10.029 -0.063 (0) + FeHSO4+ 6.556e-16 5.669e-16 -15.183 -15.247 -0.063 (0) + FeSO4+ 6.852e-24 5.948e-24 -23.164 -23.226 -0.061 (0) + Fe(SO4)2- 3.581e-25 3.097e-25 -24.446 -24.509 -0.063 (0) + FeHSO4+2 3.749e-31 2.096e-31 -30.426 -30.679 -0.253 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Anhydrite -0.94 -5.22 -4.28 CaSO4 + Aragonite -0.14 -8.48 -8.34 CaCO3 + Calcite 0.00 -8.48 -8.48 CaCO3 + CH4(g) -10.33 -13.13 -2.80 CH4 + CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 + Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 + FeS(ppt) -5.42 -9.33 -3.92 FeS + Goethite 0.00 -1.00 -1.00 FeOOH + Gypsum -0.63 -5.22 -4.58 CaSO4:2H2O + H2(g) -8.19 -11.29 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + H2S(g) -9.29 -17.28 -7.99 H2S + Halite -6.30 -4.73 1.57 NaCl + Hematite 2.01 -2.00 -4.01 Fe2O3 + Mackinawite -4.68 -9.33 -4.65 FeS + Melanterite -8.23 -10.43 -2.21 FeSO4:7H2O + O2(g) -66.91 -69.81 -2.89 O2 + Pyrite 0.00 -18.48 -18.48 FeS2 + Siderite -2.81 -13.70 -10.89 FeCO3 + Sulfur -7.09 -2.20 4.88 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 5. + +Using solution 1. PURE WATER +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 3.000e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + NaCl 0.50000 + O2 1.00000 + + Relative + Element moles + Cl 0.50000 + Na 0.50000 + O 2.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.002e+01 1.582e-02 +Calcite 0.00 -8.48 -8.48 1.000e+01 9.984e+00 -1.617e-02 +Goethite 0.00 -1.00 -1.00 1.000e+01 1.001e+01 8.000e-03 +Gypsum -0.01 -4.59 -4.58 0.000e+00 0 0.000e+00 +Pyrite -0.00 -18.48 -18.48 1.000e+01 9.992e+00 -8.000e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 3.506e-04 3.506e-04 + Ca 1.618e-02 1.617e-02 + Cl 1.500e-02 1.500e-02 + Fe 8.188e-08 8.187e-08 + Na 1.500e-02 1.500e-02 + S 1.600e-02 1.600e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.725 Charge balance + pe = -3.573 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 4056 + Density (g/cm³) = 0.99985 + Volume (L) = 1.00316 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 6.087e-02 + Mass of water (kg) = 9.999e-01 + Total alkalinity (eq/kg) = 3.478e-04 + Total CO2 (mol/kg) = 3.506e-04 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.211e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 25 + Total H = 1.110044e+02 + Total O = 5.556709e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 6.730e-07 5.370e-07 -6.172 -6.270 -0.098 -3.84 + H+ 2.226e-08 1.883e-08 -7.652 -7.725 -0.073 0.00 + H2O 5.551e+01 9.990e-01 1.744 -0.000 0.000 18.07 +C(-4) 1.593e-14 + CH4 1.593e-14 1.615e-14 -13.798 -13.792 0.006 35.46 +C(4) 3.506e-04 + HCO3- 3.106e-04 2.539e-04 -3.508 -3.595 -0.088 25.02 + CaHCO3+ 2.062e-05 1.697e-05 -4.686 -4.770 -0.085 9.81 + CO2 1.061e-05 1.076e-05 -4.974 -4.968 0.006 34.43 + CaCO3 5.487e-06 5.565e-06 -5.261 -5.255 0.006 -14.60 + NaHCO3 1.678e-06 1.701e-06 -5.775 -5.769 0.006 1.80 + CO3-2 1.416e-06 6.324e-07 -5.849 -6.199 -0.350 -4.43 + NaCO3- 1.733e-07 1.403e-07 -6.761 -6.853 -0.092 -0.55 + FeHCO3+ 8.222e-10 6.659e-10 -9.085 -9.177 -0.092 (0) + FeCO3 3.923e-10 3.978e-10 -9.406 -9.400 0.006 (0) + (CO2)2 2.096e-12 2.125e-12 -11.679 -11.673 0.006 68.87 +Ca 1.618e-02 + Ca+2 1.168e-02 5.238e-03 -1.933 -2.281 -0.348 -17.57 + CaSO4 4.473e-03 4.536e-03 -2.349 -2.343 0.006 7.50 + CaHCO3+ 2.062e-05 1.697e-05 -4.686 -4.770 -0.085 9.81 + CaCO3 5.487e-06 5.565e-06 -5.261 -5.255 0.006 -14.60 + CaOH+ 5.695e-08 4.612e-08 -7.244 -7.336 -0.092 (0) + CaHSO4+ 6.933e-10 5.614e-10 -9.159 -9.251 -0.092 (0) +Cl 1.500e-02 + Cl- 1.500e-02 1.202e-02 -1.824 -1.920 -0.096 18.27 + FeCl+ 5.373e-10 4.351e-10 -9.270 -9.361 -0.092 (0) + FeCl+2 5.539e-25 2.428e-25 -24.257 -24.615 -0.358 (0) + FeCl2+ 1.602e-26 1.304e-26 -25.795 -25.885 -0.090 (0) + FeCl3 1.546e-29 1.567e-29 -28.811 -28.805 0.006 (0) +Fe(2) 8.188e-08 + Fe+2 5.719e-08 2.622e-08 -7.243 -7.581 -0.339 -21.59 + FeSO4 2.239e-08 2.271e-08 -7.650 -7.644 0.006 18.97 + FeHCO3+ 8.222e-10 6.659e-10 -9.085 -9.177 -0.092 (0) + FeOH+ 5.407e-10 4.400e-10 -9.267 -9.357 -0.090 (0) + FeCl+ 5.373e-10 4.351e-10 -9.270 -9.361 -0.092 (0) + FeCO3 3.923e-10 3.978e-10 -9.406 -9.400 0.006 (0) + Fe(OH)2 1.959e-13 1.987e-13 -12.708 -12.702 0.006 (0) + FeHSO4+ 3.471e-15 2.811e-15 -14.460 -14.551 -0.092 (0) + Fe(OH)3- 4.813e-16 3.916e-16 -15.318 -15.407 -0.090 (0) + Fe(HS)2 1.450e-18 1.470e-18 -17.839 -17.833 0.006 (0) + Fe(HS)3- 4.957e-26 4.014e-26 -25.305 -25.396 -0.092 (0) +Fe(3) 3.369e-14 + Fe(OH)3 2.713e-14 2.752e-14 -13.567 -13.560 0.006 (0) + Fe(OH)2+ 4.924e-15 4.026e-15 -14.308 -14.395 -0.088 (0) + Fe(OH)4- 1.629e-15 1.331e-15 -14.788 -14.876 -0.088 (0) + FeOH+2 5.227e-19 2.291e-19 -18.282 -18.640 -0.358 (0) + FeSO4+ 4.390e-23 3.572e-23 -22.358 -22.447 -0.090 (0) + Fe(SO4)2- 4.699e-24 3.806e-24 -23.328 -23.420 -0.092 (0) + Fe+3 3.021e-24 6.689e-25 -23.520 -24.175 -0.655 (0) + FeCl+2 5.539e-25 2.428e-25 -24.257 -24.615 -0.358 (0) + FeCl2+ 1.602e-26 1.304e-26 -25.795 -25.885 -0.090 (0) + FeCl3 1.546e-29 1.567e-29 -28.811 -28.805 0.006 (0) + FeHSO4+2 4.188e-30 1.801e-30 -29.378 -29.744 -0.366 (0) + Fe2(OH)2+4 4.131e-35 1.413e-36 -34.384 -35.850 -1.466 (0) + Fe3(OH)4+5 0.000e+00 0.000e+00 -45.635 -47.925 -2.290 (0) +H(0) 6.938e-12 + H2 3.469e-12 3.518e-12 -11.460 -11.454 0.006 28.61 +Na 1.500e-02 + Na+ 1.464e-02 1.191e-02 -1.834 -1.924 -0.090 -1.18 + NaSO4- 3.557e-04 2.908e-04 -3.449 -3.536 -0.088 15.66 + NaHCO3 1.678e-06 1.701e-06 -5.775 -5.769 0.006 1.80 + NaCO3- 1.733e-07 1.403e-07 -6.761 -6.853 -0.092 -0.55 + NaOH 6.309e-19 6.398e-19 -18.200 -18.194 0.006 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -69.480 -69.473 0.006 30.40 +S(-2) 3.550e-10 + HS- 3.143e-10 2.508e-10 -9.503 -9.601 -0.098 20.81 + H2S 4.071e-11 4.129e-11 -10.390 -10.384 0.006 37.16 + S-2 3.670e-15 1.609e-15 -14.435 -14.794 -0.358 (0) + Fe(HS)2 1.450e-18 1.470e-18 -17.839 -17.833 0.006 (0) + Fe(HS)3- 4.957e-26 4.014e-26 -25.305 -25.396 -0.092 (0) +S(6) 1.600e-02 + SO4-2 1.117e-02 4.870e-03 -1.952 -2.312 -0.361 15.32 + CaSO4 4.473e-03 4.536e-03 -2.349 -2.343 0.006 7.50 + NaSO4- 3.557e-04 2.908e-04 -3.449 -3.536 -0.088 15.66 + FeSO4 2.239e-08 2.271e-08 -7.650 -7.644 0.006 18.97 + HSO4- 1.101e-08 8.916e-09 -7.958 -8.050 -0.092 40.47 + CaHSO4+ 6.933e-10 5.614e-10 -9.159 -9.251 -0.092 (0) + FeHSO4+ 3.471e-15 2.811e-15 -14.460 -14.551 -0.092 (0) + FeSO4+ 4.390e-23 3.572e-23 -22.358 -22.447 -0.090 (0) + Fe(SO4)2- 4.699e-24 3.806e-24 -23.328 -23.420 -0.092 (0) + FeHSO4+2 4.188e-30 1.801e-30 -29.378 -29.744 -0.366 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Anhydrite -0.32 -4.59 -4.28 CaSO4 + Aragonite -0.14 -8.48 -8.34 CaCO3 + Calcite 0.00 -8.48 -8.48 CaCO3 + CH4(g) -10.99 -13.79 -2.80 CH4 + CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 + Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 + FeS(ppt) -5.54 -9.46 -3.92 FeS + Goethite 0.00 -1.00 -1.00 FeOOH + Gypsum -0.01 -4.59 -4.58 CaSO4:2H2O + H2(g) -8.35 -11.45 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + H2S(g) -9.33 -17.33 -7.99 H2S + Halite -5.41 -3.84 1.57 NaCl + Hematite 2.01 -2.00 -4.01 Fe2O3 + Mackinawite -4.81 -9.46 -4.65 FeS + Melanterite -7.69 -9.90 -2.21 FeSO4:7H2O + O2(g) -66.58 -69.47 -2.89 O2 + Pyrite -0.00 -18.48 -18.48 FeS2 + Siderite -2.89 -13.78 -10.89 FeCO3 + Sulfur -6.96 -2.08 4.88 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 6. + +Using solution 1. PURE WATER +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 5.000e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + NaCl 0.50000 + O2 1.00000 + + Relative + Element moles + Cl 0.50000 + Na 0.50000 + O 2.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.003e+01 2.649e-02 +Calcite 0.00 -8.48 -8.48 1.000e+01 9.973e+00 -2.684e-02 +Goethite 0.00 -1.00 -1.00 1.000e+01 1.001e+01 1.333e-02 +Gypsum 0.00 -4.58 -4.58 0.000e+00 9.591e-03 9.591e-03 +Pyrite -0.00 -18.48 -18.48 1.000e+01 9.987e+00 -1.333e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 3.527e-04 3.526e-04 + Ca 1.726e-02 1.725e-02 + Cl 2.501e-02 2.500e-02 + Fe 8.721e-08 8.717e-08 + Na 2.501e-02 2.500e-02 + S 1.708e-02 1.708e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.720 Charge balance + pe = -3.566 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 5259 + Density (g/cm³) = 1.00041 + Volume (L) = 1.00294 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 7.428e-02 + Mass of water (kg) = 9.995e-01 + Total alkalinity (eq/kg) = 3.501e-04 + Total CO2 (mol/kg) = 3.527e-04 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.165e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 25 + Total H = 1.109607e+02 + Total O = 5.554955e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 6.765e-07 5.302e-07 -6.170 -6.276 -0.106 -3.80 + H+ 2.276e-08 1.907e-08 -7.643 -7.720 -0.077 0.00 + H2O 5.551e+01 9.986e-01 1.744 -0.001 0.000 18.07 +C(-4) 1.540e-14 + CH4 1.540e-14 1.566e-14 -13.813 -13.805 0.007 35.46 +C(4) 3.527e-04 + HCO3- 3.110e-04 2.507e-04 -3.507 -3.601 -0.094 25.08 + CaHCO3+ 2.116e-05 1.718e-05 -4.674 -4.765 -0.090 9.82 + CO2 1.058e-05 1.076e-05 -4.976 -4.968 0.007 34.43 + CaCO3 5.470e-06 5.565e-06 -5.262 -5.255 0.007 -14.60 + NaHCO3 2.714e-06 2.761e-06 -5.566 -5.559 0.007 1.80 + CO3-2 1.462e-06 6.166e-07 -5.835 -6.210 -0.375 -4.33 + NaCO3- 2.817e-07 2.249e-07 -6.550 -6.648 -0.098 -0.46 + FeHCO3+ 8.417e-10 6.718e-10 -9.075 -9.173 -0.098 (0) + FeCO3 3.897e-10 3.964e-10 -9.409 -9.402 0.007 (0) + (CO2)2 2.089e-12 2.125e-12 -11.680 -11.673 0.007 68.87 +Ca 1.726e-02 + Ca+2 1.265e-02 5.372e-03 -1.898 -2.270 -0.372 -17.52 + CaSO4 4.585e-03 4.664e-03 -2.339 -2.331 0.007 7.50 + CaHCO3+ 2.116e-05 1.718e-05 -4.674 -4.765 -0.090 9.82 + CaCO3 5.470e-06 5.565e-06 -5.262 -5.255 0.007 -14.60 + CaOH+ 5.850e-08 4.670e-08 -7.233 -7.331 -0.098 (0) + CaHSO4+ 7.323e-10 5.846e-10 -9.135 -9.233 -0.098 (0) +Cl 2.501e-02 + Cl- 2.501e-02 1.970e-02 -1.602 -1.706 -0.104 18.30 + FeCl+ 9.131e-10 7.289e-10 -9.039 -9.137 -0.098 (0) + FeCl+2 1.001e-24 4.135e-25 -23.999 -24.384 -0.384 (0) + FeCl2+ 4.539e-26 3.639e-26 -25.343 -25.439 -0.096 (0) + FeCl3 7.047e-29 7.169e-29 -28.152 -28.145 0.007 (0) +Fe(2) 8.721e-08 + Fe+2 6.164e-08 2.680e-08 -7.210 -7.572 -0.362 -21.54 + FeSO4 2.287e-08 2.327e-08 -7.641 -7.633 0.007 18.97 + FeCl+ 9.131e-10 7.289e-10 -9.039 -9.137 -0.098 (0) + FeHCO3+ 8.417e-10 6.718e-10 -9.075 -9.173 -0.098 (0) + FeOH+ 5.538e-10 4.439e-10 -9.257 -9.353 -0.096 (0) + FeCO3 3.897e-10 3.964e-10 -9.409 -9.402 0.007 (0) + Fe(OH)2 1.945e-13 1.979e-13 -12.711 -12.704 0.007 (0) + FeHSO4+ 3.653e-15 2.916e-15 -14.437 -14.535 -0.098 (0) + Fe(OH)3- 4.804e-16 3.851e-16 -15.318 -15.414 -0.096 (0) + Fe(HS)2 1.434e-18 1.459e-18 -17.844 -17.836 0.007 (0) + Fe(HS)3- 4.917e-26 3.925e-26 -25.308 -25.406 -0.098 (0) +Fe(3) 3.373e-14 + Fe(OH)3 2.704e-14 2.751e-14 -13.568 -13.561 0.007 (0) + Fe(OH)2+ 5.058e-15 4.076e-15 -14.296 -14.390 -0.094 (0) + Fe(OH)4- 1.630e-15 1.314e-15 -14.788 -14.881 -0.094 (0) + FeOH+2 5.691e-19 2.350e-19 -18.245 -18.629 -0.384 (0) + FeSO4+ 4.641e-23 3.720e-23 -22.333 -22.429 -0.096 (0) + Fe(SO4)2- 4.978e-24 3.974e-24 -23.303 -23.401 -0.098 (0) + Fe+3 3.426e-24 6.949e-25 -23.465 -24.158 -0.693 (0) + FeCl+2 1.001e-24 4.135e-25 -23.999 -24.384 -0.384 (0) + FeCl2+ 4.539e-26 3.639e-26 -25.343 -25.439 -0.096 (0) + FeCl3 7.047e-29 7.169e-29 -28.152 -28.145 0.007 (0) + FeHSO4+2 4.678e-30 1.899e-30 -29.330 -29.721 -0.391 (0) + Fe2(OH)2+4 5.471e-35 1.487e-36 -34.262 -35.828 -1.566 (0) + Fe3(OH)4+5 0.000e+00 0.000e+00 -45.451 -47.898 -2.447 (0) +H(0) 6.863e-12 + H2 3.431e-12 3.491e-12 -11.465 -11.457 0.007 28.61 +Na 2.501e-02 + Na+ 2.441e-02 1.958e-02 -1.612 -1.708 -0.096 -1.15 + NaSO4- 5.946e-04 4.792e-04 -3.226 -3.319 -0.094 15.90 + NaHCO3 2.714e-06 2.761e-06 -5.566 -5.559 0.007 1.80 + NaCO3- 2.817e-07 2.249e-07 -6.550 -6.648 -0.098 -0.46 + NaOH 1.021e-18 1.038e-18 -17.991 -17.984 0.007 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -69.474 -69.467 0.007 30.40 +S(-2) 3.558e-10 + HS- 3.153e-10 2.471e-10 -9.501 -9.607 -0.106 20.83 + H2S 4.049e-11 4.119e-11 -10.393 -10.385 0.007 37.16 + S-2 3.791e-15 1.565e-15 -14.421 -14.805 -0.384 (0) + Fe(HS)2 1.434e-18 1.459e-18 -17.844 -17.836 0.007 (0) + Fe(HS)3- 4.917e-26 3.925e-26 -25.308 -25.406 -0.098 (0) +S(6) 1.708e-02 + SO4-2 1.190e-02 4.882e-03 -1.924 -2.311 -0.387 15.42 + CaSO4 4.585e-03 4.664e-03 -2.339 -2.331 0.007 7.50 + NaSO4- 5.946e-04 4.792e-04 -3.226 -3.319 -0.094 15.90 + FeSO4 2.287e-08 2.327e-08 -7.641 -7.633 0.007 18.97 + HSO4- 1.134e-08 9.050e-09 -7.945 -8.043 -0.098 40.50 + CaHSO4+ 7.323e-10 5.846e-10 -9.135 -9.233 -0.098 (0) + FeHSO4+ 3.653e-15 2.916e-15 -14.437 -14.535 -0.098 (0) + FeSO4+ 4.641e-23 3.720e-23 -22.333 -22.429 -0.096 (0) + Fe(SO4)2- 4.978e-24 3.974e-24 -23.303 -23.401 -0.098 (0) + FeHSO4+2 4.678e-30 1.899e-30 -29.330 -29.721 -0.391 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Anhydrite -0.30 -4.58 -4.28 CaSO4 + Aragonite -0.14 -8.48 -8.34 CaCO3 + Calcite 0.00 -8.48 -8.48 CaCO3 + CH4(g) -11.00 -13.81 -2.80 CH4 + CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 + Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 + FeS(ppt) -5.54 -9.46 -3.92 FeS + Goethite 0.00 -1.00 -1.00 FeOOH + Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + H2(g) -8.36 -11.46 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + H2S(g) -9.33 -17.33 -7.99 H2S + Halite -4.98 -3.41 1.57 NaCl + Hematite 2.01 -2.00 -4.01 Fe2O3 + Mackinawite -4.81 -9.46 -4.65 FeS + Melanterite -7.68 -9.89 -2.21 FeSO4:7H2O + O2(g) -66.57 -69.47 -2.89 O2 + Pyrite -0.00 -18.48 -18.48 FeS2 + Siderite -2.89 -13.78 -10.89 FeCO3 + Sulfur -6.96 -2.08 4.88 S + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + +------------------------------ +End of Run after 0.02 Seconds. +------------------------------ + diff --git a/phreeqc3-examples/ex5.sel b/phreeqc3-examples/ex5.sel new file mode 100644 index 00000000..c2ba6d3f --- /dev/null +++ b/phreeqc3-examples/ex5.sel @@ -0,0 +1,8 @@ + sim state soln dist_x time step pH pe Cl pyrite d_pyrite goethite d_goethite calcite d_calcite CO2(g) d_CO2(g) gypsum d_gypsum si_Gypsum + 1 i_soln 1 -99 -99 -99 7 4 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -999.9990 + 1 react 1 -99 0 1 8.27921 -4.94286 0.0000e+00 1.0000e+01 -3.1438e-08 1.0000e+01 1.0965e-08 9.9995e+00 -4.9338e-04 9.9995e+00 -4.8692e-04 0.0000e+00 0.0000e+00 -6.1255 + 1 react 1 -99 0 2 8.17031 -4.28563 5.0000e-04 9.9997e+00 -2.6667e-04 1.0000e+01 2.6666e-04 9.9991e+00 -9.2691e-04 1.0000e+01 1.4255e-04 0.0000e+00 0.0000e+00 -2.0131 + 1 react 1 -99 0 3 7.97957 -3.96643 2.5000e-03 9.9987e+00 -1.3333e-03 1.0001e+01 1.3333e-03 9.9971e+00 -2.9360e-03 1.0002e+01 2.3965e-03 0.0000e+00 0.0000e+00 -1.0500 + 1 react 1 -99 0 4 7.8808 -3.81211 5.0001e-03 9.9973e+00 -2.6667e-03 1.0003e+01 2.6666e-03 9.9944e+00 -5.5579e-03 1.0005e+01 5.1069e-03 0.0000e+00 0.0000e+00 -0.6338 + 1 react 1 -99 0 5 7.72516 -3.57332 1.5001e-02 9.9920e+00 -8.0000e-03 1.0008e+01 7.9999e-03 9.9838e+00 -1.6174e-02 1.0016e+01 1.5823e-02 0.0000e+00 0.0000e+00 -0.0118 + 1 react 1 -99 0 6 7.71974 -3.5662 2.5012e-02 9.9867e+00 -1.3333e-02 1.0013e+01 1.3333e-02 9.9732e+00 -2.6842e-02 1.0026e+01 2.6489e-02 9.5906e-03 9.5906e-03 0.0000 diff --git a/phreeqc3-examples/ex6 b/phreeqc3-examples/ex6 new file mode 100644 index 00000000..9375a465 --- /dev/null +++ b/phreeqc3-examples/ex6 @@ -0,0 +1,213 @@ +TITLE Simulation 6A.--React to phase boundaries. +SOLUTION 1 PURE WATER + pH 7.0 charge + temp 25.0 +PHASES + Gibbsite + Al(OH)3 + 3 H+ = Al+3 + 3 H2O + log_k 8.049 + delta_h -22.792 kcal + Kaolinite + Al2Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 2 Al+3 + log_k 5.708 + delta_h -35.306 kcal + K-mica + KAl3Si3O10(OH)2 + 10 H+ = 3 Al+3 + 3 H4SiO4 + K+ + log_k 12.970 + delta_h -59.377 kcal + K-feldspar + KAlSi3O8 + 4 H2O + 4 H+ = Al+3 + 3 H4SiO4 + K+ + log_k 0.875 + delta_h -12.467 kcal +SELECTED_OUTPUT + -file ex6A-B.sel + -activities K+ H+ H4SiO4 + -si Gibbsite Kaolinite K-mica K-feldspar + -equilibrium Gibbsite Kaolinite K-mica K-feldspar +END +TITLE Simulation 6A1.--Find amount of K-feldspar dissolved to + reach gibbsite saturation. +USE solution 1 +EQUILIBRIUM_PHASES 1 + Gibbsite 0.0 KAlSi3O8 10.0 + Kaolinite 0.0 0.0 + K-mica 0.0 0.0 + K-feldspar 0.0 0.0 +USER_GRAPH 1 Simulation 6 + -headings 6A--Intersections + -chart_title "K-Feldspar Reaction Path" + -axis_titles "Log[H4SiO4]" "Log([K+] / [H+])" + -axis_scale x_axis -8.0 0.0 1 1 + -axis_scale y_axis -1.0 8.0 1 1 + 10 PLOT_XY LA("H4SiO4"),(LA("K+")-LA("H+")), color = Red, line_w = 0, \ + symbol = Circle, symbol_size = 10 +END +TITLE Simulation 6A2.--Find amount of K-feldspar dissolved to + reach kaolinite saturation. +USE solution 1 +EQUILIBRIUM_PHASES 1 + Gibbsite 0.0 0.0 + Kaolinite 0.0 KAlSi3O8 10.0 + K-mica 0.0 0.0 + K-feldspar 0.0 0.0 +END +TITLE Simulation 6A3.--Find amount of K-feldspar dissolved to + reach K-mica saturation. +USE solution 1 +EQUILIBRIUM_PHASES 1 + Gibbsite 0.0 0.0 + Kaolinite 0.0 0.0 + K-mica 0.0 KAlSi3O8 10.0 + K-feldspar 0.0 0.0 +END +TITLE Simulation 6A4.--Find amount of K-feldspar dissolved to + reach K-feldspar saturation. +USE solution 1 +EQUILIBRIUM_PHASES 1 + Gibbsite 0.0 0.0 + Kaolinite 0.0 0.0 + K-mica 0.0 0.0 + K-feldspar 0.0 KAlSi3O8 10.0 +END +TITLE Simulation 6A5.--Find point with kaolinite present, + but no gibbsite. +USE solution 1 +EQUILIBRIUM_PHASES 1 + Gibbsite 0.0 KAlSi3O8 10.0 + Kaolinite 0.0 1.0 +END +TITLE Simulation 6A6.--Find point with K-mica present, + but no kaolinite +USE solution 1 +EQUILIBRIUM_PHASES 1 + Kaolinite 0.0 KAlSi3O8 10.0 + K-mica 0.0 1.0 +END +TITLE Simulation 6B.--Path between phase boundaries. +USE solution 1 +EQUILIBRIUM_PHASES 1 + Kaolinite 0.0 0.0 + Gibbsite 0.0 0.0 + K-mica 0.0 0.0 + K-feldspar 0.0 0.0 +REACTION 1 + K-feldspar 1.0 + 0.04 0.08 0.16 0.32 0.64 1.0 2.0 4.0 + 8.0 16.0 32.0 64.0 100 200 umol +USER_GRAPH + -headings 6B--Increments + 10 PLOT_XY LA("H4SiO4"),(LA("K+")-LA("H+")), color = Blue, line_w = 0, \ + symbol = XCross, symbol_size = 7 +END +TITLE Simulation 6C.--kinetic calculation +SOLUTION 1 + -units mol/kgw + Al 1.e-13 + K 1.e-13 + Si 3.e-13 +EQUILIBRIUM_PHASES 1 + Gibbsite 0.0 0.0 + Kaolinite 0.0 0.0 + K-mica 0.0 0.0 +KINETICS 1 +K-feldspar +# k0 * A/V = 1e-16 mol/cm2/s * (10% fsp, 0.1mm cubes) 136/cm = 136.e-13 mol/dm3/s + -parms 1.36e-11 + -m0 2.16 + -m 1.94 + -step_divide 1e-6 + -steps 1e2 1e3 1e4 1e5 1e6 1e7 1e8 +# -steps 1e2 1e3 1e4 1e5 63240.0 64950.0 1347610.0 1010300.0 45242800.0 +INCREMENTAL_REACTIONS true +RATES +K-feldspar +-start + 10 REM store the initial amount of K-feldspar + 20 IF EXISTS(1) = 0 THEN PUT(M, 1) + 30 REM calculate moles of reaction + 40 SR_kfld = SR("K-feldspar") + 50 moles = PARM(1) * (M/M0)^0.67 * (1 - SR_kfld) * TIME + 60 REM The following is for printout of phase transitions + 80 REM Start Gibbsite + 90 if ABS(SI("Gibbsite")) > 1e-3 THEN GOTO 150 + 100 i = 2 + 110 GOSUB 1500 + 150 REM Start Gibbsite -> Kaolinite + 160 if ABS(SI("Kaolinite")) > 1e-3 THEN GOTO 200 + 170 i = 3 + 180 GOSUB 1500 + 200 REM End Gibbsite -> Kaolinite + 210 if ABS(SI("Kaolinite")) > 1e-3 OR EQUI("Gibbsite") > 0 THEN GOTO 250 + 220 i = 4 + 230 GOSUB 1500 + 250 REM Start Kaolinite -> K-mica + 260 if ABS(SI("K-mica")) > 1e-3 THEN GOTO 300 + 270 i = 5 + 280 GOSUB 1500 + 300 REM End Kaolinite -> K-mica + 310 if ABS(SI("K-mica")) > 1e-3 OR EQUI("Kaolinite") > 0 THEN GOTO 350 + 320 i = 6 + 330 GOSUB 1500 + 350 REM Start K-mica -> K-feldspar + 360 if ABS(SI("K-feldspar")) > 1e-3 THEN GOTO 1000 + 370 i = 7 + 380 GOSUB 1500 + 1000 SAVE moles + 1010 END + 1500 REM subroutine to store data + 1510 if GET(i) >= M THEN RETURN + 1520 PUT(M, i) + 1530 PUT(TOTAL_TIME, i, 1) + 1540 PUT(LA("K+")-LA("H+"), i, 2) + 1550 PUT(LA("H4SiO4"), i, 3) + 1560 RETURN +-end +USER_PRINT + 10 DATA "A: Gibbsite ", "B: Gibbsite -> Kaolinite ", \ + "C: Gibbsite -> Kaolinite ", "D: Kaolinite -> K-mica ", \ + "E: Kaolinite -> K-mica ", "F: K-mica -> K-feldspar" + 20 PRINT \ + " Transition Time K-feldspar LA(K/H) LA(H4SiO4)" + 30 PRINT " transfer" + 40 PRINT " (umoles)" + 50 FOR i = 2 TO 7 + 60 READ s$ + 70 IF EXISTS(i) THEN PRINT s$, GET(i,1), (GET(1) - GET(i))*1e6, GET(i,2), GET(i,3) + 80 NEXT i +SELECTED_OUTPUT + -file ex6C.sel + -reset false +USER_PUNCH + -headings pH+log[K] log[H4SiO4] + 10 PUNCH LA("K+")-LA("H+") LA("H4SiO4") +USER_GRAPH + -headings 6C--Kinetics + 10 PLOT_XY LA("H4SiO4"),(LA("K+")-LA("H+")), color = Blue, line_w = 2, symbol = None +END +PRINT; -user_print false +# --Plot the phase boundaries with USER_GRAPH.. +PHASES + K_H; KH = K+ - H+; -no_check +USER_GRAPH +-initial_solutions true + 10 PLOT_XY LA("H4SiO4"), SI("K_H"), color = Black, symbol = None +SOLUTION 1 + pH 11; K 1 K_H 8; Al 1 Gibbsite; Si 1 K-mica +SOLUTION 2 + pH 7; K 1 K-mica; Al 1 Gibbsite; Si 1 Kaolinite +SOLUTION 3 + pH 7; K 1 K-mica; Al 1 K-feldspar; Si 1 Kaolinite +SOLUTION 4 + pH 7; K 1 K_H -1; Al 1 Kaolinite; Si 1 K-feldspar +END +USER_GRAPH + 10 PLOT_XY LA("H4SiO4"), SI("K_H"), color = Black, symbol = None +SOLUTION 1 + pH 11; K 1 K_H 8; Al 1 K-feldspar; Si 1 K-mica +SOLUTION 2 + pH 7; K 1 K-mica; Al 1 K-feldspar; Si 1 Kaolinite +SOLUTION 3 + pH 7; K 1 K-mica; Al 1 Gibbsite; Si 1 Kaolinite +SOLUTION 4 + pH 7; K 1 K_H -1; Al 1 Gibbsite; Si 1 Kaolinite +END diff --git a/phreeqc3-examples/ex6.out b/phreeqc3-examples/ex6.out new file mode 100644 index 00000000..25c6263d --- /dev/null +++ b/phreeqc3-examples/ex6.out @@ -0,0 +1,3888 @@ + Input file: ../examples/ex6 + Output file: ex6.out +Database file: ../database/phreeqc.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Simulation 6A.--React to phase boundaries. + SOLUTION 1 PURE WATER + pH 7.0 charge + temp 25.0 + PHASES + Gibbsite + Al(OH)3 + 3 H+ = Al+3 + 3 H2O + log_k 8.049 + delta_h -22.792 kcal + Kaolinite + Al2Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 2 Al+3 + log_k 5.708 + delta_h -35.306 kcal + K-mica + KAl3Si3O10(OH)2 + 10 H+ = 3 Al+3 + 3 H4SiO4 + K+ + log_k 12.970 + delta_h -59.377 kcal + K-feldspar + KAlSi3O8 + 4 H2O + 4 H+ = Al+3 + 3 H4SiO4 + K+ + log_k 0.875 + delta_h -12.467 kcal + SELECTED_OUTPUT + file ex6A-B.sel + activities K+ H+ H4SiO4 + si Gibbsite Kaolinite K-mica K-feldspar + equilibrium_phases Gibbsite Kaolinite K-mica K-feldspar + END +----- +TITLE +----- + + Simulation 6A.--React to phase boundaries. + +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. PURE WATER + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Pure water + +----------------------------Description of solution---------------------------- + + pH = 6.997 Charge balance + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 0 + Density (g/cm³) = 0.99704 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.006e-07 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 3.040e-17 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -3.040e-17 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 2 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.006e-07 1.006e-07 -6.997 -6.997 -0.000 -4.14 + H+ 1.006e-07 1.006e-07 -6.997 -6.997 -0.000 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +H(0) 1.433e-25 + H2 7.166e-26 7.166e-26 -25.145 -25.145 0.000 28.61 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.090 -42.090 0.000 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -22.04 -25.14 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + O2(g) -39.20 -42.09 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + + TITLE Simulation 6A1.--Find amount of K-feldspar dissolved to + reach gibbsite saturation. + USE solution 1 + EQUILIBRIUM_PHASES 1 + Gibbsite 0.0 KAlSi3O8 10.0 + Kaolinite 0.0 0.0 + K-mica 0.0 0.0 + K-feldspar 0.0 0.0 + USER_GRAPH 1 Simulation 6 + -headings 6A--Intersections + -chart_title "K-Feldspar Reaction Path" + -axis_titles "Log[H4SiO4]" "Log([K+] / [H+])" + -axis_scale x_axis -8.0 0.0 1 1 + -axis_scale y_axis -1.0 8.0 1 1 + 10 PLOT_XY LA("H4SiO4"),(LA("K+")-LA("H+")), color = Red, line_w = 0, symbol = Circle, symbol_size = 10 + END +----- +TITLE +----- + + Simulation 6A1.--Find amount of K-feldspar dissolved to + reach gibbsite saturation. + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. PURE WATER +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Gibbsite -0.00 8.05 8.05 + KAlSi3O8 is reactant 1.000e+01 1.000e+01 -2.658e-08 +K-feldspar -14.69 -13.82 0.88 0.000e+00 0 0.000e+00 +K-mica -10.69 2.28 12.97 0.000e+00 0 0.000e+00 +Kaolinite -3.81 1.90 5.71 0.000e+00 0 0.000e+00 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 2.658e-08 2.658e-08 + K 2.658e-08 2.658e-08 + Si 7.974e-08 7.974e-08 + +----------------------------Description of solution---------------------------- + + pH = 7.004 Charge balance + pe = 10.368 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 0 + Density (g/cm³) = 0.99704 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.267e-07 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.063e-07 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -3.156e-17 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.021e-07 1.021e-07 -6.991 -6.991 -0.000 -4.14 + H+ 9.919e-08 9.915e-08 -7.004 -7.004 -0.000 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Al 2.658e-08 + Al(OH)4- 2.442e-08 2.441e-08 -7.612 -7.612 -0.000 (0) + Al(OH)3 1.284e-09 1.284e-09 -8.891 -8.891 0.000 (0) + Al(OH)2+ 8.645e-10 8.641e-10 -9.063 -9.063 -0.000 (0) + AlOH+2 1.095e-11 1.093e-11 -10.961 -10.961 -0.001 -27.87 + Al+3 1.095e-13 1.091e-13 -12.960 -12.962 -0.002 -42.53 +H(0) 2.557e-38 + H2 1.279e-38 1.279e-38 -37.893 -37.893 0.000 28.61 +K 2.658e-08 + K+ 2.658e-08 2.657e-08 -7.575 -7.576 -0.000 8.98 +O(0) 5.099e-17 + O2 2.550e-17 2.550e-17 -16.594 -16.594 0.000 30.40 +Si 7.974e-08 + H4SiO4 7.962e-08 7.962e-08 -7.099 -7.099 0.000 52.08 + H3SiO4- 1.184e-10 1.184e-10 -9.926 -9.927 -0.000 27.94 + H2SiO4-2 8.136e-17 8.123e-17 -16.090 -16.090 -0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 + Chalcedony -3.55 -7.10 -3.55 SiO2 + Gibbsite -0.00 8.05 8.05 Al(OH)3 + H2(g) -34.79 -37.89 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar -14.69 -13.82 0.88 KAlSi3O8 + K-mica -10.69 2.28 12.97 KAl3Si3O10(OH)2 + Kaolinite -3.81 1.90 5.71 Al2Si2O5(OH)4 + O2(g) -13.70 -16.59 -2.89 O2 + Quartz -3.12 -7.10 -3.98 SiO2 + SiO2(a) -4.39 -7.10 -2.71 SiO2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 3. +------------------------------------ + + TITLE Simulation 6A2.--Find amount of K-feldspar dissolved to + reach kaolinite saturation. + USE solution 1 + EQUILIBRIUM_PHASES 1 + Gibbsite 0.0 0.0 + Kaolinite 0.0 KAlSi3O8 10.0 + K-mica 0.0 0.0 + K-feldspar 0.0 0.0 + END +----- +TITLE +----- + + Simulation 6A2.--Find amount of K-feldspar dissolved to + reach kaolinite saturation. + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. PURE WATER +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Gibbsite 0.00 8.05 8.05 0.000e+00 1.785e-06 1.785e-06 +K-feldspar -5.86 -4.99 0.88 0.000e+00 0 0.000e+00 +K-mica -1.86 11.11 12.97 0.000e+00 0 0.000e+00 +Kaolinite 0.00 5.71 5.71 + KAlSi3O8 is reactant 1.000e+01 1.000e+01 -2.178e-06 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 3.935e-07 3.935e-07 + K 2.178e-06 2.178e-06 + Si 6.535e-06 6.535e-06 + +----------------------------Description of solution---------------------------- + + pH = 8.209 Charge balance + pe = 9.163 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 0 + Density (g/cm³) = 0.99704 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 2.185e-06 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 3.359e-06 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -3.402e-17 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 13 + Total H = 1.110124e+02 + Total O = 5.550623e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.640e-06 1.637e-06 -5.785 -5.786 -0.001 -4.14 + H+ 6.193e-09 6.182e-09 -8.208 -8.209 -0.001 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Al 3.935e-07 + Al(OH)4- 3.921e-07 3.915e-07 -6.407 -6.407 -0.001 (0) + Al(OH)3 1.284e-09 1.284e-09 -8.891 -8.891 0.000 (0) + Al(OH)2+ 5.397e-11 5.388e-11 -10.268 -10.269 -0.001 (0) + AlOH+2 4.280e-14 4.250e-14 -13.369 -13.372 -0.003 -27.87 + Al+3 2.687e-17 2.645e-17 -16.571 -16.578 -0.007 -42.52 +H(0) 2.557e-38 + H2 1.279e-38 1.279e-38 -37.893 -37.893 0.000 28.61 +K 2.178e-06 + K+ 2.178e-06 2.175e-06 -5.662 -5.663 -0.001 8.98 +O(0) 5.099e-17 + O2 2.550e-17 2.550e-17 -16.594 -16.594 0.000 30.40 +Si 6.535e-06 + H4SiO4 6.383e-06 6.383e-06 -5.195 -5.195 0.000 52.08 + H3SiO4- 1.525e-07 1.522e-07 -6.817 -6.818 -0.001 27.95 + H2SiO4-2 1.687e-12 1.675e-12 -11.773 -11.776 -0.003 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 + Chalcedony -1.64 -5.20 -3.55 SiO2 + Gibbsite 0.00 8.05 8.05 Al(OH)3 + H2(g) -34.79 -37.89 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar -5.86 -4.99 0.88 KAlSi3O8 + K-mica -1.86 11.11 12.97 KAl3Si3O10(OH)2 + Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4 + O2(g) -13.70 -16.59 -2.89 O2 + Quartz -1.21 -5.20 -3.98 SiO2 + SiO2(a) -2.48 -5.20 -2.71 SiO2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 4. +------------------------------------ + + TITLE Simulation 6A3.--Find amount of K-feldspar dissolved to + reach K-mica saturation. + USE solution 1 + EQUILIBRIUM_PHASES 1 + Gibbsite 0.0 0.0 + Kaolinite 0.0 0.0 + K-mica 0.0 KAlSi3O8 10.0 + K-feldspar 0.0 0.0 + END +----- +TITLE +----- + + Simulation 6A3.--Find amount of K-feldspar dissolved to + reach K-mica saturation. + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. PURE WATER +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Gibbsite -0.73 7.32 8.05 0.000e+00 0 0.000e+00 +K-feldspar -2.54 -1.67 0.88 0.000e+00 0 0.000e+00 +K-mica 0.00 12.97 12.97 + KAlSi3O8 is reactant 1.000e+01 1.000e+01 -2.010e-05 +Kaolinite 0.00 5.71 5.71 0.000e+00 9.760e-06 9.760e-06 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 5.799e-07 5.799e-07 + K 2.010e-05 2.010e-05 + Si 4.078e-05 4.078e-05 + +----------------------------Description of solution---------------------------- + + pH = 9.107 Charge balance + pe = 8.265 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 4 + Density (g/cm³) = 0.99705 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 2.010e-05 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.184e-05 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -3.057e-17 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 14 + Total H = 1.110124e+02 + Total O = 5.550629e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.302e-05 1.295e-05 -4.885 -4.888 -0.002 -4.13 + H+ 7.856e-10 7.815e-10 -9.105 -9.107 -0.002 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Al 5.799e-07 + Al(OH)4- 5.796e-07 5.766e-07 -6.237 -6.239 -0.002 (0) + Al(OH)3 2.391e-10 2.391e-10 -9.621 -9.621 0.000 (0) + Al(OH)2+ 1.275e-12 1.268e-12 -11.895 -11.897 -0.002 (0) + AlOH+2 1.291e-16 1.265e-16 -15.889 -15.898 -0.009 -27.86 + Al+3 1.043e-20 9.949e-21 -19.982 -20.002 -0.020 -42.50 +H(0) 2.558e-38 + H2 1.279e-38 1.279e-38 -37.893 -37.893 0.000 28.61 +K 2.010e-05 + K+ 2.010e-05 2.000e-05 -4.697 -4.699 -0.002 8.98 +O(0) 5.097e-17 + O2 2.549e-17 2.549e-17 -16.594 -16.594 0.000 30.40 +Si 4.078e-05 + H4SiO4 3.428e-05 3.428e-05 -4.465 -4.465 0.000 52.08 + H3SiO4- 6.501e-06 6.468e-06 -5.187 -5.189 -0.002 27.95 + H2SiO4-2 5.748e-10 5.629e-10 -9.240 -9.250 -0.009 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -3.48 7.32 10.80 Al(OH)3 + Chalcedony -0.91 -4.46 -3.55 SiO2 + Gibbsite -0.73 7.32 8.05 Al(OH)3 + H2(g) -34.79 -37.89 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar -2.54 -1.67 0.88 KAlSi3O8 + K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 + Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4 + O2(g) -13.70 -16.59 -2.89 O2 + Quartz -0.48 -4.46 -3.98 SiO2 + SiO2(a) -1.75 -4.46 -2.71 SiO2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 5. +------------------------------------ + + TITLE Simulation 6A4.--Find amount of K-feldspar dissolved to + reach K-feldspar saturation. + USE solution 1 + EQUILIBRIUM_PHASES 1 + Gibbsite 0.0 0.0 + Kaolinite 0.0 0.0 + K-mica 0.0 0.0 + K-feldspar 0.0 KAlSi3O8 10.0 + END +----- +TITLE +----- + + Simulation 6A4.--Find amount of K-feldspar dissolved to + reach K-feldspar saturation. + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. PURE WATER +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Gibbsite -2.00 6.05 8.05 0.000e+00 0 0.000e+00 +K-feldspar 0.00 0.88 0.88 + KAlSi3O8 is reactant 1.000e+01 1.000e+01 -1.909e-04 +K-mica 0.00 12.97 12.97 0.000e+00 6.362e-05 6.362e-05 +Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 5.973e-08 5.973e-08 + K 1.273e-04 1.273e-04 + Si 3.819e-04 3.819e-04 + +----------------------------Description of solution---------------------------- + + pH = 9.388 Charge balance + pe = 7.983 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 14 + Density (g/cm³) = 0.99707 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.273e-04 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.275e-04 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -3.037e-17 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 15 + Total H = 1.110123e+02 + Total O = 5.550698e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 2.506e-05 2.474e-05 -4.601 -4.607 -0.006 -4.13 + H+ 4.144e-10 4.092e-10 -9.383 -9.388 -0.006 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Al 5.973e-08 + Al(OH)4- 5.972e-08 5.895e-08 -7.224 -7.230 -0.006 (0) + Al(OH)3 1.280e-11 1.280e-11 -10.893 -10.893 0.000 (0) + Al(OH)2+ 3.600e-14 3.554e-14 -13.444 -13.449 -0.006 (0) + AlOH+2 1.954e-18 1.855e-18 -17.709 -17.732 -0.023 -27.83 + Al+3 8.576e-23 7.641e-23 -22.067 -22.117 -0.050 -42.44 +H(0) 2.560e-38 + H2 1.280e-38 1.280e-38 -37.893 -37.893 0.000 28.61 +K 1.273e-04 + K+ 1.273e-04 1.256e-04 -3.895 -3.901 -0.006 8.99 +O(0) 5.087e-17 + O2 2.543e-17 2.543e-17 -16.595 -16.595 0.000 30.40 +Si 3.819e-04 + H4SiO4 2.797e-04 2.797e-04 -3.553 -3.553 0.000 52.08 + H3SiO4- 1.021e-04 1.008e-04 -3.991 -3.996 -0.006 27.95 + H2SiO4-2 1.765e-08 1.676e-08 -7.753 -7.776 -0.023 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3 + Chalcedony -0.00 -3.55 -3.55 SiO2 + Gibbsite -2.00 6.05 8.05 Al(OH)3 + H2(g) -34.79 -37.89 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar 0.00 0.88 0.88 KAlSi3O8 + K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 + Kaolinite -0.72 4.99 5.71 Al2Si2O5(OH)4 + O2(g) -13.70 -16.59 -2.89 O2 + Quartz 0.43 -3.55 -3.98 SiO2 + SiO2(a) -0.84 -3.55 -2.71 SiO2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 6. +------------------------------------ + + TITLE Simulation 6A5.--Find point with kaolinite present, + but no gibbsite. + USE solution 1 + EQUILIBRIUM_PHASES 1 + Gibbsite 0.0 KAlSi3O8 10.0 + Kaolinite 0.0 1.0 + END +----- +TITLE +----- + + Simulation 6A5.--Find point with kaolinite present, + but no gibbsite. + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. PURE WATER +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Gibbsite 0.00 8.05 8.05 + KAlSi3O8 is reactant 1.000e+01 1.000e+01 -3.025e-06 +Kaolinite -0.00 5.71 5.71 1.000e+00 1.000e+00 1.240e-06 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 5.450e-07 5.450e-07 + K 3.025e-06 3.025e-06 + Si 6.594e-06 6.594e-06 + +----------------------------Description of solution---------------------------- + + pH = 8.351 Charge balance + pe = 9.021 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 0 + Density (g/cm³) = 0.99704 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 3.029e-06 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 4.660e-06 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.999e-17 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 13 + Total H = 1.110124e+02 + Total O = 5.550623e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 2.274e-06 2.269e-06 -5.643 -5.644 -0.001 -4.14 + H+ 4.469e-09 4.460e-09 -8.350 -8.351 -0.001 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Al 5.450e-07 + Al(OH)4- 5.437e-07 5.426e-07 -6.265 -6.266 -0.001 (0) + Al(OH)3 1.284e-09 1.284e-09 -8.891 -8.891 0.000 (0) + Al(OH)2+ 3.895e-11 3.887e-11 -10.409 -10.410 -0.001 (0) + AlOH+2 2.230e-14 2.212e-14 -13.652 -13.655 -0.004 -27.87 + Al+3 1.012e-17 9.934e-18 -16.995 -17.003 -0.008 -42.52 +H(0) 2.557e-38 + H2 1.279e-38 1.279e-38 -37.893 -37.893 0.000 28.61 +K 3.025e-06 + K+ 3.025e-06 3.018e-06 -5.519 -5.520 -0.001 8.98 +O(0) 5.100e-17 + O2 2.550e-17 2.550e-17 -16.593 -16.593 0.000 30.40 +Si 6.594e-06 + H4SiO4 6.383e-06 6.383e-06 -5.195 -5.195 0.000 52.08 + H3SiO4- 2.114e-07 2.110e-07 -6.675 -6.676 -0.001 27.95 + H2SiO4-2 3.244e-12 3.218e-12 -11.489 -11.492 -0.004 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 + Chalcedony -1.64 -5.20 -3.55 SiO2 + Gibbsite 0.00 8.05 8.05 Al(OH)3 + H2(g) -34.79 -37.89 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar -5.58 -4.71 0.88 KAlSi3O8 + K-mica -1.58 11.39 12.97 KAl3Si3O10(OH)2 + Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 + O2(g) -13.70 -16.59 -2.89 O2 + Quartz -1.21 -5.20 -3.98 SiO2 + SiO2(a) -2.48 -5.20 -2.71 SiO2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 7. +------------------------------------ + + TITLE Simulation 6A6.--Find point with K-mica present, + but no kaolinite + USE solution 1 + EQUILIBRIUM_PHASES 1 + Kaolinite 0.0 KAlSi3O8 10.0 + K-mica 0.0 1.0 + END +----- +TITLE +----- + + Simulation 6A6.--Find point with K-mica present, + but no kaolinite + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. PURE WATER +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +K-mica 0.00 12.97 12.97 1.000e+00 1.000e+00 1.083e-05 +Kaolinite 0.00 5.71 5.71 + KAlSi3O8 is reactant 1.000e+01 1.000e+01 -3.281e-05 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 3.235e-07 3.235e-07 + K 2.198e-05 2.198e-05 + Si 6.595e-05 6.595e-05 + +----------------------------Description of solution---------------------------- + + pH = 9.068 Charge balance + pe = -3.259 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 3 + Density (g/cm³) = 0.99705 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 2.199e-05 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.295e-05 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -3.042e-17 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 13 + Total H = 1.110124e+02 + Total O = 5.550635e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.191e-05 1.184e-05 -4.924 -4.926 -0.002 -4.13 + H+ 8.592e-10 8.545e-10 -9.066 -9.068 -0.002 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Al 3.235e-07 + Al(OH)4- 3.234e-07 3.216e-07 -6.490 -6.493 -0.002 (0) + Al(OH)3 1.458e-10 1.458e-10 -9.836 -9.836 0.000 (0) + Al(OH)2+ 8.504e-13 8.458e-13 -12.070 -12.073 -0.002 (0) + AlOH+2 9.425e-17 9.222e-17 -16.026 -16.035 -0.009 -27.86 + Al+3 8.331e-21 7.933e-21 -20.079 -20.101 -0.021 -42.50 +H(0) 3.401e-15 + H2 1.701e-15 1.701e-15 -14.769 -14.769 0.000 28.61 +K 2.198e-05 + K+ 2.198e-05 2.186e-05 -4.658 -4.660 -0.002 8.98 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -62.841 -62.841 0.000 30.40 +Si 6.595e-05 + H4SiO4 5.620e-05 5.620e-05 -4.250 -4.250 0.000 52.08 + H3SiO4- 9.751e-06 9.697e-06 -5.011 -5.013 -0.002 27.95 + H2SiO4-2 7.890e-10 7.719e-10 -9.103 -9.112 -0.009 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -3.70 7.10 10.80 Al(OH)3 + Chalcedony -0.70 -4.25 -3.55 SiO2 + Gibbsite -0.94 7.10 8.05 Al(OH)3 + H2(g) -11.67 -14.77 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar -2.11 -1.24 0.88 KAlSi3O8 + K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 + Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4 + O2(g) -59.95 -62.84 -2.89 O2 + Quartz -0.27 -4.25 -3.98 SiO2 + SiO2(a) -1.54 -4.25 -2.71 SiO2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 8. +------------------------------------ + + TITLE Simulation 6B.--Path between phase boundaries. + USE solution 1 + EQUILIBRIUM_PHASES 1 + Kaolinite 0.0 0.0 + Gibbsite 0.0 0.0 + K-mica 0.0 0.0 + K-feldspar 0.0 0.0 + REACTION 1 + K-feldspar 1.0 + 0.04 0.08 0.16 0.32 0.64 1.0 2.0 4.0 + 8.0 16.0 32.0 64.0 100 200 umol + USER_GRAPH + -headings 6B--Increments + 10 PLOT_XY LA("H4SiO4"),(LA("K+")-LA("H+")), color = Blue, line_w = 0, symbol = XCross, symbol_size = 7 + END +----- +TITLE +----- + + Simulation 6B.--Path between phase boundaries. + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. PURE WATER +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 4.000e-08 moles of the following reaction have been added: + + Relative + Reactant moles + + K-feldspar 1.00000 + + Relative + Element moles + Al 1.00000 + K 1.00000 + O 8.00000 + Si 3.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Gibbsite 0.00 8.05 8.05 0.000e+00 1.200e-08 1.200e-08 +K-feldspar -13.96 -13.08 0.88 0.000e+00 0 0.000e+00 +K-mica -9.96 3.01 12.97 0.000e+00 0 0.000e+00 +Kaolinite -3.45 2.25 5.71 0.000e+00 0 0.000e+00 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 2.800e-08 2.800e-08 + K 4.000e-08 4.000e-08 + Si 1.200e-07 1.200e-07 + +----------------------------Description of solution---------------------------- + + pH = 7.029 Charge balance + pe = -1.255 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 0 + Density (g/cm³) = 0.99704 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.344e-07 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.240e-07 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.243e-17 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 8 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.083e-07 1.082e-07 -6.965 -6.966 -0.000 -4.14 + H+ 9.354e-08 9.350e-08 -7.029 -7.029 -0.000 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Al 2.800e-08 + Al(OH)4- 2.589e-08 2.588e-08 -7.587 -7.587 -0.000 (0) + Al(OH)3 1.284e-09 1.284e-09 -8.891 -8.891 0.000 (0) + Al(OH)2+ 8.152e-10 8.149e-10 -9.089 -9.089 -0.000 (0) + AlOH+2 9.738e-12 9.722e-12 -11.012 -11.012 -0.001 -27.87 + Al+3 9.187e-14 9.151e-14 -13.037 -13.039 -0.002 -42.53 +H(0) 4.005e-15 + H2 2.002e-15 2.002e-15 -14.698 -14.698 0.000 28.61 +K 4.000e-08 + K+ 4.000e-08 3.998e-08 -7.398 -7.398 -0.000 8.98 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -62.983 -62.983 0.000 30.40 +Si 1.200e-07 + H4SiO4 1.198e-07 1.198e-07 -6.922 -6.922 0.000 52.08 + H3SiO4- 1.890e-10 1.889e-10 -9.723 -9.724 -0.000 27.94 + H2SiO4-2 1.377e-16 1.374e-16 -15.861 -15.862 -0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 + Chalcedony -3.37 -6.92 -3.55 SiO2 + Gibbsite 0.00 8.05 8.05 Al(OH)3 + H2(g) -11.60 -14.70 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar -13.96 -13.08 0.88 KAlSi3O8 + K-mica -9.96 3.01 12.97 KAl3Si3O10(OH)2 + Kaolinite -3.45 2.25 5.71 Al2Si2O5(OH)4 + O2(g) -60.09 -62.98 -2.89 O2 + Quartz -2.94 -6.92 -3.98 SiO2 + SiO2(a) -4.21 -6.92 -2.71 SiO2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 2. + +Using solution 1. PURE WATER +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 8.000e-08 moles of the following reaction have been added: + + Relative + Reactant moles + + K-feldspar 1.00000 + + Relative + Element moles + Al 1.00000 + K 1.00000 + O 8.00000 + Si 3.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Gibbsite 0.00 8.05 8.05 0.000e+00 4.731e-08 4.731e-08 +K-feldspar -12.68 -11.81 0.88 0.000e+00 0 0.000e+00 +K-mica -8.68 4.29 12.97 0.000e+00 0 0.000e+00 +Kaolinite -2.85 2.86 5.71 0.000e+00 0 0.000e+00 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 3.269e-08 3.269e-08 + K 8.000e-08 8.000e-08 + Si 2.400e-07 2.400e-07 + +----------------------------Description of solution---------------------------- + + pH = 7.103 Charge balance + pe = 11.463 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 0 + Density (g/cm³) = 0.99704 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.596e-07 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.781e-07 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.583e-17 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.284e-07 1.284e-07 -6.891 -6.892 -0.000 -4.14 + H+ 7.888e-08 7.885e-08 -7.103 -7.103 -0.000 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Al 3.269e-08 + Al(OH)4- 3.071e-08 3.069e-08 -7.513 -7.513 -0.000 (0) + Al(OH)3 1.284e-09 1.284e-09 -8.891 -8.891 0.000 (0) + Al(OH)2+ 6.875e-10 6.872e-10 -9.163 -9.163 -0.000 (0) + AlOH+2 6.926e-12 6.913e-12 -11.160 -11.160 -0.001 -27.87 + Al+3 5.511e-14 5.487e-14 -13.259 -13.261 -0.002 -42.53 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -40.282 -40.282 0.000 28.61 +K 8.000e-08 + K+ 8.000e-08 7.996e-08 -7.097 -7.097 -0.000 8.98 +O(0) 3.051e-12 + O2 1.526e-12 1.526e-12 -11.817 -11.817 0.000 30.40 +Si 2.400e-07 + H4SiO4 2.396e-07 2.396e-07 -6.621 -6.621 0.000 52.08 + H3SiO4- 4.482e-10 4.480e-10 -9.349 -9.349 -0.000 27.94 + H2SiO4-2 3.872e-16 3.865e-16 -15.412 -15.413 -0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 + Chalcedony -3.07 -6.62 -3.55 SiO2 + Gibbsite 0.00 8.05 8.05 Al(OH)3 + H2(g) -37.18 -40.28 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar -12.68 -11.81 0.88 KAlSi3O8 + K-mica -8.68 4.29 12.97 KAl3Si3O10(OH)2 + Kaolinite -2.85 2.86 5.71 Al2Si2O5(OH)4 + O2(g) -8.92 -11.82 -2.89 O2 + Quartz -2.64 -6.62 -3.98 SiO2 + SiO2(a) -3.91 -6.62 -2.71 SiO2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 3. + +Using solution 1. PURE WATER +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 1.600e-07 moles of the following reaction have been added: + + Relative + Reactant moles + + K-feldspar 1.00000 + + Relative + Element moles + Al 1.00000 + K 1.00000 + O 8.00000 + Si 3.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Gibbsite 0.00 8.05 8.05 0.000e+00 1.163e-07 1.163e-07 +K-feldspar -11.34 -10.47 0.88 0.000e+00 0 0.000e+00 +K-mica -7.34 5.63 12.97 0.000e+00 0 0.000e+00 +Kaolinite -2.25 3.46 5.71 0.000e+00 0 0.000e+00 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 4.369e-08 4.369e-08 + K 1.600e-07 1.600e-07 + Si 4.800e-07 4.800e-07 + +----------------------------Description of solution---------------------------- + + pH = 7.238 Charge balance + pe = -1.232 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 0 + Density (g/cm³) = 0.99704 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 2.183e-07 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.911e-07 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.730e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.752e-07 1.751e-07 -6.756 -6.757 -0.000 -4.14 + H+ 5.783e-08 5.780e-08 -7.238 -7.238 -0.000 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Al 4.369e-08 + Al(OH)4- 4.190e-08 4.187e-08 -7.378 -7.378 -0.000 (0) + Al(OH)3 1.284e-09 1.284e-09 -8.891 -8.891 0.000 (0) + Al(OH)2+ 5.040e-10 5.037e-10 -9.298 -9.298 -0.000 (0) + AlOH+2 3.723e-12 3.714e-12 -11.429 -11.430 -0.001 -27.87 + Al+3 2.172e-14 2.161e-14 -13.663 -13.665 -0.002 -42.53 +H(0) 1.378e-15 + H2 6.889e-16 6.889e-16 -15.162 -15.162 0.000 28.61 +K 1.600e-07 + K+ 1.600e-07 1.599e-07 -6.796 -6.796 -0.000 8.98 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -62.056 -62.056 0.000 30.40 +Si 4.800e-07 + H4SiO4 4.788e-07 4.788e-07 -6.320 -6.320 0.000 52.08 + H3SiO4- 1.222e-09 1.221e-09 -8.913 -8.913 -0.000 27.94 + H2SiO4-2 1.441e-15 1.438e-15 -14.841 -14.842 -0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 + Chalcedony -2.77 -6.32 -3.55 SiO2 + Gibbsite 0.00 8.05 8.05 Al(OH)3 + H2(g) -12.06 -15.16 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar -11.34 -10.47 0.88 KAlSi3O8 + K-mica -7.34 5.63 12.97 KAl3Si3O10(OH)2 + Kaolinite -2.25 3.46 5.71 Al2Si2O5(OH)4 + O2(g) -59.16 -62.06 -2.89 O2 + Quartz -2.34 -6.32 -3.98 SiO2 + SiO2(a) -3.61 -6.32 -2.71 SiO2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 4. + +Using solution 1. PURE WATER +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 3.200e-07 moles of the following reaction have been added: + + Relative + Reactant moles + + K-feldspar 1.00000 + + Relative + Element moles + Al 1.00000 + K 1.00000 + O 8.00000 + Si 3.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Gibbsite 0.00 8.05 8.05 0.000e+00 2.505e-07 2.505e-07 +K-feldspar -9.93 -9.06 0.88 0.000e+00 0 0.000e+00 +K-mica -5.93 7.04 12.97 0.000e+00 0 0.000e+00 +Kaolinite -1.65 4.06 5.71 0.000e+00 0 0.000e+00 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 6.953e-08 6.953e-08 + K 3.200e-07 3.200e-07 + Si 9.600e-07 9.600e-07 + +----------------------------Description of solution---------------------------- + + pH = 7.448 Charge balance + pe = -1.590 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 0 + Density (g/cm³) = 0.99704 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 3.560e-07 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 5.286e-07 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -3.041e-17 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 10 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 2.841e-07 2.839e-07 -6.547 -6.547 -0.000 -4.14 + H+ 3.568e-08 3.565e-08 -7.448 -7.448 -0.000 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Al 6.953e-08 + Al(OH)4- 6.793e-08 6.788e-08 -7.168 -7.168 -0.000 (0) + Al(OH)3 1.284e-09 1.284e-09 -8.891 -8.891 0.000 (0) + Al(OH)2+ 3.109e-10 3.107e-10 -9.507 -9.508 -0.000 (0) + AlOH+2 1.417e-12 1.413e-12 -11.849 -11.850 -0.001 -27.87 + Al+3 5.105e-15 5.073e-15 -14.292 -14.295 -0.003 -42.53 +H(0) 2.725e-15 + H2 1.363e-15 1.363e-15 -14.866 -14.866 0.000 28.61 +K 3.200e-07 + K+ 3.200e-07 3.198e-07 -6.495 -6.495 -0.000 8.98 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -62.649 -62.649 0.000 30.40 +Si 9.600e-07 + H4SiO4 9.560e-07 9.560e-07 -6.020 -6.020 0.000 52.08 + H3SiO4- 3.957e-09 3.954e-09 -8.403 -8.403 -0.000 27.94 + H2SiO4-2 7.565e-15 7.544e-15 -14.121 -14.122 -0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 + Chalcedony -2.47 -6.02 -3.55 SiO2 + Gibbsite 0.00 8.05 8.05 Al(OH)3 + H2(g) -11.76 -14.87 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar -9.93 -9.06 0.88 KAlSi3O8 + K-mica -5.93 7.04 12.97 KAl3Si3O10(OH)2 + Kaolinite -1.65 4.06 5.71 Al2Si2O5(OH)4 + O2(g) -59.76 -62.65 -2.89 O2 + Quartz -2.04 -6.02 -3.98 SiO2 + SiO2(a) -3.31 -6.02 -2.71 SiO2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 5. + +Using solution 1. PURE WATER +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 6.400e-07 moles of the following reaction have been added: + + Relative + Reactant moles + + K-feldspar 1.00000 + + Relative + Element moles + Al 1.00000 + K 1.00000 + O 8.00000 + Si 3.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Gibbsite 0.00 8.05 8.05 0.000e+00 5.140e-07 5.140e-07 +K-feldspar -8.47 -7.59 0.88 0.000e+00 0 0.000e+00 +K-mica -4.47 8.50 12.97 0.000e+00 0 0.000e+00 +Kaolinite -1.05 4.66 5.71 0.000e+00 0 0.000e+00 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 1.260e-07 1.260e-07 + K 6.400e-07 6.400e-07 + Si 1.920e-06 1.920e-06 + +----------------------------Description of solution---------------------------- + + pH = 7.711 Charge balance + pe = -2.002 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 0 + Density (g/cm³) = 0.99704 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 6.596e-07 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.018e-06 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -3.474e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 10 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 5.207e-07 5.202e-07 -6.283 -6.284 -0.000 -4.14 + H+ 1.948e-08 1.946e-08 -7.711 -7.711 -0.000 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Al 1.260e-07 + Al(OH)4- 1.245e-07 1.244e-07 -6.905 -6.905 -0.000 (0) + Al(OH)3 1.284e-09 1.284e-09 -8.891 -8.891 0.000 (0) + Al(OH)2+ 1.697e-10 1.696e-10 -9.770 -9.771 -0.000 (0) + AlOH+2 4.226e-13 4.210e-13 -12.374 -12.376 -0.002 -27.87 + Al+3 8.317e-16 8.246e-16 -15.080 -15.084 -0.004 -42.53 +H(0) 5.420e-15 + H2 2.710e-15 2.710e-15 -14.567 -14.567 0.000 28.61 +K 6.400e-07 + K+ 6.400e-07 6.394e-07 -6.194 -6.194 -0.000 8.98 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -63.246 -63.246 0.000 30.40 +Si 1.920e-06 + H4SiO4 1.906e-06 1.906e-06 -5.720 -5.720 0.000 52.08 + H3SiO4- 1.445e-08 1.444e-08 -7.840 -7.840 -0.000 27.94 + H2SiO4-2 5.068e-14 5.048e-14 -13.295 -13.297 -0.002 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 + Chalcedony -2.17 -5.72 -3.55 SiO2 + Gibbsite 0.00 8.05 8.05 Al(OH)3 + H2(g) -11.47 -14.57 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar -8.47 -7.59 0.88 KAlSi3O8 + K-mica -4.47 8.50 12.97 KAl3Si3O10(OH)2 + Kaolinite -1.05 4.66 5.71 Al2Si2O5(OH)4 + O2(g) -60.35 -63.25 -2.89 O2 + Quartz -1.74 -5.72 -3.98 SiO2 + SiO2(a) -3.01 -5.72 -2.71 SiO2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 6. + +Using solution 1. PURE WATER +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 1.000e-06 moles of the following reaction have been added: + + Relative + Reactant moles + + K-feldspar 1.00000 + + Relative + Element moles + Al 1.00000 + K 1.00000 + O 8.00000 + Si 3.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Gibbsite 0.00 8.05 8.05 0.000e+00 8.097e-07 8.097e-07 +K-feldspar -7.52 -6.64 0.88 0.000e+00 0 0.000e+00 +K-mica -3.52 9.45 12.97 0.000e+00 0 0.000e+00 +Kaolinite -0.67 5.04 5.71 0.000e+00 0 0.000e+00 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 1.903e-07 1.903e-07 + K 1.000e-06 1.000e-06 + Si 3.000e-06 3.000e-06 + +----------------------------Description of solution---------------------------- + + pH = 7.892 Charge balance + pe = 9.814 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 0 + Density (g/cm³) = 0.99704 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.013e-06 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.571e-06 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -3.304e-17 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 11 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 7.899e-07 7.890e-07 -6.102 -6.103 -0.001 -4.14 + H+ 1.284e-08 1.283e-08 -7.891 -7.892 -0.001 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Al 1.903e-07 + Al(OH)4- 1.889e-07 1.887e-07 -6.724 -6.724 -0.001 (0) + Al(OH)3 1.284e-09 1.284e-09 -8.891 -8.891 0.000 (0) + Al(OH)2+ 1.119e-10 1.118e-10 -9.951 -9.952 -0.001 (0) + AlOH+2 1.839e-13 1.830e-13 -12.736 -12.738 -0.002 -27.87 + Al+3 2.388e-16 2.363e-16 -15.622 -15.626 -0.005 -42.53 +H(0) 5.499e-39 + H2 2.749e-39 2.749e-39 -38.561 -38.561 0.000 28.61 +K 1.000e-06 + K+ 1.000e-06 9.988e-07 -6.000 -6.001 -0.001 8.98 +O(0) 1.103e-15 + O2 5.515e-16 5.515e-16 -15.258 -15.258 0.000 30.40 +Si 3.000e-06 + H4SiO4 2.966e-06 2.966e-06 -5.528 -5.528 0.000 52.08 + H3SiO4- 3.413e-08 3.409e-08 -7.467 -7.467 -0.001 27.94 + H2SiO4-2 1.816e-13 1.808e-13 -12.741 -12.743 -0.002 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 + Chalcedony -1.98 -5.53 -3.55 SiO2 + Gibbsite 0.00 8.05 8.05 Al(OH)3 + H2(g) -35.46 -38.56 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar -7.52 -6.64 0.88 KAlSi3O8 + K-mica -3.52 9.45 12.97 KAl3Si3O10(OH)2 + Kaolinite -0.67 5.04 5.71 Al2Si2O5(OH)4 + O2(g) -12.37 -15.26 -2.89 O2 + Quartz -1.55 -5.53 -3.98 SiO2 + SiO2(a) -2.82 -5.53 -2.71 SiO2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 7. + +Using solution 1. PURE WATER +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 2.000e-06 moles of the following reaction have been added: + + Relative + Reactant moles + + K-feldspar 1.00000 + + Relative + Element moles + Al 1.00000 + K 1.00000 + O 8.00000 + Si 3.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Gibbsite 0.00 8.05 8.05 0.000e+00 1.636e-06 1.636e-06 +K-feldspar -6.05 -5.17 0.88 0.000e+00 0 0.000e+00 +K-mica -2.04 10.93 12.97 0.000e+00 0 0.000e+00 +Kaolinite -0.07 5.64 5.71 0.000e+00 0 0.000e+00 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 3.636e-07 3.636e-07 + K 2.000e-06 2.000e-06 + Si 6.000e-06 6.000e-06 + +----------------------------Description of solution---------------------------- + + pH = 8.174 Charge balance + pe = 9.607 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 0 + Density (g/cm³) = 0.99704 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 2.007e-06 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 3.091e-06 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -6.917e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 11 + Total H = 1.110124e+02 + Total O = 5.550623e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.515e-06 1.512e-06 -5.820 -5.820 -0.001 -4.14 + H+ 6.703e-09 6.692e-09 -8.174 -8.174 -0.001 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Al 3.636e-07 + Al(OH)4- 3.622e-07 3.616e-07 -6.441 -6.442 -0.001 (0) + Al(OH)3 1.284e-09 1.284e-09 -8.891 -8.891 0.000 (0) + Al(OH)2+ 5.842e-11 5.832e-11 -10.233 -10.234 -0.001 (0) + AlOH+2 5.013e-14 4.980e-14 -13.300 -13.303 -0.003 -27.87 + Al+3 3.406e-17 3.355e-17 -16.468 -16.474 -0.006 -42.52 +H(0) 3.874e-39 + H2 1.937e-39 1.937e-39 -38.713 -38.713 0.000 28.61 +K 2.000e-06 + K+ 2.000e-06 1.997e-06 -5.699 -5.700 -0.001 8.98 +O(0) 2.223e-15 + O2 1.111e-15 1.111e-15 -14.954 -14.954 0.000 30.40 +Si 6.000e-06 + H4SiO4 5.870e-06 5.870e-06 -5.231 -5.231 0.000 52.08 + H3SiO4- 1.296e-07 1.293e-07 -6.888 -6.888 -0.001 27.95 + H2SiO4-2 1.323e-12 1.315e-12 -11.878 -11.881 -0.003 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 + Chalcedony -1.68 -5.23 -3.55 SiO2 + Gibbsite 0.00 8.05 8.05 Al(OH)3 + H2(g) -35.61 -38.71 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar -6.05 -5.17 0.88 KAlSi3O8 + K-mica -2.04 10.93 12.97 KAl3Si3O10(OH)2 + Kaolinite -0.07 5.64 5.71 Al2Si2O5(OH)4 + O2(g) -12.06 -14.95 -2.89 O2 + Quartz -1.25 -5.23 -3.98 SiO2 + SiO2(a) -2.52 -5.23 -2.71 SiO2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 8. + +Using solution 1. PURE WATER +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 4.000e-06 moles of the following reaction have been added: + + Relative + Reactant moles + + K-feldspar 1.00000 + + Relative + Element moles + Al 1.00000 + K 1.00000 + O 8.00000 + Si 3.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Gibbsite -0.11 7.94 8.05 0.000e+00 0 0.000e+00 +K-feldspar -5.11 -4.24 0.88 0.000e+00 0 0.000e+00 +K-mica -1.33 11.64 12.97 0.000e+00 0 0.000e+00 +Kaolinite 0.00 5.71 5.71 0.000e+00 1.714e-06 1.714e-06 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 5.714e-07 5.714e-07 + K 4.000e-06 4.000e-06 + Si 8.571e-06 8.571e-06 + +----------------------------Description of solution---------------------------- + + pH = 8.480 Charge balance + pe = -2.767 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 0 + Density (g/cm³) = 0.99704 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 4.003e-06 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 5.714e-06 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -5.587e-17 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 12 + Total H = 1.110124e+02 + Total O = 5.550623e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 3.066e-06 3.059e-06 -5.513 -5.514 -0.001 -4.14 + H+ 3.316e-09 3.309e-09 -8.479 -8.480 -0.001 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Al 5.714e-07 + Al(OH)4- 5.704e-07 5.690e-07 -6.244 -6.245 -0.001 (0) + Al(OH)3 9.989e-10 9.989e-10 -9.000 -9.000 0.000 (0) + Al(OH)2+ 2.248e-11 2.243e-11 -10.648 -10.649 -0.001 (0) + AlOH+2 9.558e-15 9.469e-15 -14.020 -14.024 -0.004 -27.87 + Al+3 3.221e-18 3.154e-18 -17.492 -17.501 -0.009 -42.52 +H(0) 5.295e-15 + H2 2.648e-15 2.648e-15 -14.577 -14.577 0.000 28.61 +K 4.000e-06 + K+ 4.000e-06 3.991e-06 -5.398 -5.399 -0.001 8.98 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -63.226 -63.226 0.000 30.40 +Si 8.571e-06 + H4SiO4 8.205e-06 8.205e-06 -5.086 -5.086 0.000 52.08 + H3SiO4- 3.665e-07 3.657e-07 -6.436 -6.437 -0.001 27.95 + H2SiO4-2 7.589e-12 7.518e-12 -11.120 -11.124 -0.004 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -2.86 7.94 10.80 Al(OH)3 + Chalcedony -1.53 -5.09 -3.55 SiO2 + Gibbsite -0.11 7.94 8.05 Al(OH)3 + H2(g) -11.48 -14.58 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar -5.11 -4.24 0.88 KAlSi3O8 + K-mica -1.33 11.64 12.97 KAl3Si3O10(OH)2 + Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4 + O2(g) -60.33 -63.23 -2.89 O2 + Quartz -1.11 -5.09 -3.98 SiO2 + SiO2(a) -2.37 -5.09 -2.71 SiO2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 9. + +Using solution 1. PURE WATER +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 8.000e-06 moles of the following reaction have been added: + + Relative + Reactant moles + + K-feldspar 1.00000 + + Relative + Element moles + Al 1.00000 + K 1.00000 + O 8.00000 + Si 3.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Gibbsite -0.38 7.67 8.05 0.000e+00 0 0.000e+00 +K-feldspar -3.98 -3.10 0.88 0.000e+00 0 0.000e+00 +K-mica -0.73 12.24 12.97 0.000e+00 0 0.000e+00 +Kaolinite -0.00 5.71 5.71 0.000e+00 3.697e-06 3.697e-06 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 6.057e-07 6.057e-07 + K 8.000e-06 8.000e-06 + Si 1.661e-05 1.661e-05 + +----------------------------Description of solution---------------------------- + + pH = 8.775 Charge balance + pe = 8.985 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 1 + Density (g/cm³) = 0.99704 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 8.002e-06 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 9.817e-06 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -3.042e-17 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 13 + Total H = 1.110124e+02 + Total O = 5.550625e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 6.051e-06 6.031e-06 -5.218 -5.220 -0.001 -4.14 + H+ 1.684e-09 1.678e-09 -8.774 -8.775 -0.001 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Al 6.057e-07 + Al(OH)4- 6.052e-07 6.032e-07 -6.218 -6.220 -0.001 (0) + Al(OH)3 5.371e-10 5.371e-10 -9.270 -9.270 0.000 (0) + Al(OH)2+ 6.137e-12 6.117e-12 -11.212 -11.213 -0.001 (0) + AlOH+2 1.327e-15 1.310e-15 -14.877 -14.883 -0.006 -27.86 + Al+3 2.280e-19 2.213e-19 -18.642 -18.655 -0.013 -42.51 +H(0) 4.275e-39 + H2 2.137e-39 2.137e-39 -38.670 -38.670 0.000 28.61 +K 8.000e-06 + K+ 8.000e-06 7.974e-06 -5.097 -5.098 -0.001 8.98 +O(0) 1.825e-15 + O2 9.126e-16 9.126e-16 -15.040 -15.040 0.000 30.40 +Si 1.661e-05 + H4SiO4 1.526e-05 1.526e-05 -4.816 -4.816 0.000 52.08 + H3SiO4- 1.345e-06 1.341e-06 -5.871 -5.873 -0.001 27.95 + H2SiO4-2 5.507e-11 5.435e-11 -10.259 -10.265 -0.006 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -3.13 7.67 10.80 Al(OH)3 + Chalcedony -1.27 -4.82 -3.55 SiO2 + Gibbsite -0.38 7.67 8.05 Al(OH)3 + H2(g) -35.57 -38.67 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar -3.98 -3.10 0.88 KAlSi3O8 + K-mica -0.73 12.24 12.97 KAl3Si3O10(OH)2 + Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 + O2(g) -12.15 -15.04 -2.89 O2 + Quartz -0.84 -4.82 -3.98 SiO2 + SiO2(a) -2.10 -4.82 -2.71 SiO2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 10. + +Using solution 1. PURE WATER +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 1.600e-05 moles of the following reaction have been added: + + Relative + Reactant moles + + K-feldspar 1.00000 + + Relative + Element moles + Al 1.00000 + K 1.00000 + O 8.00000 + Si 3.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Gibbsite -0.64 7.41 8.05 0.000e+00 0 0.000e+00 +K-feldspar -2.89 -2.01 0.88 0.000e+00 0 0.000e+00 +K-mica -0.17 12.80 12.97 0.000e+00 0 0.000e+00 +Kaolinite -0.00 5.71 5.71 0.000e+00 7.703e-06 7.703e-06 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 5.936e-07 5.936e-07 + K 1.600e-05 1.600e-05 + Si 3.259e-05 3.259e-05 + +----------------------------Description of solution---------------------------- + + pH = 9.031 Charge balance + pe = -3.375 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 3 + Density (g/cm³) = 0.99705 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.600e-05 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.778e-05 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.355e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 13 + Total H = 1.110124e+02 + Total O = 5.550628e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.093e-05 1.088e-05 -4.961 -4.963 -0.002 -4.13 + H+ 9.347e-10 9.304e-10 -9.029 -9.031 -0.002 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Al 5.936e-07 + Al(OH)4- 5.933e-07 5.905e-07 -6.227 -6.229 -0.002 (0) + Al(OH)3 2.915e-10 2.915e-10 -9.535 -9.535 0.000 (0) + Al(OH)2+ 1.849e-12 1.841e-12 -11.733 -11.735 -0.002 (0) + AlOH+2 2.226e-16 2.185e-16 -15.652 -15.661 -0.008 -27.86 + Al+3 2.134e-20 2.046e-20 -19.671 -19.689 -0.018 -42.50 +H(0) 6.880e-15 + H2 3.440e-15 3.440e-15 -14.463 -14.463 0.000 28.61 +K 1.600e-05 + K+ 1.600e-05 1.593e-05 -4.796 -4.798 -0.002 8.98 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -63.453 -63.453 0.000 30.40 +Si 3.259e-05 + H4SiO4 2.812e-05 2.812e-05 -4.551 -4.551 0.000 52.08 + H3SiO4- 4.477e-06 4.456e-06 -5.349 -5.351 -0.002 27.95 + H2SiO4-2 3.319e-10 3.258e-10 -9.479 -9.487 -0.008 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -3.39 7.41 10.80 Al(OH)3 + Chalcedony -1.00 -4.55 -3.55 SiO2 + Gibbsite -0.64 7.41 8.05 Al(OH)3 + H2(g) -11.36 -14.46 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar -2.89 -2.01 0.88 KAlSi3O8 + K-mica -0.17 12.80 12.97 KAl3Si3O10(OH)2 + Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 + O2(g) -60.56 -63.45 -2.89 O2 + Quartz -0.57 -4.55 -3.98 SiO2 + SiO2(a) -1.84 -4.55 -2.71 SiO2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 11. + +Using solution 1. PURE WATER +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 3.200e-05 moles of the following reaction have been added: + + Relative + Reactant moles + + K-feldspar 1.00000 + + Relative + Element moles + Al 1.00000 + K 1.00000 + O 8.00000 + Si 3.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Gibbsite -0.93 7.12 8.05 0.000e+00 0 0.000e+00 +K-feldspar -2.14 -1.26 0.88 0.000e+00 0 0.000e+00 +K-mica -0.00 12.97 12.97 0.000e+00 1.014e-05 1.014e-05 +Kaolinite 0.00 5.71 5.71 0.000e+00 6.295e-07 6.295e-07 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 3.338e-07 3.338e-07 + K 2.186e-05 2.186e-05 + Si 6.433e-05 6.433e-05 + +----------------------------Description of solution---------------------------- + + pH = 9.071 Charge balance + pe = 8.470 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 3 + Density (g/cm³) = 0.99705 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 2.187e-05 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.287e-05 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = 9.271e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 13 + Total H = 1.110124e+02 + Total O = 5.550635e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.197e-05 1.191e-05 -4.922 -4.924 -0.002 -4.13 + H+ 8.545e-10 8.499e-10 -9.068 -9.071 -0.002 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Al 3.338e-07 + Al(OH)4- 3.336e-07 3.318e-07 -6.477 -6.479 -0.002 (0) + Al(OH)3 1.496e-10 1.496e-10 -9.825 -9.825 0.000 (0) + Al(OH)2+ 8.678e-13 8.630e-13 -12.062 -12.064 -0.002 (0) + AlOH+2 9.565e-17 9.359e-17 -16.019 -16.029 -0.009 -27.86 + Al+3 8.407e-21 8.007e-21 -20.075 -20.097 -0.021 -42.50 +H(0) 1.177e-38 + H2 5.884e-39 5.884e-39 -38.230 -38.230 0.000 28.61 +K 2.186e-05 + K+ 2.186e-05 2.175e-05 -4.660 -4.663 -0.002 8.98 +O(0) 2.408e-16 + O2 1.204e-16 1.204e-16 -15.919 -15.919 0.000 30.40 +Si 6.433e-05 + H4SiO4 5.478e-05 5.478e-05 -4.261 -4.261 0.000 52.08 + H3SiO4- 9.556e-06 9.504e-06 -5.020 -5.022 -0.002 27.95 + H2SiO4-2 7.774e-10 7.606e-10 -9.109 -9.119 -0.009 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -3.68 7.12 10.80 Al(OH)3 + Chalcedony -0.71 -4.26 -3.55 SiO2 + Gibbsite -0.93 7.12 8.05 Al(OH)3 + H2(g) -35.13 -38.23 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar -2.14 -1.26 0.88 KAlSi3O8 + K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 + Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4 + O2(g) -13.03 -15.92 -2.89 O2 + Quartz -0.28 -4.26 -3.98 SiO2 + SiO2(a) -1.55 -4.26 -2.71 SiO2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 12. + +Using solution 1. PURE WATER +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 6.400e-05 moles of the following reaction have been added: + + Relative + Reactant moles + + K-feldspar 1.00000 + + Relative + Element moles + Al 1.00000 + K 1.00000 + O 8.00000 + Si 3.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Gibbsite -1.35 6.70 8.05 0.000e+00 0 0.000e+00 +K-feldspar -1.30 -0.42 0.88 0.000e+00 0 0.000e+00 +K-mica -0.00 12.97 12.97 0.000e+00 2.127e-05 2.127e-05 +Kaolinite -0.29 5.41 5.71 0.000e+00 0 0.000e+00 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 1.804e-07 1.804e-07 + K 4.273e-05 4.273e-05 + Si 1.282e-04 1.282e-04 + +----------------------------Description of solution---------------------------- + + pH = 9.223 Charge balance + pe = 8.396 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 6 + Density (g/cm³) = 0.99705 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 4.273e-05 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 4.327e-05 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.541e-13 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 13 + Total H = 1.110124e+02 + Total O = 5.550647e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.704e-05 1.692e-05 -4.768 -4.772 -0.003 -4.13 + H+ 6.029e-10 5.984e-10 -9.220 -9.223 -0.003 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Al 1.804e-07 + Al(OH)4- 1.804e-07 1.790e-07 -6.744 -6.747 -0.003 (0) + Al(OH)3 5.684e-11 5.684e-11 -10.245 -10.245 0.000 (0) + Al(OH)2+ 2.326e-13 2.308e-13 -12.633 -12.637 -0.003 (0) + AlOH+2 1.816e-17 1.762e-17 -16.741 -16.754 -0.013 -27.85 + Al+3 1.136e-21 1.062e-21 -20.945 -20.974 -0.029 -42.48 +H(0) 8.192e-39 + H2 4.096e-39 4.096e-39 -38.388 -38.388 0.000 28.61 +K 4.273e-05 + K+ 4.273e-05 4.240e-05 -4.369 -4.373 -0.003 8.99 +O(0) 4.969e-16 + O2 2.485e-16 2.485e-16 -15.605 -15.605 0.000 30.40 +Si 1.282e-04 + H4SiO4 1.027e-04 1.027e-04 -3.989 -3.989 0.000 52.08 + H3SiO4- 2.550e-05 2.530e-05 -4.594 -4.597 -0.003 27.95 + H2SiO4-2 2.965e-09 2.877e-09 -8.528 -8.541 -0.013 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -4.10 6.70 10.80 Al(OH)3 + Chalcedony -0.44 -3.99 -3.55 SiO2 + Gibbsite -1.35 6.70 8.05 Al(OH)3 + H2(g) -35.29 -38.39 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar -1.30 -0.42 0.88 KAlSi3O8 + K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 + Kaolinite -0.29 5.41 5.71 Al2Si2O5(OH)4 + O2(g) -12.71 -15.60 -2.89 O2 + Quartz -0.01 -3.99 -3.98 SiO2 + SiO2(a) -1.28 -3.99 -2.71 SiO2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 13. + +Using solution 1. PURE WATER +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 1.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + K-feldspar 1.00000 + + Relative + Element moles + Al 1.00000 + K 1.00000 + O 8.00000 + Si 3.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Gibbsite -1.62 6.43 8.05 0.000e+00 0 0.000e+00 +K-feldspar -0.76 0.11 0.88 0.000e+00 0 0.000e+00 +K-mica 0.00 12.97 12.97 0.000e+00 3.329e-05 3.329e-05 +Kaolinite -0.48 5.23 5.71 0.000e+00 0 0.000e+00 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 1.175e-07 1.175e-07 + K 6.671e-05 6.671e-05 + Si 2.001e-04 2.001e-04 + +----------------------------Description of solution---------------------------- + + pH = 9.303 Charge balance + pe = -3.515 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 8 + Density (g/cm³) = 0.99706 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 6.671e-05 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 6.706e-05 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -3.030e-17 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 15 + Total H = 1.110124e+02 + Total O = 5.550662e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 2.052e-05 2.033e-05 -4.688 -4.692 -0.004 -4.13 + H+ 5.026e-10 4.979e-10 -9.299 -9.303 -0.004 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Al 1.175e-07 + Al(OH)4- 1.174e-07 1.163e-07 -6.930 -6.934 -0.004 (0) + Al(OH)3 3.073e-11 3.073e-11 -10.512 -10.512 0.000 (0) + Al(OH)2+ 1.049e-13 1.039e-13 -12.979 -12.984 -0.004 (0) + AlOH+2 6.853e-18 6.599e-18 -17.164 -17.181 -0.016 -27.84 + Al+3 3.599e-22 3.308e-22 -21.444 -21.480 -0.037 -42.47 +H(0) 3.759e-15 + H2 1.880e-15 1.880e-15 -14.726 -14.726 0.000 28.61 +K 6.671e-05 + K+ 6.671e-05 6.608e-05 -4.176 -4.180 -0.004 8.99 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -62.928 -62.928 0.000 30.40 +Si 2.001e-04 + H4SiO4 1.541e-04 1.541e-04 -3.812 -3.812 0.000 52.08 + H3SiO4- 4.606e-05 4.562e-05 -4.337 -4.341 -0.004 27.95 + H2SiO4-2 6.472e-09 6.232e-09 -8.189 -8.205 -0.016 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -4.37 6.43 10.80 Al(OH)3 + Chalcedony -0.26 -3.81 -3.55 SiO2 + Gibbsite -1.62 6.43 8.05 Al(OH)3 + H2(g) -11.62 -14.73 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar -0.76 0.11 0.88 KAlSi3O8 + K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 + Kaolinite -0.48 5.23 5.71 Al2Si2O5(OH)4 + O2(g) -60.04 -62.93 -2.89 O2 + Quartz 0.17 -3.81 -3.98 SiO2 + SiO2(a) -1.10 -3.81 -2.71 SiO2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 14. + +Using solution 1. PURE WATER +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 2.000e-04 moles of the following reaction have been added: + + Relative + Reactant moles + + K-feldspar 1.00000 + + Relative + Element moles + Al 1.00000 + K 1.00000 + O 8.00000 + Si 3.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Gibbsite -2.00 6.05 8.05 0.000e+00 0 0.000e+00 +K-feldspar -0.00 0.87 0.88 0.000e+00 9.093e-06 9.093e-06 +K-mica -0.00 12.97 12.97 0.000e+00 6.362e-05 6.362e-05 +Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 5.973e-08 5.973e-08 + K 1.273e-04 1.273e-04 + Si 3.819e-04 3.819e-04 + +----------------------------Description of solution---------------------------- + + pH = 9.388 Charge balance + pe = 8.438 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 14 + Density (g/cm³) = 0.99707 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.273e-04 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.275e-04 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = 6.359e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 14 + Total H = 1.110123e+02 + Total O = 5.550698e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 2.506e-05 2.474e-05 -4.601 -4.607 -0.006 -4.13 + H+ 4.144e-10 4.092e-10 -9.383 -9.388 -0.006 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Al 5.973e-08 + Al(OH)4- 5.972e-08 5.895e-08 -7.224 -7.230 -0.006 (0) + Al(OH)3 1.280e-11 1.280e-11 -10.893 -10.893 0.000 (0) + Al(OH)2+ 3.600e-14 3.554e-14 -13.444 -13.449 -0.006 (0) + AlOH+2 1.954e-18 1.855e-18 -17.709 -17.732 -0.023 -27.83 + Al+3 8.576e-23 7.641e-23 -22.067 -22.117 -0.050 -42.44 +H(0) 3.149e-39 + H2 1.575e-39 1.575e-39 -38.803 -38.803 0.000 28.61 +K 1.273e-04 + K+ 1.273e-04 1.256e-04 -3.895 -3.901 -0.006 8.99 +O(0) 3.362e-15 + O2 1.681e-15 1.681e-15 -14.774 -14.774 0.000 30.40 +Si 3.819e-04 + H4SiO4 2.797e-04 2.797e-04 -3.553 -3.553 0.000 52.08 + H3SiO4- 1.021e-04 1.008e-04 -3.991 -3.996 -0.006 27.95 + H2SiO4-2 1.765e-08 1.676e-08 -7.753 -7.776 -0.023 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3 + Chalcedony -0.00 -3.55 -3.55 SiO2 + Gibbsite -2.00 6.05 8.05 Al(OH)3 + H2(g) -35.70 -38.80 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar -0.00 0.87 0.88 KAlSi3O8 + K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 + Kaolinite -0.72 4.99 5.71 Al2Si2O5(OH)4 + O2(g) -11.88 -14.77 -2.89 O2 + Quartz 0.43 -3.55 -3.98 SiO2 + SiO2(a) -0.84 -3.55 -2.71 SiO2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 9. +------------------------------------ + + TITLE Simulation 6C.--kinetic calculation + SOLUTION 1 + units mol/kgw + Al 1.e-13 + K 1.e-13 + Si 3.e-13 + EQUILIBRIUM_PHASES 1 + Gibbsite 0.0 0.0 + Kaolinite 0.0 0.0 + K-mica 0.0 0.0 + KINETICS 1 + K-feldspar + parms 1.36e-11 + m0 2.16 + m 1.94 + step_divide 1e-6 + steps 1e2 1e3 1e4 1e5 1e6 1e7 1e8 + INCREMENTAL_REACTIONS true + RATES + K-feldspar + start + 10 REM store the initial amount of K-feldspar + 20 IF EXISTS(1) = 0 THEN PUT(M, 1) + 30 REM calculate moles of reaction + 40 SR_kfld = SR("K-feldspar") + 50 moles = PARM(1) * (M/M0)^0.67 * (1 - SR_kfld) * TIME + 60 REM The following is for printout of phase transitions + 80 REM Start Gibbsite + 90 if ABS(SI("Gibbsite")) > 1e-3 THEN GOTO 150 + 100 i = 2 + 110 GOSUB 1500 + 150 REM Start Gibbsite -> Kaolinite + 160 if ABS(SI("Kaolinite")) > 1e-3 THEN GOTO 200 + 170 i = 3 + 180 GOSUB 1500 + 200 REM End Gibbsite -> Kaolinite + 210 if ABS(SI("Kaolinite")) > 1e-3 OR EQUI("Gibbsite") > 0 THEN GOTO 250 + 220 i = 4 + 230 GOSUB 1500 + 250 REM Start Kaolinite -> K-mica + 260 if ABS(SI("K-mica")) > 1e-3 THEN GOTO 300 + 270 i = 5 + 280 GOSUB 1500 + 300 REM End Kaolinite -> K-mica + 310 if ABS(SI("K-mica")) > 1e-3 OR EQUI("Kaolinite") > 0 THEN GOTO 350 + 320 i = 6 + 330 GOSUB 1500 + 350 REM Start K-mica -> K-feldspar + 360 if ABS(SI("K-feldspar")) > 1e-3 THEN GOTO 1000 + 370 i = 7 + 380 GOSUB 1500 + 1000 SAVE moles + 1010 END + 1500 REM subroutine to store data + 1510 if GET(i) >= M THEN RETURN + 1520 PUT(M, i) + 1530 PUT(TOTAL_TIME, i, 1) + 1540 PUT(LA("K+")-LA("H+"), i, 2) + 1550 PUT(LA("H4SiO4"), i, 3) + 1560 RETURN + end + USER_PRINT + 10 DATA "A: Gibbsite ", "B: Gibbsite -> Kaolinite ", "C: Gibbsite -> Kaolinite ", "D: Kaolinite -> K-mica ", "E: Kaolinite -> K-mica ", "F: K-mica -> K-feldspar" + 20 PRINT " Transition Time K-feldspar LA(K/H) LA(H4SiO4)" + 30 PRINT " transfer" + 40 PRINT " (umoles)" + 50 FOR i = 2 TO 7 + 60 READ s$ + 70 IF EXISTS(i) THEN PRINT s$, GET(i,1), (GET(1) - GET(i))*1e6, GET(i,2), GET(i,3) + 80 NEXT i + SELECTED_OUTPUT + file ex6C.sel + reset false + USER_PUNCH + headings pH+log[K] log[H4SiO4] + 10 PUNCH LA("K+")-LA("H+") LA("H4SiO4") + USER_GRAPH + -headings 6C--Kinetics + 10 PLOT_XY LA("H4SiO4"),(LA("K+")-LA("H+")), color = Blue, line_w = 2, symbol = None + END +----- +TITLE +----- + + Simulation 6C.--kinetic calculation + +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. + +----------------------------------User print----------------------------------- + + Transition Time K-feldspar LA(K/H) LA(H4SiO4) + transfer + (umoles) + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 1.000e-13 1.000e-13 + K 1.000e-13 1.000e-13 + Si 3.000e-13 3.000e-13 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 0 + Density (g/cm³) = 0.99704 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.006e-07 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.217e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60 + Iterations = 2 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.013e-07 1.012e-07 -6.995 -6.995 -0.000 -4.14 + H+ 1.000e-07 1.000e-07 -7.000 -7.000 -0.000 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Al 1.000e-13 + Al(OH)4- 9.178e-14 9.175e-14 -13.037 -13.037 -0.000 (0) + Al(OH)3 4.868e-15 4.868e-15 -14.313 -14.313 0.000 (0) + Al(OH)2+ 3.305e-15 3.304e-15 -14.481 -14.481 -0.000 (0) + AlOH+2 4.222e-17 4.215e-17 -16.375 -16.375 -0.001 -27.87 + Al+3 4.258e-19 4.244e-19 -18.371 -18.372 -0.001 -42.53 +H(0) 1.416e-25 + H2 7.079e-26 7.079e-26 -25.150 -25.150 0.000 28.61 +K 1.000e-13 + K+ 1.000e-13 9.996e-14 -13.000 -13.000 -0.000 8.98 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 30.40 +Si 3.000e-13 + H4SiO4 2.996e-13 2.996e-13 -12.524 -12.524 0.000 52.08 + H3SiO4- 4.419e-16 4.417e-16 -15.355 -15.355 -0.000 27.94 + H2SiO4-2 3.009e-22 3.005e-22 -21.522 -21.522 -0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -8.17 2.63 10.80 Al(OH)3 + Chalcedony -8.97 -12.52 -3.55 SiO2 + Gibbsite -5.42 2.63 8.05 Al(OH)3 + H2(g) -22.05 -25.15 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar -41.82 -40.94 0.88 KAlSi3O8 + K-mica -48.66 -35.69 12.97 KAl3Si3O10(OH)2 + Kaolinite -25.50 -19.79 5.71 Al2Si2O5(OH)4 + O2(g) -39.19 -42.08 -2.89 O2 + Quartz -8.54 -12.52 -3.98 SiO2 + SiO2(a) -9.81 -12.52 -2.71 SiO2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. +Using pure phase assemblage 1. +Using kinetics 1. + +Kinetics 1. + + Time step: 100 seconds (Incremented time: 100 seconds) + + Rate name Delta Moles Total Moles Reactant Coefficient + + K-feldspar -1.266e-09 1.940e+00 K-feldspar 1 + +----------------------------------User print----------------------------------- + + Transition Time K-feldspar LA(K/H) LA(H4SiO4) + transfer + (umoles) + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Gibbsite -1.32 6.73 8.05 0.000e+00 0 0.000e+00 +K-mica -19.94 -6.97 12.97 0.000e+00 0 0.000e+00 +Kaolinite -9.09 -3.38 5.71 0.000e+00 0 0.000e+00 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 1.266e-09 1.266e-09 + K 1.266e-09 1.266e-09 + Si 3.797e-09 3.797e-09 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 11.365 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 0 + Density (g/cm³) = 0.99704 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.019e-07 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 6.279e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60 + Iterations = 38 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.013e-07 1.013e-07 -6.994 -6.994 -0.000 -4.14 + H+ 9.997e-08 9.993e-08 -7.000 -7.000 -0.000 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Al 1.266e-09 + Al(OH)4- 1.162e-09 1.161e-09 -8.935 -8.935 -0.000 (0) + Al(OH)3 6.157e-11 6.157e-11 -10.211 -10.211 0.000 (0) + Al(OH)2+ 4.178e-11 4.176e-11 -10.379 -10.379 -0.000 (0) + AlOH+2 5.332e-13 5.324e-13 -12.273 -12.274 -0.001 -27.87 + Al+3 5.375e-15 5.357e-15 -14.270 -14.271 -0.001 -42.53 +H(0) 2.637e-40 + H2 1.318e-40 1.318e-40 -39.880 -39.880 0.000 28.61 +K 1.266e-09 + K+ 1.266e-09 1.265e-09 -8.898 -8.898 -0.000 8.98 +O(0) 4.797e-13 + O2 2.398e-13 2.398e-13 -12.620 -12.620 0.000 30.40 +Si 3.797e-09 + H4SiO4 3.791e-09 3.791e-09 -8.421 -8.421 0.000 52.08 + H3SiO4- 5.596e-12 5.594e-12 -11.252 -11.252 -0.000 27.94 + H2SiO4-2 3.814e-18 3.808e-18 -17.419 -17.419 -0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -4.07 6.73 10.80 Al(OH)3 + Chalcedony -4.87 -8.42 -3.55 SiO2 + Gibbsite -1.32 6.73 8.05 Al(OH)3 + H2(g) -36.78 -39.88 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar -21.31 -20.43 0.88 KAlSi3O8 + K-mica -19.94 -6.97 12.97 KAl3Si3O10(OH)2 + Kaolinite -9.09 -3.38 5.71 Al2Si2O5(OH)4 + O2(g) -9.73 -12.62 -2.89 O2 + Quartz -4.44 -8.42 -3.98 SiO2 + SiO2(a) -5.71 -8.42 -2.71 SiO2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 2. + +Using solution 1. +Using pure phase assemblage 1. +Using kinetics 1. + +Kinetics 1. + + Time step: 1000 seconds (Incremented time: 1100 seconds) + + Rate name Delta Moles Total Moles Reactant Coefficient + + K-feldspar -1.266e-08 1.940e+00 K-feldspar 1 + +----------------------------------User print----------------------------------- + + Transition Time K-feldspar LA(K/H) LA(H4SiO4) + transfer + (umoles) + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Gibbsite -0.28 7.77 8.05 0.000e+00 0 0.000e+00 +K-mica -12.66 0.31 12.97 0.000e+00 0 0.000e+00 +Kaolinite -4.93 0.78 5.71 0.000e+00 0 0.000e+00 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 1.392e-08 1.392e-08 + K 1.392e-08 1.392e-08 + Si 4.176e-08 4.176e-08 + +----------------------------Description of solution---------------------------- + + pH = 7.003 Charge balance + pe = 11.361 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 0 + Density (g/cm³) = 0.99704 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.143e-07 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 5.690e-08 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.53 + Iterations = 9 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.020e-07 1.020e-07 -6.991 -6.991 -0.000 -4.14 + H+ 9.928e-08 9.924e-08 -7.003 -7.003 -0.000 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Al 1.392e-08 + Al(OH)4- 1.279e-08 1.278e-08 -7.893 -7.893 -0.000 (0) + Al(OH)3 6.731e-10 6.731e-10 -9.172 -9.172 0.000 (0) + Al(OH)2+ 4.535e-10 4.534e-10 -9.343 -9.344 -0.000 (0) + AlOH+2 5.750e-12 5.741e-12 -11.240 -11.241 -0.001 -27.87 + Al+3 5.756e-14 5.735e-14 -13.240 -13.241 -0.002 -42.53 +H(0) 2.644e-40 + H2 1.322e-40 1.322e-40 -39.879 -39.879 0.000 28.61 +K 1.392e-08 + K+ 1.392e-08 1.392e-08 -7.856 -7.856 -0.000 8.98 +O(0) 4.770e-13 + O2 2.385e-13 2.385e-13 -12.623 -12.623 0.000 30.40 +Si 4.176e-08 + H4SiO4 4.170e-08 4.170e-08 -7.380 -7.380 0.000 52.08 + H3SiO4- 6.198e-11 6.196e-11 -10.208 -10.208 -0.000 27.94 + H2SiO4-2 4.254e-17 4.247e-17 -16.371 -16.372 -0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -3.03 7.77 10.80 Al(OH)3 + Chalcedony -3.83 -7.38 -3.55 SiO2 + Gibbsite -0.28 7.77 8.05 Al(OH)3 + H2(g) -36.78 -39.88 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar -16.10 -15.22 0.88 KAlSi3O8 + K-mica -12.66 0.31 12.97 KAl3Si3O10(OH)2 + Kaolinite -4.93 0.78 5.71 Al2Si2O5(OH)4 + O2(g) -9.73 -12.62 -2.89 O2 + Quartz -3.40 -7.38 -3.98 SiO2 + SiO2(a) -4.67 -7.38 -2.71 SiO2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 3. + +Using solution 1. +Using pure phase assemblage 1. +Using kinetics 1. + +Kinetics 1. + + Time step: 10000 seconds (Incremented time: 11100 seconds) + + Rate name Delta Moles Total Moles Reactant Coefficient + + K-feldspar -1.266e-07 1.940e+00 K-feldspar 1 + +----------------------------------User print----------------------------------- + + Transition Time K-feldspar LA(K/H) LA(H4SiO4) + transfer + (umoles) +A: Gibbsite 1100 1.4048e-01 3.5642e-01 -6.3763e+00 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Gibbsite -0.00 8.05 8.05 0.000e+00 9.946e-08 9.946e-08 +K-mica -7.60 5.37 12.97 0.000e+00 0 0.000e+00 +Kaolinite -2.36 3.35 5.71 0.000e+00 0 0.000e+00 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 4.101e-08 4.101e-08 + K 1.405e-07 1.405e-07 + Si 4.214e-07 4.214e-07 + +----------------------------Description of solution---------------------------- + + pH = 7.209 Charge balance + pe = 11.154 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 0 + Density (g/cm³) = 0.99704 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 2.035e-07 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.647e-07 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.30 + Iterations = 10 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.639e-07 1.638e-07 -6.785 -6.786 -0.000 -4.14 + H+ 6.183e-08 6.180e-08 -7.209 -7.209 -0.000 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Al 4.101e-08 + Al(OH)4- 3.919e-08 3.916e-08 -7.407 -7.407 -0.000 (0) + Al(OH)3 1.284e-09 1.284e-09 -8.891 -8.891 0.000 (0) + Al(OH)2+ 5.388e-10 5.386e-10 -9.269 -9.269 -0.000 (0) + AlOH+2 4.255e-12 4.246e-12 -11.371 -11.372 -0.001 -27.87 + Al+3 2.654e-14 2.642e-14 -13.576 -13.578 -0.002 -42.53 +H(0) 2.658e-40 + H2 1.329e-40 1.329e-40 -39.876 -39.876 0.000 28.61 +K 1.405e-07 + K+ 1.405e-07 1.404e-07 -6.852 -6.853 -0.000 8.98 +O(0) 4.721e-13 + O2 2.360e-13 2.360e-13 -12.627 -12.627 0.000 30.40 +Si 4.214e-07 + H4SiO4 4.204e-07 4.204e-07 -6.376 -6.376 0.000 52.08 + H3SiO4- 1.004e-09 1.003e-09 -8.998 -8.999 -0.000 27.94 + H2SiO4-2 1.107e-15 1.104e-15 -14.956 -14.957 -0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 + Chalcedony -2.82 -6.38 -3.55 SiO2 + Gibbsite -0.00 8.05 8.05 Al(OH)3 + H2(g) -36.78 -39.88 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar -11.60 -10.72 0.88 KAlSi3O8 + K-mica -7.60 5.37 12.97 KAl3Si3O10(OH)2 + Kaolinite -2.36 3.35 5.71 Al2Si2O5(OH)4 + O2(g) -9.73 -12.63 -2.89 O2 + Quartz -2.40 -6.38 -3.98 SiO2 + SiO2(a) -3.66 -6.38 -2.71 SiO2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 4. + +Using solution 1. +Using pure phase assemblage 1. +Using kinetics 1. + +Kinetics 1. + + Time step: 100000 seconds (Incremented time: 111100 seconds) + + Rate name Delta Moles Total Moles Reactant Coefficient + + K-feldspar -1.266e-06 1.940e+00 K-feldspar 1 + +----------------------------------User print----------------------------------- + + Transition Time K-feldspar LA(K/H) LA(H4SiO4) + transfer + (umoles) +A: Gibbsite 1100 1.4048e-01 3.5642e-01 -6.3763e+00 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Gibbsite -0.00 8.05 8.05 9.946e-08 1.144e-06 1.045e-06 +K-mica -2.79 10.18 12.97 0.000e+00 0 0.000e+00 +Kaolinite -0.37 5.33 5.71 0.000e+00 0 0.000e+00 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 2.620e-07 2.620e-07 + K 1.406e-06 1.406e-06 + Si 4.218e-06 4.218e-06 + +----------------------------Description of solution---------------------------- + + pH = 8.032 Charge balance + pe = 10.324 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 0 + Density (g/cm³) = 0.99704 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.416e-06 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.193e-06 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.04 + Iterations = 67 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.090e-06 1.089e-06 -5.963 -5.963 -0.001 -4.14 + H+ 9.311e-09 9.298e-09 -8.031 -8.032 -0.001 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Al 2.620e-07 + Al(OH)4- 2.606e-07 2.603e-07 -6.584 -6.585 -0.001 (0) + Al(OH)3 1.284e-09 1.284e-09 -8.891 -8.891 0.000 (0) + Al(OH)2+ 8.115e-11 8.104e-11 -10.091 -10.091 -0.001 (0) + AlOH+2 9.668e-14 9.614e-14 -13.015 -13.017 -0.002 -27.87 + Al+3 9.113e-17 8.999e-17 -16.040 -16.046 -0.005 -42.52 +H(0) 2.757e-40 + H2 1.378e-40 1.378e-40 -39.861 -39.861 0.000 28.61 +K 1.406e-06 + K+ 1.406e-06 1.404e-06 -5.852 -5.853 -0.001 8.98 +O(0) 4.388e-13 + O2 2.194e-13 2.194e-13 -12.659 -12.659 0.000 30.40 +Si 4.218e-06 + H4SiO4 4.152e-06 4.152e-06 -5.382 -5.382 0.000 52.08 + H3SiO4- 6.594e-08 6.584e-08 -7.181 -7.181 -0.001 27.94 + H2SiO4-2 4.844e-13 4.817e-13 -12.315 -12.317 -0.002 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 + Chalcedony -1.83 -5.38 -3.55 SiO2 + Gibbsite -0.00 8.05 8.05 Al(OH)3 + H2(g) -36.76 -39.86 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar -6.79 -5.92 0.88 KAlSi3O8 + K-mica -2.79 10.18 12.97 KAl3Si3O10(OH)2 + Kaolinite -0.37 5.33 5.71 Al2Si2O5(OH)4 + O2(g) -9.77 -12.66 -2.89 O2 + Quartz -1.40 -5.38 -3.98 SiO2 + SiO2(a) -2.67 -5.38 -2.71 SiO2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 5. + +Using solution 1. +Using pure phase assemblage 1. +Using kinetics 1. + +Kinetics 1. + + Time step: 1e+06 seconds (Incremented time: 1.1111e+06 seconds) + + Rate name Delta Moles Total Moles Reactant Coefficient + + K-feldspar -1.265e-05 1.940e+00 K-feldspar 1 + +----------------------------------User print----------------------------------- + + Transition Time K-feldspar LA(K/H) LA(H4SiO4) + transfer + (umoles) +A: Gibbsite 1100 1.4048e-01 3.5642e-01 -6.3763e+00 +B: Gibbsite -> Kaolinite 1.7434e+05 2.2064e+00 2.5575e+00 -5.1950e+00 +C: Gibbsite -> Kaolinite 2.3929e+05 3.0284e+00 2.8317e+00 -5.1945e+00 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Gibbsite -0.59 7.45 8.05 1.144e-06 0 -1.144e-06 +K-mica -0.28 12.69 12.97 0.000e+00 0 0.000e+00 +Kaolinite -0.00 5.71 5.71 0.000e+00 6.730e-06 6.730e-06 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 5.993e-07 5.993e-07 + K 1.406e-05 1.406e-05 + Si 2.872e-05 2.872e-05 + +----------------------------Description of solution---------------------------- + + pH = 8.987 Charge balance + pe = 9.376 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 2 + Density (g/cm³) = 0.99705 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.406e-05 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.586e-05 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 468 + Total H = 1.110124e+02 + Total O = 5.550627e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 9.856e-06 9.813e-06 -5.006 -5.008 -0.002 -4.13 + H+ 1.036e-09 1.031e-09 -8.985 -8.987 -0.002 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Al 5.993e-07 + Al(OH)4- 5.990e-07 5.964e-07 -6.223 -6.224 -0.002 (0) + Al(OH)3 3.264e-10 3.264e-10 -9.486 -9.486 0.000 (0) + Al(OH)2+ 2.295e-12 2.285e-12 -11.639 -11.641 -0.002 (0) + AlOH+2 3.060e-16 3.007e-16 -15.514 -15.522 -0.008 -27.86 + Al+3 3.247e-20 3.122e-20 -19.489 -19.506 -0.017 -42.50 +H(0) 2.665e-40 + H2 1.333e-40 1.333e-40 -39.875 -39.875 0.000 28.61 +K 1.406e-05 + K+ 1.406e-05 1.400e-05 -4.852 -4.854 -0.002 8.98 +O(0) 4.695e-13 + O2 2.348e-13 2.348e-13 -12.629 -12.629 0.000 30.40 +Si 2.872e-05 + H4SiO4 2.511e-05 2.511e-05 -4.600 -4.600 0.000 52.08 + H3SiO4- 3.606e-06 3.590e-06 -5.443 -5.445 -0.002 27.95 + H2SiO4-2 2.409e-10 2.368e-10 -9.618 -9.626 -0.008 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -3.35 7.45 10.80 Al(OH)3 + Chalcedony -1.05 -4.60 -3.55 SiO2 + Gibbsite -0.59 7.45 8.05 Al(OH)3 + H2(g) -36.77 -39.88 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar -3.09 -2.21 0.88 KAlSi3O8 + K-mica -0.28 12.69 12.97 KAl3Si3O10(OH)2 + Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 + O2(g) -9.74 -12.63 -2.89 O2 + Quartz -0.62 -4.60 -3.98 SiO2 + SiO2(a) -1.89 -4.60 -2.71 SiO2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 6. + +Using solution 1. +Using pure phase assemblage 1. +Using kinetics 1. + +Kinetics 1. + + Time step: 1e+07 seconds (Incremented time: 1.11111e+07 seconds) + + Rate name Delta Moles Total Moles Reactant Coefficient + + K-feldspar -1.126e-04 1.940e+00 K-feldspar 1 + +----------------------------------User print----------------------------------- + + Transition Time K-feldspar LA(K/H) LA(H4SiO4) + transfer + (umoles) +A: Gibbsite 1100 1.4048e-01 3.5642e-01 -6.3763e+00 +B: Gibbsite -> Kaolinite 1.7434e+05 2.2064e+00 2.5575e+00 -5.1950e+00 +C: Gibbsite -> Kaolinite 2.3929e+05 3.0284e+00 2.8317e+00 -5.1945e+00 +D: Kaolinite -> K-mica 1.5967e+06 2.0194e+01 4.4080e+00 -4.4630e+00 +E: Kaolinite -> K-mica 2.6017e+06 3.2848e+01 4.4087e+00 -4.2499e+00 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Gibbsite -1.76 6.29 8.05 0.000e+00 0 0.000e+00 +K-mica -0.00 12.97 12.97 0.000e+00 4.218e-05 4.218e-05 +Kaolinite -0.57 5.14 5.71 6.730e-06 0 -6.730e-06 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 9.244e-08 9.244e-08 + K 8.445e-05 8.445e-05 + Si 2.534e-04 2.533e-04 + +----------------------------Description of solution---------------------------- + + pH = 9.338 Charge balance + pe = 8.994 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 10 + Density (g/cm³) = 0.99706 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 8.446e-05 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 8.473e-05 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.219e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 3072 + Total H = 1.110123e+02 + Total O = 5.550672e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 2.227e-05 2.204e-05 -4.652 -4.657 -0.005 -4.13 + H+ 4.641e-10 4.593e-10 -9.333 -9.338 -0.005 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Al 9.244e-08 + Al(OH)4- 9.242e-08 9.144e-08 -7.034 -7.039 -0.005 (0) + Al(OH)3 2.228e-11 2.228e-11 -10.652 -10.652 0.000 (0) + Al(OH)2+ 7.020e-14 6.946e-14 -13.154 -13.158 -0.005 (0) + AlOH+2 4.247e-18 4.070e-18 -17.372 -17.390 -0.018 -27.84 + Al+3 2.069e-22 1.882e-22 -21.684 -21.725 -0.041 -42.46 +H(0) 3.066e-40 + H2 1.533e-40 1.533e-40 -39.814 -39.814 0.000 28.61 +K 8.445e-05 + K+ 8.445e-05 8.355e-05 -4.073 -4.078 -0.005 8.99 +O(0) 3.547e-13 + O2 1.774e-13 1.774e-13 -12.751 -12.751 0.000 30.40 +Si 2.534e-04 + H4SiO4 1.913e-04 1.913e-04 -3.718 -3.718 0.000 52.08 + H3SiO4- 6.207e-05 6.141e-05 -4.207 -4.212 -0.005 27.95 + H2SiO4-2 9.490e-09 9.095e-09 -8.023 -8.041 -0.018 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -4.51 6.29 10.80 Al(OH)3 + Chalcedony -0.17 -3.72 -3.55 SiO2 + Gibbsite -1.76 6.29 8.05 Al(OH)3 + H2(g) -36.71 -39.81 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar -0.48 0.39 0.88 KAlSi3O8 + K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 + Kaolinite -0.57 5.14 5.71 Al2Si2O5(OH)4 + O2(g) -9.86 -12.75 -2.89 O2 + Quartz 0.26 -3.72 -3.98 SiO2 + SiO2(a) -1.01 -3.72 -2.71 SiO2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 7. + +Using solution 1. +Using pure phase assemblage 1. +Using kinetics 1. + +Kinetics 1. + + Time step: 1e+08 seconds (Incremented time: 1.11111e+08 seconds) + + Rate name Delta Moles Total Moles Reactant Coefficient + + K-feldspar -6.428e-05 1.940e+00 K-feldspar 1 + +----------------------------------User print----------------------------------- + + Transition Time K-feldspar LA(K/H) LA(H4SiO4) + transfer + (umoles) +A: Gibbsite 1100 1.4048e-01 3.5642e-01 -6.3763e+00 +B: Gibbsite -> Kaolinite 1.7434e+05 2.2064e+00 2.5575e+00 -5.1950e+00 +C: Gibbsite -> Kaolinite 2.3929e+05 3.0284e+00 2.8317e+00 -5.1945e+00 +D: Kaolinite -> K-mica 1.5967e+06 2.0194e+01 4.4080e+00 -4.4630e+00 +E: Kaolinite -> K-mica 2.6017e+06 3.2848e+01 4.4087e+00 -4.2499e+00 +F: K-mica -> K-feldspar 4.7638e+07 1.9074e+02 5.4868e+00 -3.5536e+00 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Gibbsite -2.00 6.05 8.05 0.000e+00 0 0.000e+00 +K-mica -0.00 12.97 12.97 4.218e-05 6.362e-05 2.144e-05 +Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 5.973e-08 5.973e-08 + K 1.273e-04 1.273e-04 + Si 3.819e-04 3.819e-04 + +----------------------------Description of solution---------------------------- + + pH = 9.388 Charge balance + pe = 8.949 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 14 + Density (g/cm³) = 0.99707 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.273e-04 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.275e-04 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.220e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 1790 + Total H = 1.110123e+02 + Total O = 5.550698e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 2.506e-05 2.474e-05 -4.601 -4.607 -0.006 -4.13 + H+ 4.144e-10 4.091e-10 -9.383 -9.388 -0.006 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Al 5.973e-08 + Al(OH)4- 5.972e-08 5.895e-08 -7.224 -7.230 -0.006 (0) + Al(OH)3 1.280e-11 1.280e-11 -10.893 -10.893 0.000 (0) + Al(OH)2+ 3.600e-14 3.553e-14 -13.444 -13.449 -0.006 (0) + AlOH+2 1.954e-18 1.855e-18 -17.709 -17.732 -0.023 -27.83 + Al+3 8.576e-23 7.641e-23 -22.067 -22.117 -0.050 -42.44 +H(0) 2.993e-40 + H2 1.496e-40 1.496e-40 -39.825 -39.825 0.000 28.61 +K 1.273e-04 + K+ 1.273e-04 1.256e-04 -3.895 -3.901 -0.006 8.99 +O(0) 3.723e-13 + O2 1.862e-13 1.862e-13 -12.730 -12.730 0.000 30.40 +Si 3.819e-04 + H4SiO4 2.797e-04 2.797e-04 -3.553 -3.553 0.000 52.08 + H3SiO4- 1.021e-04 1.008e-04 -3.991 -3.996 -0.006 27.95 + H2SiO4-2 1.765e-08 1.676e-08 -7.753 -7.776 -0.023 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3 + Chalcedony -0.00 -3.55 -3.55 SiO2 + Gibbsite -2.00 6.05 8.05 Al(OH)3 + H2(g) -36.72 -39.82 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar -0.00 0.87 0.88 KAlSi3O8 + K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 + Kaolinite -0.72 4.99 5.71 Al2Si2O5(OH)4 + O2(g) -9.84 -12.73 -2.89 O2 + Quartz 0.43 -3.55 -3.98 SiO2 + SiO2(a) -0.84 -3.55 -2.71 SiO2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 10. +------------------------------------- + + PRINT + user_print false + PHASES + K_H + KH = K+ - H+ + no_check + USER_GRAPH + -initial_solutions true + 10 PLOT_XY LA("H4SiO4"), SI("K_H"), color = Black, symbol = None + SOLUTION 1 + pH 11 + K 1 K_H 8 + Al 1 Gibbsite + Si 1 K-mica + SOLUTION 2 + pH 7 + K 1 K-mica + Al 1 Gibbsite + Si 1 Kaolinite + SOLUTION 3 + pH 7 + K 1 K-mica + Al 1 K-feldspar + Si 1 Kaolinite + SOLUTION 4 + pH 7 + K 1 K_H -1 + Al 1 Kaolinite + Si 1 K-feldspar + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 2.515e-04 2.515e-04 Equilibrium with Gibbsite + K 1.039e-03 1.039e-03 Equilibrium with K_H + Si 6.661e-06 6.661e-06 Equilibrium with K-mica + +----------------------------Description of solution---------------------------- + + pH = 11.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 280 + Density (g/cm³) = 0.99712 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.175e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.064e-03 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.704e-04 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -11.51 + Iterations = 5 + Total H = 1.110145e+02 + Total O = 5.550830e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.052e-03 1.012e-03 -2.978 -2.995 -0.017 -4.10 + H+ 1.037e-11 1.000e-11 -10.984 -11.000 -0.016 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Al 2.515e-04 + Al(OH)4- 2.515e-04 2.420e-04 -3.600 -3.616 -0.017 (0) + Al(OH)3 1.284e-09 1.284e-09 -8.892 -8.891 0.000 (0) + Al(OH)2+ 9.053e-14 8.715e-14 -13.043 -13.060 -0.016 (0) + AlOH+2 1.294e-19 1.112e-19 -18.888 -18.954 -0.066 -27.75 + Al+3 1.556e-25 1.120e-25 -24.808 -24.951 -0.143 -42.27 +H(0) 1.416e-33 + H2 7.078e-34 7.079e-34 -33.150 -33.150 0.000 28.61 +K 1.039e-03 + K+ 1.039e-03 1.000e-03 -2.983 -3.000 -0.017 9.01 +O(0) 1.663e-26 + O2 8.315e-27 8.317e-27 -26.080 -26.080 0.000 30.40 +Si 6.661e-06 + H3SiO4- 6.208e-06 5.974e-06 -5.207 -5.224 -0.017 27.98 + H4SiO4 4.050e-07 4.051e-07 -6.393 -6.392 0.000 52.08 + H2SiO4-2 4.730e-08 4.064e-08 -7.325 -7.391 -0.066 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 + Chalcedony -2.84 -6.39 -3.55 SiO2 + Gibbsite -0.00 8.05 8.05 Al(OH)3 + H2(g) -30.05 -33.15 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar -4.00 -3.13 0.88 KAlSi3O8 + K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 + K_H 8.00 8.00 0.00 KH + Kaolinite -2.39 3.31 5.71 Al2Si2O5(OH)4 + O2(g) -23.19 -26.08 -2.89 O2 + Quartz -2.41 -6.39 -3.98 SiO2 + SiO2(a) -3.68 -6.39 -2.71 SiO2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 2. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 2.741e-08 2.741e-08 Equilibrium with Gibbsite + K 2.666e-03 2.666e-03 Equilibrium with K-mica + Si 6.390e-06 6.390e-06 Equilibrium with Kaolinite + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 189 + Density (g/cm³) = 0.99712 + Volume (L) = 1.00299 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.333e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.178e-07 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.666e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 99.99 + Iterations = 7 + Total H = 1.110125e+02 + Total O = 5.550624e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.055e-07 1.012e-07 -6.977 -6.995 -0.018 -4.10 + H+ 1.039e-07 1.000e-07 -6.983 -7.000 -0.017 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Al 2.741e-08 + Al(OH)4- 2.521e-08 2.420e-08 -7.598 -7.616 -0.018 (0) + Al(OH)3 1.284e-09 1.284e-09 -8.892 -8.891 0.000 (0) + Al(OH)2+ 9.074e-10 8.716e-10 -9.042 -9.060 -0.017 (0) + AlOH+2 1.306e-11 1.112e-11 -10.884 -10.954 -0.070 -27.74 + Al+3 1.586e-13 1.120e-13 -12.800 -12.951 -0.151 -42.25 +H(0) 1.415e-25 + H2 7.077e-26 7.079e-26 -25.150 -25.150 0.000 28.61 +K 2.666e-03 + K+ 2.666e-03 2.558e-03 -2.574 -2.592 -0.018 9.01 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 30.40 +Si 6.390e-06 + H4SiO4 6.380e-06 6.382e-06 -5.195 -5.195 0.000 52.08 + H3SiO4- 9.803e-09 9.410e-09 -8.009 -8.026 -0.018 27.98 + H2SiO4-2 7.520e-15 6.401e-15 -14.124 -14.194 -0.070 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 + Chalcedony -1.64 -5.20 -3.55 SiO2 + Gibbsite -0.00 8.05 8.05 Al(OH)3 + H2(g) -22.05 -25.15 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar -4.00 -3.13 0.88 KAlSi3O8 + K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 + K_H 4.41 4.41 0.00 KH + Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 + O2(g) -39.19 -42.08 -2.89 O2 + Quartz -1.21 -5.20 -3.98 SiO2 + SiO2(a) -2.48 -5.20 -2.71 SiO2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 3. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 2.731e-10 2.731e-10 Equilibrium with K-feldspar + K 2.666e-03 2.666e-03 Equilibrium with K-mica + Si 6.412e-04 6.412e-04 Equilibrium with Kaolinite + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 189 + Density (g/cm³) = 0.99715 + Volume (L) = 1.00302 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.333e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 9.863e-07 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.665e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 99.92 + Iterations = 7 + Total H = 1.110150e+02 + Total O = 5.550878e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.055e-07 1.012e-07 -6.977 -6.995 -0.018 -4.10 + H+ 1.039e-07 1.000e-07 -6.983 -7.000 -0.017 0.00 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +Al 2.731e-10 + Al(OH)4- 2.512e-10 2.412e-10 -9.600 -9.618 -0.018 (0) + Al(OH)3 1.279e-11 1.280e-11 -10.893 -10.893 0.000 (0) + Al(OH)2+ 9.042e-12 8.685e-12 -11.044 -11.061 -0.017 (0) + AlOH+2 1.302e-13 1.108e-13 -12.885 -12.955 -0.070 -27.74 + Al+3 1.581e-15 1.116e-15 -14.801 -14.952 -0.151 -42.25 +H(0) 1.415e-25 + H2 7.077e-26 7.079e-26 -25.150 -25.150 0.000 28.61 +K 2.666e-03 + K+ 2.666e-03 2.558e-03 -2.574 -2.592 -0.018 9.01 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 30.40 +Si 6.412e-04 + H4SiO4 6.402e-04 6.404e-04 -3.194 -3.194 0.000 52.08 + H3SiO4- 9.837e-07 9.443e-07 -6.007 -6.025 -0.018 27.98 + H2SiO4-2 7.546e-13 6.423e-13 -12.122 -12.192 -0.070 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3 + Chalcedony 0.36 -3.19 -3.55 SiO2 + Gibbsite -2.00 6.05 8.05 Al(OH)3 + H2(g) -22.05 -25.15 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar 0.00 0.88 0.88 KAlSi3O8 + K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 + K_H 4.41 4.41 0.00 KH + Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 + O2(g) -39.19 -42.08 -2.89 O2 + Quartz 0.79 -3.19 -3.98 SiO2 + SiO2(a) -0.48 -3.19 -2.71 SiO2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 4. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 5.251e-13 5.251e-13 Equilibrium with Kaolinite + K 1.018e-08 1.018e-08 Equilibrium with K_H + Si 3.205e-01 3.205e-01 Equilibrium with K-feldspar + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 0 + Density (g/cm³) = 1.01094 + Volume (L) = 1.01964 + Activity of water = 0.995 + Ionic strength (mol/kgw) = 2.403e-04 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 4.803e-04 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -4.803e-04 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -99.95 + Iterations = 10 + Total H = 1.122938e+02 + Total O = 5.678810e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.025e-07 1.007e-07 -6.989 -6.997 -0.008 -4.12 + H+ 1.018e-07 1.000e-07 -6.992 -7.000 -0.008 0.00 + H2O 5.551e+01 9.946e-01 1.744 -0.002 0.000 18.07 +Al 5.251e-13 + Al(OH)4- 4.821e-13 4.736e-13 -12.317 -12.325 -0.008 (0) + Al(OH)3 2.526e-14 2.526e-14 -13.598 -13.597 0.000 (0) + Al(OH)2+ 1.755e-14 1.724e-14 -13.756 -13.763 -0.008 (0) + AlOH+2 2.374e-16 2.212e-16 -15.624 -15.655 -0.031 -27.82 + Al+3 2.619e-18 2.239e-18 -17.582 -17.650 -0.068 -42.41 +H(0) 1.416e-25 + H2 7.079e-26 7.079e-26 -25.150 -25.150 0.000 28.61 +K 1.018e-08 + K+ 1.018e-08 1.000e-08 -7.992 -8.000 -0.008 8.99 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.085 -42.085 0.000 30.40 +Si 3.205e-01 + H4SiO4 3.200e-01 3.200e-01 -0.495 -0.495 0.000 52.08 + H3SiO4- 4.803e-04 4.719e-04 -3.318 -3.326 -0.008 27.96 + H2SiO4-2 3.445e-10 3.210e-10 -9.463 -9.494 -0.031 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -7.46 3.34 10.80 Al(OH)3 + Chalcedony 3.06 -0.49 -3.55 SiO2 + Gibbsite -4.71 3.34 8.05 Al(OH)3 + H2(g) -22.05 -25.15 -3.10 H2 + H2O(g) -1.51 -0.00 1.50 H2O + K-feldspar 0.00 0.88 0.88 KAlSi3O8 + K-mica -5.40 7.57 12.97 KAl3Si3O10(OH)2 + K_H -1.00 -1.00 0.00 KH + Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 + O2(g) -39.19 -42.08 -2.89 O2 + Quartz 3.49 -0.49 -3.98 SiO2 + SiO2(a) 2.22 -0.49 -2.71 SiO2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 11. +------------------------------------- + + USER_GRAPH + 10 PLOT_XY LA("H4SiO4"), SI("K_H"), color = Black, symbol = None + SOLUTION 1 + pH 11 + K 1 K_H 8 + Al 1 K-feldspar + Si 1 K-mica + SOLUTION 2 + pH 7 + K 1 K-mica + Al 1 K-feldspar + Si 1 Kaolinite + SOLUTION 3 + pH 7 + K 1 K-mica + Al 1 Gibbsite + Si 1 Kaolinite + SOLUTION 4 + pH 7 + K 1 K_H -1 + Al 1 Gibbsite + Si 1 Kaolinite + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 2.513e-06 2.513e-06 Equilibrium with K-feldspar + K 1.043e-03 1.043e-03 Equilibrium with K_H + Si 6.703e-04 6.703e-04 Equilibrium with K-mica + +----------------------------Description of solution---------------------------- + + pH = 11.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 280 + Density (g/cm³) = 0.99714 + Volume (L) = 1.00299 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.372e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.700e-03 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -6.497e-04 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -23.76 + Iterations = 5 + Total H = 1.110155e+02 + Total O = 5.550996e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.055e-03 1.012e-03 -2.977 -2.995 -0.018 -4.10 + H+ 1.040e-11 1.000e-11 -10.983 -11.000 -0.017 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Al 2.513e-06 + Al(OH)4- 2.513e-06 2.412e-06 -5.600 -5.618 -0.018 (0) + Al(OH)3 1.279e-11 1.280e-11 -10.893 -10.893 0.000 (0) + Al(OH)2+ 9.047e-16 8.685e-16 -15.043 -15.061 -0.018 (0) + AlOH+2 1.305e-21 1.108e-21 -20.884 -20.955 -0.071 -27.74 + Al+3 1.588e-27 1.116e-27 -26.799 -26.952 -0.153 -42.25 +H(0) 1.415e-33 + H2 7.077e-34 7.079e-34 -33.150 -33.150 0.000 28.61 +K 1.043e-03 + K+ 1.043e-03 1.000e-03 -2.982 -3.000 -0.018 9.01 +O(0) 1.663e-26 + O2 8.314e-27 8.317e-27 -26.080 -26.080 0.000 30.40 +Si 6.703e-04 + H3SiO4- 6.249e-04 5.995e-04 -3.204 -3.222 -0.018 27.98 + H4SiO4 4.064e-05 4.066e-05 -4.391 -4.391 0.000 52.08 + H2SiO4-2 4.801e-06 4.078e-06 -5.319 -5.390 -0.071 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3 + Chalcedony -0.84 -4.39 -3.55 SiO2 + Gibbsite -2.00 6.05 8.05 Al(OH)3 + H2(g) -30.05 -33.15 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar 0.00 0.88 0.88 KAlSi3O8 + K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 + K_H 8.00 8.00 0.00 KH + Kaolinite -2.39 3.31 5.71 Al2Si2O5(OH)4 + O2(g) -23.19 -26.08 -2.89 O2 + Quartz -0.41 -4.39 -3.98 SiO2 + SiO2(a) -1.68 -4.39 -2.71 SiO2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 2. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 2.731e-10 2.731e-10 Equilibrium with K-feldspar + K 2.666e-03 2.666e-03 Equilibrium with K-mica + Si 6.412e-04 6.412e-04 Equilibrium with Kaolinite + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 189 + Density (g/cm³) = 0.99715 + Volume (L) = 1.00302 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.333e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 9.863e-07 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.665e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 99.92 + Iterations = 7 + Total H = 1.110150e+02 + Total O = 5.550878e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.055e-07 1.012e-07 -6.977 -6.995 -0.018 -4.10 + H+ 1.039e-07 1.000e-07 -6.983 -7.000 -0.017 0.00 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +Al 2.731e-10 + Al(OH)4- 2.512e-10 2.412e-10 -9.600 -9.618 -0.018 (0) + Al(OH)3 1.279e-11 1.280e-11 -10.893 -10.893 0.000 (0) + Al(OH)2+ 9.042e-12 8.685e-12 -11.044 -11.061 -0.017 (0) + AlOH+2 1.302e-13 1.108e-13 -12.885 -12.955 -0.070 -27.74 + Al+3 1.581e-15 1.116e-15 -14.801 -14.952 -0.151 -42.25 +H(0) 1.415e-25 + H2 7.077e-26 7.079e-26 -25.150 -25.150 0.000 28.61 +K 2.666e-03 + K+ 2.666e-03 2.558e-03 -2.574 -2.592 -0.018 9.01 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 30.40 +Si 6.412e-04 + H4SiO4 6.402e-04 6.404e-04 -3.194 -3.194 0.000 52.08 + H3SiO4- 9.837e-07 9.443e-07 -6.007 -6.025 -0.018 27.98 + H2SiO4-2 7.546e-13 6.423e-13 -12.122 -12.192 -0.070 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3 + Chalcedony 0.36 -3.19 -3.55 SiO2 + Gibbsite -2.00 6.05 8.05 Al(OH)3 + H2(g) -22.05 -25.15 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar 0.00 0.88 0.88 KAlSi3O8 + K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 + K_H 4.41 4.41 0.00 KH + Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 + O2(g) -39.19 -42.08 -2.89 O2 + Quartz 0.79 -3.19 -3.98 SiO2 + SiO2(a) -0.48 -3.19 -2.71 SiO2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 3. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 2.741e-08 2.741e-08 Equilibrium with Gibbsite + K 2.666e-03 2.666e-03 Equilibrium with K-mica + Si 6.390e-06 6.390e-06 Equilibrium with Kaolinite + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 189 + Density (g/cm³) = 0.99712 + Volume (L) = 1.00299 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.333e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.178e-07 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = 2.666e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 99.99 + Iterations = 7 + Total H = 1.110125e+02 + Total O = 5.550624e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.055e-07 1.012e-07 -6.977 -6.995 -0.018 -4.10 + H+ 1.039e-07 1.000e-07 -6.983 -7.000 -0.017 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Al 2.741e-08 + Al(OH)4- 2.521e-08 2.420e-08 -7.598 -7.616 -0.018 (0) + Al(OH)3 1.284e-09 1.284e-09 -8.892 -8.891 0.000 (0) + Al(OH)2+ 9.074e-10 8.716e-10 -9.042 -9.060 -0.017 (0) + AlOH+2 1.306e-11 1.112e-11 -10.884 -10.954 -0.070 -27.74 + Al+3 1.586e-13 1.120e-13 -12.800 -12.951 -0.151 -42.25 +H(0) 1.415e-25 + H2 7.077e-26 7.079e-26 -25.150 -25.150 0.000 28.61 +K 2.666e-03 + K+ 2.666e-03 2.558e-03 -2.574 -2.592 -0.018 9.01 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 30.40 +Si 6.390e-06 + H4SiO4 6.380e-06 6.382e-06 -5.195 -5.195 0.000 52.08 + H3SiO4- 9.803e-09 9.410e-09 -8.009 -8.026 -0.018 27.98 + H2SiO4-2 7.520e-15 6.401e-15 -14.124 -14.194 -0.070 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 + Chalcedony -1.64 -5.20 -3.55 SiO2 + Gibbsite -0.00 8.05 8.05 Al(OH)3 + H2(g) -22.05 -25.15 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar -4.00 -3.13 0.88 KAlSi3O8 + K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 + K_H 4.41 4.41 0.00 KH + Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 + O2(g) -39.19 -42.08 -2.89 O2 + Quartz -1.21 -5.20 -3.98 SiO2 + SiO2(a) -2.48 -5.20 -2.71 SiO2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Initial solution 4. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 2.638e-08 2.638e-08 Equilibrium with Gibbsite + K 1.000e-08 1.000e-08 Equilibrium with K_H + Si 6.392e-06 6.392e-06 Equilibrium with Kaolinite + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 0 + Density (g/cm³) = 0.99704 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.229e-07 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.131e-07 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.394e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -9.74 + Iterations = 6 + Total H = 1.110125e+02 + Total O = 5.550624e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.013e-07 1.012e-07 -6.995 -6.995 -0.000 -4.14 + H+ 1.000e-07 1.000e-07 -7.000 -7.000 -0.000 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 +Al 2.638e-08 + Al(OH)4- 2.421e-08 2.420e-08 -7.616 -7.616 -0.000 (0) + Al(OH)3 1.284e-09 1.284e-09 -8.891 -8.891 0.000 (0) + Al(OH)2+ 8.719e-10 8.715e-10 -9.060 -9.060 -0.000 (0) + AlOH+2 1.114e-11 1.112e-11 -10.953 -10.954 -0.001 -27.87 + Al+3 1.124e-13 1.119e-13 -12.949 -12.951 -0.002 -42.53 +H(0) 1.416e-25 + H2 7.079e-26 7.079e-26 -25.150 -25.150 0.000 28.61 +K 1.000e-08 + K+ 1.000e-08 1.000e-08 -8.000 -8.000 -0.000 8.98 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 30.40 +Si 6.392e-06 + H4SiO4 6.383e-06 6.383e-06 -5.195 -5.195 0.000 52.08 + H3SiO4- 9.415e-09 9.411e-09 -8.026 -8.026 -0.000 27.94 + H2SiO4-2 6.412e-15 6.402e-15 -14.193 -14.194 -0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 + Chalcedony -1.64 -5.20 -3.55 SiO2 + Gibbsite -0.00 8.05 8.05 Al(OH)3 + H2(g) -22.05 -25.15 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar -9.41 -8.54 0.88 KAlSi3O8 + K-mica -5.41 7.56 12.97 KAl3Si3O10(OH)2 + K_H -1.00 -1.00 0.00 KH + Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 + O2(g) -39.19 -42.08 -2.89 O2 + Quartz -1.21 -5.20 -3.98 SiO2 + SiO2(a) -2.48 -5.20 -2.71 SiO2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 12. +------------------------------------- + +------------------------------ +End of Run after 0.27 Seconds. +------------------------------ + diff --git a/phreeqc3-examples/ex6A-B.sel b/phreeqc3-examples/ex6A-B.sel new file mode 100644 index 00000000..7e1a8690 --- /dev/null +++ b/phreeqc3-examples/ex6A-B.sel @@ -0,0 +1,22 @@ + sim state soln dist_x time step pH pe la_K+ la_H+ la_H4SiO4 Gibbsite d_Gibbsite Kaolinite d_Kaolinite K-mica d_K-mica K-feldspar d_K-feldspar si_Gibbsite si_Kaolinite si_K-mica si_K-feldspar + 1 i_soln 1 -99 -99 -99 6.99738 4 -1.0000e+03 -6.9974e+00 -1.0000e+03 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -999.9990 -999.9990 -999.9990 -999.9990 + 2 react 1 -99 0 1 7.00369 10.3679 -7.5756e+00 -7.0037e+00 -7.0990e+00 1.0000e+01 -2.6579e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -3.8080 -10.6919 -14.6949 + 3 react 1 -99 0 1 8.20884 9.16277 -5.6626e+00 -8.2088e+00 -5.1950e+00 1.7849e-06 1.7849e-06 1.0000e+01 -2.1784e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 0.0000 -1.8618 -5.8648 + 4 react 1 -99 0 1 9.10706 8.26451 -4.6991e+00 -9.1071e+00 -4.4650e+00 0.0000e+00 0.0000e+00 9.7604e-06 9.7604e-06 1.0000e+01 -2.0101e-05 0.0000e+00 0.0000e+00 -0.7300 0.0000 0.0000 -2.5429 + 5 react 1 -99 0 1 9.38811 7.98324 -3.9009e+00 -9.3881e+00 -3.5533e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3616e-05 6.3616e-05 9.9998e+00 -1.9091e-04 -2.0015 -0.7195 0.0000 0.0000 + 6 react 1 -99 0 1 8.35063 9.021 -5.5202e+00 -8.3506e+00 -5.1950e+00 1.0000e+01 -3.0245e-06 1.0000e+00 1.2397e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.0000 -1.5776 -5.5806 + 7 react 1 -99 0 1 9.06827 -3.25856 -4.6603e+00 -9.0683e+00 -4.2503e+00 0.0000e+00 0.0000e+00 1.0000e+01 -3.2815e-05 1.0000e+00 1.0830e-05 0.0000e+00 0.0000e+00 -0.9448 0.0000 0.0000 -2.1135 + 8 react 1 -99 0 1 7.02917 -1.25493 -7.3981e+00 -7.0292e+00 -6.9215e+00 1.1996e-08 1.1996e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -3.4530 -9.9565 -13.9595 + 8 react 1 -99 0 2 7.10321 11.4626 -7.0971e+00 -7.1032e+00 -6.6206e+00 4.7312e-08 4.7312e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -2.8512 -8.6787 -12.6817 + 8 react 1 -99 0 3 7.2381 -1.23219 -6.7961e+00 -7.2381e+00 -6.3199e+00 1.1631e-07 1.1631e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -2.2497 -7.3406 -11.3436 + 8 react 1 -99 0 4 7.44792 -1.59012 -6.4952e+00 -7.4479e+00 -6.0195e+00 2.5047e-07 2.5047e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -1.6490 -5.9288 -9.9318 + 8 react 1 -99 0 5 7.71092 -2.00241 -6.1942e+00 -7.7109e+00 -5.7200e+00 5.1404e-07 5.1404e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -1.0500 -4.4663 -8.4693 + 8 react 1 -99 0 6 7.89183 9.81356 -6.0005e+00 -7.8918e+00 -5.5278e+00 8.0972e-07 8.0972e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.6657 -3.5152 -7.5182 + 8 react 1 -99 0 7 8.17443 9.60703 -5.6997e+00 -8.1744e+00 -5.2313e+00 1.6364e-06 1.6364e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.0727 -2.0422 -6.0452 + 8 react 1 -99 0 8 8.48037 -2.7668 -5.3990e+00 -8.4804e+00 -5.0859e+00 0.0000e+00 0.0000e+00 1.7143e-06 1.7143e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.1091 0.0000 -1.3266 -5.1114 + 8 react 1 -99 0 9 8.77515 8.98491 -5.0983e+00 -8.7752e+00 -4.8164e+00 0.0000e+00 0.0000e+00 3.6971e-06 3.6971e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.3786 -0.0000 -0.7312 -3.9771 + 8 react 1 -99 0 10 9.03134 -3.37462 -4.7979e+00 -9.0313e+00 -4.5510e+00 0.0000e+00 0.0000e+00 7.7032e-06 7.7032e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.6440 -0.0000 -0.1746 -2.8896 + 8 react 1 -99 0 11 9.07064 8.46951 -4.6626e+00 -9.0706e+00 -4.2614e+00 0.0000e+00 0.0000e+00 6.2948e-07 6.2948e-07 1.0136e-05 1.0136e-05 0.0000e+00 0.0000e+00 -0.9336 0.0000 -0.0000 -2.1358 + 8 react 1 -99 0 12 9.22303 8.39578 -4.3726e+00 -9.2230e+00 -3.9885e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2.1273e-05 2.1273e-05 0.0000e+00 0.0000e+00 -1.3540 -0.2950 -0.0000 -1.2950 + 8 react 1 -99 0 13 9.30283 -3.51487 -4.1800e+00 -9.3028e+00 -3.8123e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 3.3294e-05 3.3294e-05 0.0000e+00 0.0000e+00 -1.6210 -0.4766 0.0000 -0.7610 + 8 react 1 -99 0 14 9.38811 8.43828 -3.9009e+00 -9.3881e+00 -3.5533e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3616e-05 6.3616e-05 9.0932e-06 9.0932e-06 -2.0015 -0.7195 -0.0000 -0.0000 diff --git a/phreeqc3-examples/ex6C.sel b/phreeqc3-examples/ex6C.sel new file mode 100644 index 00000000..0c2df93d --- /dev/null +++ b/phreeqc3-examples/ex6C.sel @@ -0,0 +1,17 @@ + pH+log[K] log[H4SiO4] + -6.0002e+00 -1.2524e+01 + -1.8975e+00 -8.4212e+00 + -8.5318e-01 -7.3798e+00 + 3.5642e-01 -6.3763e+00 + 2.1790e+00 -5.3817e+00 + 4.1326e+00 -4.6001e+00 + 5.2599e+00 -3.7183e+00 + 5.4872e+00 -3.5533e+00 + 8.0000e+00 -6.3924e+00 + 4.4080e+00 -5.1950e+00 + 4.4080e+00 -3.1935e+00 + -1.0000e+00 -4.9484e-01 + 8.0000e+00 -4.3909e+00 + 4.4080e+00 -3.1935e+00 + 4.4080e+00 -5.1950e+00 + -1.0000e+00 -5.1950e+00 diff --git a/phreeqc3-examples/ex7 b/phreeqc3-examples/ex7 new file mode 100644 index 00000000..0b31a1d0 --- /dev/null +++ b/phreeqc3-examples/ex7 @@ -0,0 +1,115 @@ +TITLE Example 7.--Organic decomposition with fixed-pressure and + fixed-volume gas phases +SOLUTION_MASTER_SPECIES +N(-3) NH4+ 0.0 N +SOLUTION_SPECIES +NH4+ = NH3 + H+ + log_k -9.252 + delta_h 12.48 kcal + -analytic 0.6322 -0.001225 -2835.76 + +NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O + log_k 119.077 + delta_h -187.055 kcal + -gamma 2.5000 0.0000 +PHASES +NH3(g) + NH3 = NH3 + log_k 1.770 + delta_h -8.170 kcal +SOLUTION 1 +EQUILIBRIUM_PHASES 1 + Calcite + CO2(g) -1.5 +SAVE solution 1 +SELECTED_OUTPUT + -reset false + -file ex7.sel + -simulation true + -state true + -reaction true + -si CO2(g) CH4(g) N2(g) NH3(g) + -gas CO2(g) CH4(g) N2(g) NH3(g) +END +# Simulation 2: Decomposition of organic matter, CH2O(NH3).07, +# at fixed pressure of 1.1 atm +USE solution 1 +GAS_PHASE 1 Fixed-pressure gas phase + -fixed_pressure + -pressure 1.1 + CO2(g) 0.0 + CH4(g) 0.0 + N2(g) 0.0 + H2O(g) 0.0 +REACTION 1 + CH2O(NH3)0.07 1.0 + 1. 2. 3. 4. 8. 16. 32 64. 125. 250. 500. 1000. mmol +USER_GRAPH 1 Example 7 + -headings Fixed_Pressure: CH4 CO2 N2 H2O #Volume + -chart_title "Gas Composition" + -axis_titles "Organic matter reacted, in millimoles" \ + "Log(Partial pressure, in atmospheres)" "Volume, in liters" + -axis_scale x_axis 1 1e3 auto auto log + -axis_scale y_axis -5.0 1.0 1 1 + -connect_simulations false + -start + 10 IF GAS("CH4(g)") < 1e-10 THEN GOTO 100 + 20 mM_OM = RXN * 1e3 + 30 PLOT_XY -10, -10, line_width = 0, symbol_size = 0 + 40 PLOT_XY mM_OM, SI("CH4(g)"), color = Black, symbol = XCross + 50 PLOT_XY mM_OM, SI("CO2(g)"), color = Red, symbol = XCross + 60 PLOT_XY mM_OM, SI("N2(g)"), color = Teal, symbol = XCross + 70 PLOT_XY mM_OM, SI("H2O(g)"), color = Blue, symbol = XCross + 100 REM end of program + -end +USER_GRAPH 2 Example 7 + -headings Fixed_P:...Pressure Fixed_P:...Volume + -chart_title \ + "Total Gas Pressure and Volume" + -axis_titles "Organic matter reacted, in millimoles" \ + "Log(Pressure, in atmospheres)" "Volume, in liters" + -axis_scale x_axis 1 1e3 auto auto log + -axis_scale y_axis -5.0 1.0 1 1 + -axis_scale y2_axis 1e-3 1e5 auto auto log + -connect_simulations false + -start + 10 IF GAS("CH4(g)") < 1e-10 THEN GOTO 100 + 20 mM_OM = RXN * 1e3 + 30 moles = (GAS("CH4(g)") + GAS("CO2(g)") + GAS("N2(g)") + GAS("H2O(g)")) + 40 vol = moles * 0.08207 * TK / 1.1 + 50 PLOT_XY mM_OM, LOG10(1.1), color = Magenta, symbol = XCross + 60 PLOT_XY mM_OM, vol, color = Cyan, symbol = XCross, y_axis = 2 + 100 REM end of program + -end +END +# Simulation 3: Decomposition of organic matter, CH2O(NH3).07, +# at fixed volume of 23.19 L +USE solution 1 +USE reaction 1 +GAS_PHASE 1 Fixed volume gas phase + -fixed_volume + -volume 23.19 + CO2(g) 0.0 + CH4(g) 0.0 + N2(g) 0.0 + H2O(g) 0.0 + -equilibrate 1 +USER_GRAPH 1 + -headings Fixed_Volume: CH4 CO2 N2 H2O + -start + 10 mM_OM = RXN * 1e3 + 20 PLOT_XY -10, -10, line_width = 0, symbol_size = 0 + 30 PLOT_XY mM_OM, SI("CH4(g)"), color = Black, symbol = Circle + 40 PLOT_XY mM_OM, SI("CO2(g)"), color = Red, symbol = Circle + 50 PLOT_XY mM_OM, SI("N2(g)"), color = Teal, symbol = Circle + 60 PLOT_XY mM_OM, SI("H2O(g)"), color = Blue, symbol = Circle, symbol_size = 5 + -end +USER_GRAPH 2 + -headings Fixed_V:...Pressure Fixed_V:...Volume + -start + 10 mM_OM = RXN * 1e3 + 20 tot_p = SR("CH4(g)") + SR("CO2(g)") + SR("N2(g)") + SR("H2O(g)") + 30 PLOT_XY mM_OM, LOG10(tot_p), color = Magenta, symbol = Circle + 40 PLOT_XY mM_OM, 23.19, color = Cyan, line_width = 1 symbol = Circle, y_axis = 2 + -end +END diff --git a/phreeqc3-examples/ex7.out b/phreeqc3-examples/ex7.out new file mode 100644 index 00000000..928020a9 --- /dev/null +++ b/phreeqc3-examples/ex7.out @@ -0,0 +1,3158 @@ + Input file: ../examples/ex7 + Output file: ex7.out +Database file: ../database/phreeqc.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Example 7.--Organic decomposition with fixed-pressure and + fixed-volume gas phases + SOLUTION_MASTER_SPECIES + N(-3) NH4+ 0.0 N + SOLUTION_SPECIES + NH4+ = NH3 + H+ + log_k -9.252 + delta_h 12.48 kcal + analytical_expression 0.6322 -0.001225 -2835.76 + NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O + log_k 119.077 + delta_h -187.055 kcal + gamma 2.5000 0.0000 + PHASES + NH3(g) + NH3 = NH3 + log_k 1.770 + delta_h -8.170 kcal + SOLUTION 1 + EQUILIBRIUM_PHASES 1 + Calcite + CO2(g) -1.5 + SAVE solution 1 + SELECTED_OUTPUT + reset false + file ex7.sel + simulation true + state true + reaction true + si CO2(g) CH4(g) N2(g) NH3(g) + gases CO2(g) CH4(g) N2(g) NH3(g) + END +----- +TITLE +----- + + Example 7.--Organic decomposition with fixed-pressure and + fixed-volume gas phases + +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Pure water + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 0 + Density (g/cm³) = 0.99704 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.007e-07 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.217e-09 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60 + Iterations = 0 + Total H = 1.110124e+02 + Total O = 5.550622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.013e-07 1.012e-07 -6.995 -6.995 -0.000 -4.14 + H+ 1.001e-07 1.000e-07 -7.000 -7.000 -0.000 0.00 + H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 18.07 +H(0) 1.416e-25 + H2 7.079e-26 7.079e-26 -25.150 -25.150 0.000 28.61 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -22.05 -25.15 -3.10 H2 + H2O(g) -1.50 0.00 1.50 H2O + O2(g) -39.19 -42.08 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +CO2(g) -1.50 -2.97 -1.47 1.000e+01 9.996e+00 -3.568e-03 +Calcite 0.00 -8.48 -8.48 1.000e+01 9.997e+00 -2.502e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 6.070e-03 6.070e-03 + Ca 2.502e-03 2.502e-03 + +----------------------------Description of solution---------------------------- + + pH = 6.971 Charge balance + pe = -1.249 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 444 + Density (g/cm³) = 0.99738 + Volume (L) = 1.00304 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 7.282e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 5.004e-03 + Total CO2 (mol/kg) = 6.070e-03 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 17 + Total H = 1.110124e+02 + Total O = 5.552086e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.158e-07 1.069e-07 -6.936 -6.971 -0.035 0.00 + OH- 1.037e-07 9.467e-08 -6.984 -7.024 -0.040 -4.05 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +C(-4) 4.446e-25 + CH4 4.446e-25 4.453e-25 -24.352 -24.351 0.001 35.46 +C(4) 6.070e-03 + HCO3- 4.882e-03 4.475e-03 -2.311 -2.349 -0.038 24.75 + CO2 1.074e-03 1.076e-03 -2.969 -2.968 0.001 34.43 + CaHCO3+ 1.050e-04 9.634e-05 -3.979 -4.016 -0.037 9.71 + CaCO3 5.556e-06 5.565e-06 -5.255 -5.255 0.001 -14.60 + CO3-2 2.781e-06 1.963e-06 -5.556 -5.707 -0.151 -5.07 + (CO2)2 2.121e-08 2.125e-08 -7.673 -7.673 0.001 68.87 +Ca 2.502e-03 + Ca+2 2.392e-03 1.687e-03 -2.621 -2.773 -0.151 -17.97 + CaHCO3+ 1.050e-04 9.634e-05 -3.979 -4.016 -0.037 9.71 + CaCO3 5.556e-06 5.565e-06 -5.255 -5.255 0.001 -14.60 + CaOH+ 2.865e-09 2.619e-09 -8.543 -8.582 -0.039 (0) +H(0) 5.092e-15 + H2 2.546e-15 2.550e-15 -14.594 -14.593 0.001 28.61 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -63.194 -63.193 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Aragonite -0.14 -8.48 -8.34 CaCO3 + Calcite 0.00 -8.48 -8.48 CaCO3 + CH4(g) -21.55 -24.35 -2.80 CH4 + CO2(g) -1.50 -2.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 + H2(g) -11.49 -14.59 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + O2(g) -60.30 -63.19 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + + USE solution 1 + GAS_PHASE 1 Fixed-pressure gas phase + fixed_pressure + pressure 1.1 + CO2(g) 0.0 + CH4(g) 0.0 + N2(g) 0.0 + H2O(g) 0.0 + REACTION 1 + CH2O(NH3)0.07 1.0 + 1. 2. 3. 4. 8. 16. 32 64. 125. 250. 500. 1000. mmol + USER_GRAPH 1 Example 7 + -headings Fixed_Pressure: CH4 CO2 N2 H2O #Volume + -chart_title "Gas Composition" + -axis_titles "Organic matter reacted, in millimoles" "Log(Partial pressure, in atmospheres)" "Volume, in liters" + -axis_scale x_axis 1 1e3 auto auto log + -axis_scale y_axis -5.0 1.0 1 1 + -connect_simulations false + -start + 10 IF GAS("CH4(g)") < 1e-10 THEN GOTO 100 + 20 mM_OM = RXN * 1e3 + 30 PLOT_XY -10, -10, line_width = 0, symbol_size = 0 + 40 PLOT_XY mM_OM, SI("CH4(g)"), color = Black, symbol = XCross + 50 PLOT_XY mM_OM, SI("CO2(g)"), color = Red, symbol = XCross + 60 PLOT_XY mM_OM, SI("N2(g)"), color = Teal, symbol = XCross + 70 PLOT_XY mM_OM, SI("H2O(g)"), color = Blue, symbol = XCross + 100 REM end of program + -end + USER_GRAPH 2 Example 7 + -headings Fixed_P:...Pressure Fixed_P:...Volume + -chart_title "Total Gas Pressure and Volume" + -axis_titles "Organic matter reacted, in millimoles" "Log(Pressure, in atmospheres)" "Volume, in liters" + -axis_scale x_axis 1 1e3 auto auto log + -axis_scale y_axis -5.0 1.0 1 1 + -axis_scale y2_axis 1e-3 1e5 auto auto log + -connect_simulations false + -start + 10 IF GAS("CH4(g)") < 1e-10 THEN GOTO 100 + 20 mM_OM = RXN * 1e3 + 30 moles = (GAS("CH4(g)") + GAS("CO2(g)") + GAS("N2(g)") + GAS("H2O(g)")) + 40 vol = moles * 0.08207 * TK / 1.1 + 50 PLOT_XY mM_OM, LOG10(1.1), color = Magenta, symbol = XCross + 60 PLOT_XY mM_OM, vol, color = Cyan, symbol = XCross, y_axis = 2 + 100 REM end of program + -end + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 1. +Using gas phase 1. Fixed-pressure gas phase +Using reaction 1. + +Reaction 1. + + 1.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + CH2O(NH3)0.07 1.00000 + + Relative + Element moles + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 + +----------------Fixed-pressure gas phase 1 dissolved completely---------------- + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 7.070e-03 7.070e-03 + Ca 2.502e-03 2.502e-03 + N 7.000e-05 7.000e-05 + +----------------------------Description of solution---------------------------- + + pH = 6.832 Charge balance + pe = -3.723 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 447 + Density (g/cm³) = 0.99738 + Volume (L) = 1.00306 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 7.353e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 5.074e-03 + Total CO2 (mol/kg) = 6.570e-03 + Temperature (°C) = 25.00 + Pressure (atm) = 1.10 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 10 + Total H = 1.110146e+02 + Total O = 5.552186e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.597e-07 1.474e-07 -6.797 -6.832 -0.035 0.00 + OH- 7.526e-08 6.867e-08 -7.123 -7.163 -0.040 -4.05 + H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 +C(-4) 5.001e-04 + CH4 5.001e-04 5.009e-04 -3.301 -3.300 0.001 35.46 +C(4) 6.570e-03 + HCO3- 4.955e-03 4.540e-03 -2.305 -2.343 -0.038 24.75 + CO2 1.502e-03 1.505e-03 -2.823 -2.823 0.001 34.43 + CaHCO3+ 1.064e-04 9.760e-05 -3.973 -4.011 -0.037 9.71 + CaCO3 4.083e-06 4.090e-06 -5.389 -5.388 0.001 -14.60 + CO3-2 2.050e-06 1.445e-06 -5.688 -5.840 -0.152 -5.06 + (CO2)2 4.148e-08 4.156e-08 -7.382 -7.381 0.001 68.87 +Ca 2.502e-03 + Ca+2 2.392e-03 1.685e-03 -2.621 -2.773 -0.152 -17.97 + CaHCO3+ 1.064e-04 9.760e-05 -3.973 -4.011 -0.037 9.71 + CaCO3 4.083e-06 4.090e-06 -5.389 -5.388 0.001 -14.60 + CaOH+ 2.076e-09 1.897e-09 -8.683 -8.722 -0.039 (0) +H(0) 8.575e-10 + H2 4.288e-10 4.295e-10 -9.368 -9.367 0.001 28.61 +N(-3) 6.986e-05 + NH4+ 6.962e-05 6.337e-05 -4.157 -4.198 -0.041 (0) + NH3 2.446e-07 2.450e-07 -6.612 -6.611 0.001 (0) +N(0) 1.393e-07 + N2 6.967e-08 6.979e-08 -7.157 -7.156 0.001 29.29 +N(3) 0.000e+00 + NO2- 0.000e+00 0.000e+00 -62.351 -62.391 -0.040 25.02 +N(5) 0.000e+00 + NO3- 0.000e+00 0.000e+00 -84.704 -84.744 -0.040 29.54 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -73.647 -73.646 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Aragonite -0.28 -8.61 -8.34 CaCO3 + Calcite -0.13 -8.61 -8.48 CaCO3 + CH4(g) -0.50 -3.30 -2.80 CH4 + CO2(g) -1.35 -2.82 -1.47 CO2 + H2(g) -6.27 -9.37 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -3.98 -7.16 -3.18 N2 + NH3(g) -8.38 -6.61 1.77 NH3 + O2(g) -70.75 -73.65 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 2. + +Using solution 1. Solution after simulation 1. +Using gas phase 1. Fixed-pressure gas phase +Using reaction 1. + +Reaction 1. + + 2.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + CH2O(NH3)0.07 1.00000 + + Relative + Element moles + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 + +----------------Fixed-pressure gas phase 1 dissolved completely---------------- + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 8.070e-03 8.070e-03 + Ca 2.502e-03 2.502e-03 + N 1.400e-04 1.400e-04 + +----------------------------Description of solution---------------------------- + + pH = 6.728 Charge balance + pe = -3.644 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 449 + Density (g/cm³) = 0.99738 + Volume (L) = 1.00310 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 7.422e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 5.144e-03 + Total CO2 (mol/kg) = 7.070e-03 + Temperature (°C) = 25.00 + Pressure (atm) = 1.10 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 15 + Total H = 1.110169e+02 + Total O = 5.552286e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 2.025e-07 1.869e-07 -6.693 -6.728 -0.035 0.00 + OH- 5.939e-08 5.416e-08 -7.226 -7.266 -0.040 -4.05 + H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 +C(-4) 1.000e-03 + CH4 1.000e-03 1.002e-03 -3.000 -2.999 0.001 35.46 +C(4) 7.070e-03 + HCO3- 5.026e-03 4.604e-03 -2.299 -2.337 -0.038 24.75 + CO2 1.931e-03 1.934e-03 -2.714 -2.713 0.001 34.43 + CaHCO3+ 1.077e-04 9.880e-05 -3.968 -4.005 -0.038 9.71 + CaCO3 3.260e-06 3.265e-06 -5.487 -5.486 0.001 -14.60 + CO3-2 1.642e-06 1.156e-06 -5.785 -5.937 -0.152 -5.06 + (CO2)2 6.856e-08 6.868e-08 -7.164 -7.163 0.001 68.87 +Ca 2.502e-03 + Ca+2 2.391e-03 1.682e-03 -2.621 -2.774 -0.153 -17.97 + CaHCO3+ 1.077e-04 9.880e-05 -3.968 -4.005 -0.038 9.71 + CaCO3 3.260e-06 3.265e-06 -5.487 -5.486 0.001 -14.60 + CaOH+ 1.635e-09 1.494e-09 -8.786 -8.826 -0.039 (0) +H(0) 9.577e-10 + H2 4.788e-10 4.797e-10 -9.320 -9.319 0.001 28.61 +N(-3) 1.398e-04 + NH4+ 1.394e-04 1.268e-04 -3.856 -3.897 -0.041 (0) + NH3 3.861e-07 3.867e-07 -6.413 -6.413 0.001 (0) +N(0) 2.492e-07 + N2 1.246e-07 1.248e-07 -6.904 -6.904 0.001 29.29 +N(3) 0.000e+00 + NO2- 0.000e+00 0.000e+00 -62.399 -62.440 -0.041 25.02 +N(5) 0.000e+00 + NO3- 0.000e+00 0.000e+00 -84.800 -84.841 -0.041 29.54 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -73.743 -73.742 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Aragonite -0.38 -8.71 -8.34 CaCO3 + Calcite -0.23 -8.71 -8.48 CaCO3 + CH4(g) -0.20 -3.00 -2.80 CH4 + CO2(g) -1.25 -2.71 -1.47 CO2 + H2(g) -6.22 -9.32 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -3.73 -6.90 -3.18 N2 + NH3(g) -8.18 -6.41 1.77 NH3 + O2(g) -70.85 -73.74 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 3. + +Using solution 1. Solution after simulation 1. +Using gas phase 1. Fixed-pressure gas phase +Using reaction 1. + +Reaction 1. + + 3.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + CH2O(NH3)0.07 1.00000 + + Relative + Element moles + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 + +----------------Fixed-pressure gas phase 1 dissolved completely---------------- + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 9.070e-03 9.070e-03 + Ca 2.502e-03 2.502e-03 + N 2.100e-04 2.100e-04 + +----------------------------Description of solution---------------------------- + + pH = 6.647 Charge balance + pe = -3.574 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 452 + Density (g/cm³) = 0.99738 + Volume (L) = 1.00313 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 7.491e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 5.214e-03 + Total CO2 (mol/kg) = 7.570e-03 + Temperature (°C) = 25.00 + Pressure (atm) = 1.10 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 15 + Total H = 1.110191e+02 + Total O = 5.552386e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 2.443e-07 2.253e-07 -6.612 -6.647 -0.035 0.00 + OH- 4.926e-08 4.491e-08 -7.307 -7.348 -0.040 -4.05 + H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 +C(-4) 1.500e-03 + CH4 1.500e-03 1.503e-03 -2.824 -2.823 0.001 35.46 +C(4) 7.570e-03 + HCO3- 5.096e-03 4.666e-03 -2.293 -2.331 -0.038 24.75 + CO2 2.360e-03 2.364e-03 -2.627 -2.626 0.001 34.43 + CaHCO3+ 1.090e-04 9.997e-05 -3.962 -4.000 -0.038 9.71 + CaCO3 2.735e-06 2.740e-06 -5.563 -5.562 0.001 -14.60 + CO3-2 1.382e-06 9.713e-07 -5.860 -6.013 -0.153 -5.06 + (CO2)2 1.024e-07 1.026e-07 -6.990 -6.989 0.001 68.87 +Ca 2.502e-03 + Ca+2 2.390e-03 1.679e-03 -2.622 -2.775 -0.153 -17.97 + CaHCO3+ 1.090e-04 9.997e-05 -3.962 -4.000 -0.038 9.71 + CaCO3 2.735e-06 2.740e-06 -5.563 -5.562 0.001 -14.60 + CaOH+ 1.354e-09 1.236e-09 -8.868 -8.908 -0.039 (0) +H(0) 1.008e-09 + H2 5.040e-10 5.048e-10 -9.298 -9.297 0.001 28.61 +N(-3) 2.097e-04 + NH4+ 2.092e-04 1.903e-04 -3.679 -3.721 -0.041 (0) + NH3 4.803e-07 4.812e-07 -6.318 -6.318 0.001 (0) +N(0) 3.309e-07 + N2 1.654e-07 1.657e-07 -6.781 -6.781 0.001 29.29 +N(3) 0.000e+00 + NO2- 0.000e+00 0.000e+00 -62.452 -62.493 -0.041 25.02 +N(5) 0.000e+00 + NO3- 0.000e+00 0.000e+00 -84.876 -84.916 -0.041 29.54 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -73.787 -73.787 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Aragonite -0.45 -8.79 -8.34 CaCO3 + Calcite -0.31 -8.79 -8.48 CaCO3 + CH4(g) -0.02 -2.82 -2.80 CH4 + CO2(g) -1.16 -2.63 -1.47 CO2 + H2(g) -6.20 -9.30 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -3.60 -6.78 -3.18 N2 + NH3(g) -8.09 -6.32 1.77 NH3 + O2(g) -70.89 -73.79 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 4. + +Using solution 1. Solution after simulation 1. +Using gas phase 1. Fixed-pressure gas phase +Using reaction 1. + +Reaction 1. + + 4.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + CH2O(NH3)0.07 1.00000 + + Relative + Element moles + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 1.10 atmospheres (Peng-Robinson calculation) + Gas volume: 1.11e-02 liters + Molar volume: 2.22e+01 liters/mole + P * Vm / RT: 0.99723 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CH4(g) -0.01 9.865e-01 0.998 0.000e+00 4.503e-04 4.503e-04 +CO2(g) -1.09 8.152e-02 0.994 0.000e+00 3.721e-05 3.721e-05 +H2O(g) -1.50 3.157e-02 0.995 0.000e+00 1.441e-05 1.441e-05 +N2(g) -3.44 3.639e-04 1.000 0.000e+00 1.661e-07 1.661e-07 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 9.583e-03 9.582e-03 + Ca 2.502e-03 2.502e-03 + N 2.797e-04 2.797e-04 + +----------------------------Description of solution---------------------------- + + pH = 6.586 Charge balance + pe = -3.506 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 455 + Density (g/cm³) = 0.99738 + Volume (L) = 1.00315 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 7.558e-03 + Mass of water (kg) = 9.999e-01 + Total alkalinity (eq/kg) = 5.283e-03 + Total CO2 (mol/kg) = 8.032e-03 + Temperature (°C) = 25.00 + Pressure (atm) = 1.10 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 20 + Total H = 1.110194e+02 + Total O = 5.552477e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 2.813e-07 2.594e-07 -6.551 -6.586 -0.035 0.00 + OH- 4.281e-08 3.902e-08 -7.368 -7.409 -0.040 -4.05 + H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 +C(-4) 1.550e-03 + CH4 1.550e-03 1.553e-03 -2.810 -2.809 0.001 35.46 +C(4) 8.032e-03 + HCO3- 5.165e-03 4.728e-03 -2.287 -2.325 -0.038 24.75 + CO2 2.753e-03 2.758e-03 -2.560 -2.559 0.001 34.43 + CaHCO3+ 1.103e-04 1.011e-04 -3.957 -3.995 -0.038 9.72 + CaCO3 2.403e-06 2.407e-06 -5.619 -5.618 0.001 -14.60 + CO3-2 1.218e-06 8.550e-07 -5.914 -6.068 -0.154 -5.06 + (CO2)2 1.393e-07 1.396e-07 -6.856 -6.855 0.001 68.87 +Ca 2.502e-03 + Ca+2 2.389e-03 1.676e-03 -2.622 -2.776 -0.154 -17.96 + CaHCO3+ 1.103e-04 1.011e-04 -3.957 -3.995 -0.038 9.72 + CaCO3 2.403e-06 2.407e-06 -5.619 -5.618 0.001 -14.60 + CaOH+ 1.175e-09 1.072e-09 -8.930 -8.970 -0.040 (0) +H(0) 9.778e-10 + H2 4.889e-10 4.898e-10 -9.311 -9.310 0.001 28.61 +N(-3) 2.792e-04 + NH4+ 2.786e-04 2.533e-04 -3.555 -3.596 -0.041 (0) + NH3 5.556e-07 5.565e-07 -6.255 -6.254 0.001 (0) +N(0) 4.848e-07 + N2 2.424e-07 2.428e-07 -6.616 -6.615 0.001 29.29 +N(3) 0.000e+00 + NO2- 0.000e+00 0.000e+00 -62.411 -62.452 -0.041 25.02 +N(5) 0.000e+00 + NO3- 0.000e+00 0.000e+00 -84.821 -84.862 -0.041 29.54 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -73.761 -73.760 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Aragonite -0.51 -8.84 -8.34 CaCO3 + Calcite -0.36 -8.84 -8.48 CaCO3 + CH4(g) -0.01 -2.81 -2.80 CH4 Pressure 1.0 atm, phi 0.998 + CO2(g) -1.09 -2.56 -1.47 CO2 Pressure 0.1 atm, phi 0.994 + H2(g) -6.21 -9.31 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.995 + N2(g) -3.44 -6.61 -3.18 N2 Pressure 0.0 atm, phi 1.000 + NH3(g) -8.02 -6.25 1.77 NH3 + O2(g) -70.87 -73.76 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 5. + +Using solution 1. Solution after simulation 1. +Using gas phase 1. Fixed-pressure gas phase +Using reaction 1. + +Reaction 1. + + 8.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + CH2O(NH3)0.07 1.00000 + + Relative + Element moles + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 1.10 atmospheres (Peng-Robinson calculation) + Gas volume: 6.51e-02 liters + Molar volume: 2.22e+01 liters/mole + P * Vm / RT: 0.99710 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CH4(g) -0.03 9.436e-01 0.998 0.000e+00 2.520e-03 2.520e-03 +CO2(g) -0.91 1.238e-01 0.994 0.000e+00 3.307e-04 3.307e-04 +H2O(g) -1.50 3.158e-02 0.995 0.000e+00 8.433e-05 8.433e-05 +N2(g) -3.01 9.673e-04 1.000 0.000e+00 2.583e-06 2.583e-06 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.122e-02 1.122e-02 + Ca 2.502e-03 2.502e-03 + N 5.549e-04 5.548e-04 + +----------------------------Description of solution---------------------------- + + pH = 6.426 Charge balance + pe = -3.321 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 465 + Density (g/cm³) = 0.99741 + Volume (L) = 1.00319 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 7.825e-03 + Mass of water (kg) = 9.999e-01 + Total alkalinity (eq/kg) = 5.558e-03 + Total CO2 (mol/kg) = 9.737e-03 + Temperature (°C) = 25.00 + Pressure (atm) = 1.10 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 21 + Total H = 1.110199e+02 + Total O = 5.552811e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 4.070e-07 3.749e-07 -6.390 -6.426 -0.036 0.00 + OH- 2.967e-08 2.700e-08 -7.528 -7.569 -0.041 -4.05 + H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 +C(-4) 1.483e-03 + CH4 1.483e-03 1.485e-03 -2.829 -2.828 0.001 35.46 +C(4) 9.737e-03 + HCO3- 5.437e-03 4.970e-03 -2.265 -2.304 -0.039 24.75 + CO2 4.182e-03 4.189e-03 -2.379 -2.378 0.001 34.43 + CaHCO3+ 1.153e-04 1.055e-04 -3.938 -3.977 -0.038 9.72 + CaCO3 1.735e-06 1.739e-06 -5.761 -5.760 0.001 -14.60 + CO3-2 8.906e-07 6.218e-07 -6.050 -6.206 -0.156 -5.05 + (CO2)2 3.215e-07 3.221e-07 -6.493 -6.492 0.001 68.87 +Ca 2.502e-03 + Ca+2 2.385e-03 1.664e-03 -2.623 -2.779 -0.156 -17.96 + CaHCO3+ 1.153e-04 1.055e-04 -3.938 -3.977 -0.038 9.72 + CaCO3 1.735e-06 1.739e-06 -5.761 -5.760 0.001 -14.60 + CaOH+ 8.082e-10 7.366e-10 -9.092 -9.133 -0.040 (0) +H(0) 8.710e-10 + H2 4.355e-10 4.363e-10 -9.361 -9.360 0.001 28.61 +N(-3) 5.536e-04 + NH4+ 5.528e-04 5.018e-04 -3.257 -3.299 -0.042 (0) + NH3 7.615e-07 7.628e-07 -6.118 -6.118 0.001 (0) +N(0) 1.288e-06 + N2 6.442e-07 6.454e-07 -6.191 -6.190 0.001 29.29 +N(3) 0.000e+00 + NO2- 0.000e+00 0.000e+00 -62.282 -62.324 -0.041 25.02 +N(5) 0.000e+00 + NO3- 0.000e+00 0.000e+00 -84.642 -84.684 -0.041 29.54 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -73.661 -73.660 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Aragonite -0.65 -8.99 -8.34 CaCO3 + Calcite -0.51 -8.99 -8.48 CaCO3 + CH4(g) -0.03 -2.83 -2.80 CH4 Pressure 0.9 atm, phi 0.998 + CO2(g) -0.91 -2.38 -1.47 CO2 Pressure 0.1 atm, phi 0.994 + H2(g) -6.26 -9.36 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.995 + N2(g) -3.01 -6.19 -3.18 N2 Pressure 0.0 atm, phi 1.000 + NH3(g) -7.89 -6.12 1.77 NH3 + O2(g) -70.77 -73.66 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 6. + +Using solution 1. Solution after simulation 1. +Using gas phase 1. Fixed-pressure gas phase +Using reaction 1. + +Reaction 1. + + 1.600e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + CH2O(NH3)0.07 1.00000 + + Relative + Element moles + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 1.10 atmospheres (Peng-Robinson calculation) + Gas volume: 1.86e-01 liters + Molar volume: 2.22e+01 liters/mole + P * Vm / RT: 0.99689 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CH4(g) -0.06 8.730e-01 0.998 0.000e+00 6.645e-03 6.645e-03 +CO2(g) -0.72 1.928e-01 0.994 0.000e+00 1.467e-03 1.467e-03 +H2O(g) -1.50 3.159e-02 0.994 0.000e+00 2.405e-04 2.405e-04 +N2(g) -2.58 2.646e-03 1.000 0.000e+00 2.014e-05 2.014e-05 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.396e-02 1.396e-02 + Ca 2.502e-03 2.502e-03 + N 1.080e-03 1.080e-03 + +----------------------------Description of solution---------------------------- + + pH = 6.272 Charge balance + pe = -3.139 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 484 + Density (g/cm³) = 0.99747 + Volume (L) = 1.00327 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 8.330e-03 + Mass of water (kg) = 9.999e-01 + Total alkalinity (eq/kg) = 6.080e-03 + Total CO2 (mol/kg) = 1.259e-02 + Temperature (°C) = 25.00 + Pressure (atm) = 1.10 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 22 + Total H = 1.110207e+02 + Total O = 5.553368e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 5.813e-07 5.342e-07 -6.236 -6.272 -0.037 0.00 + OH- 2.087e-08 1.894e-08 -7.680 -7.723 -0.042 -4.04 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 +C(-4) 1.372e-03 + CH4 1.372e-03 1.374e-03 -2.863 -2.862 0.001 35.46 +C(4) 1.259e-02 + CO2 6.507e-03 6.520e-03 -2.187 -2.186 0.001 34.43 + HCO3- 5.952e-03 5.427e-03 -2.225 -2.265 -0.040 24.76 + CaHCO3+ 1.245e-04 1.137e-04 -3.905 -3.944 -0.039 9.72 + CaCO3 1.312e-06 1.314e-06 -5.882 -5.881 0.001 -14.60 + (CO2)2 7.787e-07 7.802e-07 -6.109 -6.108 0.001 68.87 + CO3-2 6.891e-07 4.765e-07 -6.162 -6.322 -0.160 -5.04 +Ca 2.502e-03 + Ca+2 2.376e-03 1.642e-03 -2.624 -2.785 -0.161 -17.95 + CaHCO3+ 1.245e-04 1.137e-04 -3.905 -3.944 -0.039 9.72 + CaCO3 1.312e-06 1.314e-06 -5.882 -5.881 0.001 -14.60 + CaOH+ 5.609e-10 5.099e-10 -9.251 -9.293 -0.041 (0) +H(0) 7.647e-10 + H2 3.823e-10 3.831e-10 -9.418 -9.417 0.001 28.61 +N(-3) 1.076e-03 + NH4+ 1.075e-03 9.732e-04 -2.968 -3.012 -0.043 (0) + NH3 1.036e-06 1.038e-06 -5.985 -5.984 0.001 (0) +N(0) 3.524e-06 + N2 1.762e-06 1.766e-06 -5.754 -5.753 0.001 29.29 +N(3) 0.000e+00 + NO2- 0.000e+00 0.000e+00 -62.132 -62.174 -0.043 25.02 +N(5) 0.000e+00 + NO3- 0.000e+00 0.000e+00 -84.435 -84.478 -0.043 29.55 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -73.548 -73.547 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Aragonite -0.77 -9.11 -8.34 CaCO3 + Calcite -0.63 -9.11 -8.48 CaCO3 + CH4(g) -0.06 -2.86 -2.80 CH4 Pressure 0.9 atm, phi 0.998 + CO2(g) -0.72 -2.19 -1.47 CO2 Pressure 0.2 atm, phi 0.994 + H2(g) -6.32 -9.42 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.994 + N2(g) -2.58 -5.75 -3.18 N2 Pressure 0.0 atm, phi 1.000 + NH3(g) -7.75 -5.98 1.77 NH3 + O2(g) -70.65 -73.55 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 7. + +Using solution 1. Solution after simulation 1. +Using gas phase 1. Fixed-pressure gas phase +Using reaction 1. + +Reaction 1. + + 3.200e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + CH2O(NH3)0.07 1.00000 + + Relative + Element moles + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 1.10 atmospheres (Peng-Robinson calculation) + Gas volume: 4.67e-01 liters + Molar volume: 2.22e+01 liters/mole + P * Vm / RT: 0.99662 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CH4(g) -0.11 7.772e-01 0.998 0.000e+00 1.489e-02 1.489e-02 +CO2(g) -0.55 2.837e-01 0.994 0.000e+00 5.435e-03 5.435e-03 +H2O(g) -1.50 3.161e-02 0.994 0.000e+00 6.055e-04 6.055e-04 +N2(g) -2.13 7.472e-03 1.000 0.000e+00 1.432e-04 1.432e-04 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.775e-02 1.774e-02 + Ca 2.502e-03 2.502e-03 + N 1.954e-03 1.954e-03 + +----------------------------Description of solution---------------------------- + + pH = 6.161 Charge balance + pe = -3.000 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 516 + Density (g/cm³) = 0.99755 + Volume (L) = 1.00337 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 9.168e-03 + Mass of water (kg) = 9.999e-01 + Total alkalinity (eq/kg) = 6.948e-03 + Total CO2 (mol/kg) = 1.652e-02 + Temperature (°C) = 25.00 + Pressure (atm) = 1.10 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 22 + Total H = 1.110224e+02 + Total O = 5.554138e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 7.535e-07 6.903e-07 -6.123 -6.161 -0.038 0.00 + OH- 1.622e-08 1.466e-08 -7.790 -7.834 -0.044 -4.04 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07 +C(-4) 1.221e-03 + CH4 1.221e-03 1.223e-03 -2.913 -2.912 0.001 35.46 +C(4) 1.652e-02 + CO2 9.575e-03 9.596e-03 -2.019 -2.018 0.001 34.43 + HCO3- 6.805e-03 6.181e-03 -2.167 -2.209 -0.042 24.76 + CaHCO3+ 1.393e-04 1.267e-04 -3.856 -3.897 -0.041 9.72 + (CO2)2 1.687e-06 1.690e-06 -5.773 -5.772 0.001 68.87 + CaCO3 1.131e-06 1.134e-06 -5.946 -5.946 0.001 -14.60 + CO3-2 6.169e-07 4.200e-07 -6.210 -6.377 -0.167 -5.03 +Ca 2.502e-03 + Ca+2 2.362e-03 1.607e-03 -2.627 -2.794 -0.167 -17.94 + CaHCO3+ 1.393e-04 1.267e-04 -3.856 -3.897 -0.041 9.72 + CaCO3 1.131e-06 1.134e-06 -5.946 -5.946 0.001 -14.60 + CaOH+ 4.265e-10 3.861e-10 -9.370 -9.413 -0.043 (0) +H(0) 6.742e-10 + H2 3.371e-10 3.378e-10 -9.472 -9.471 0.001 28.61 +N(-3) 1.944e-03 + NH4+ 1.942e-03 1.750e-03 -2.712 -2.757 -0.045 (0) + NH3 1.442e-06 1.445e-06 -5.841 -5.840 0.001 (0) +N(0) 9.952e-06 + N2 4.976e-06 4.987e-06 -5.303 -5.302 0.001 29.29 +N(3) 0.000e+00 + NO2- 0.000e+00 0.000e+00 -61.934 -61.979 -0.045 25.03 +N(5) 0.000e+00 + NO3- 0.000e+00 0.000e+00 -84.183 -84.227 -0.045 29.55 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -73.439 -73.438 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Aragonite -0.83 -9.17 -8.34 CaCO3 + Calcite -0.69 -9.17 -8.48 CaCO3 + CH4(g) -0.11 -2.91 -2.80 CH4 Pressure 0.8 atm, phi 0.998 + CO2(g) -0.55 -2.02 -1.47 CO2 Pressure 0.3 atm, phi 0.994 + H2(g) -6.37 -9.47 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.994 + N2(g) -2.13 -5.30 -3.18 N2 Pressure 0.0 atm, phi 1.000 + NH3(g) -7.61 -5.84 1.77 NH3 + O2(g) -70.55 -73.44 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 8. + +Using solution 1. Solution after simulation 1. +Using gas phase 1. Fixed-pressure gas phase +Using reaction 1. + +Reaction 1. + + 6.400e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + CH2O(NH3)0.07 1.00000 + + Relative + Element moles + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 1.10 atmospheres (Peng-Robinson calculation) + Gas volume: 1.13e+00 liters + Molar volume: 2.22e+01 liters/mole + P * Vm / RT: 0.99636 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CH4(g) -0.17 6.818e-01 0.998 0.000e+00 3.152e-02 3.152e-02 +CO2(g) -0.43 3.697e-01 0.994 0.000e+00 1.709e-02 1.709e-02 +H2O(g) -1.50 3.162e-02 0.993 0.000e+00 1.462e-03 1.462e-03 +N2(g) -1.77 1.682e-02 1.000 0.000e+00 7.776e-04 7.776e-04 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 2.146e-02 2.145e-02 + Ca 2.502e-03 2.502e-03 + N 2.925e-03 2.925e-03 + +----------------------------Description of solution---------------------------- + + pH = 6.101 Charge balance + pe = -2.918 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 552 + Density (g/cm³) = 0.99763 + Volume (L) = 1.00348 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.010e-02 + Mass of water (kg) = 9.999e-01 + Total alkalinity (eq/kg) = 7.907e-03 + Total CO2 (mol/kg) = 2.039e-02 + Temperature (°C) = 25.00 + Pressure (atm) = 1.10 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 20 + Total H = 1.110249e+02 + Total O = 5.554921e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 8.688e-07 7.932e-07 -6.061 -6.101 -0.040 0.00 + OH- 1.418e-08 1.276e-08 -7.848 -7.894 -0.046 -4.03 + H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 18.07 +C(-4) 1.071e-03 + CH4 1.071e-03 1.073e-03 -2.970 -2.969 0.001 35.46 +C(4) 2.039e-02 + CO2 1.248e-02 1.251e-02 -1.904 -1.903 0.001 34.43 + HCO3- 7.748e-03 7.009e-03 -2.111 -2.154 -0.043 24.77 + CaHCO3+ 1.550e-04 1.405e-04 -3.810 -3.852 -0.043 9.72 + (CO2)2 2.864e-06 2.870e-06 -5.543 -5.542 0.001 68.87 + CaCO3 1.091e-06 1.093e-06 -5.962 -5.961 0.001 -14.60 + CO3-2 6.186e-07 4.144e-07 -6.209 -6.383 -0.174 -5.01 +Ca 2.502e-03 + Ca+2 2.346e-03 1.571e-03 -2.630 -2.804 -0.174 -17.93 + CaHCO3+ 1.550e-04 1.405e-04 -3.810 -3.852 -0.043 9.72 + CaCO3 1.091e-06 1.093e-06 -5.962 -5.961 0.001 -14.60 + CaOH+ 3.643e-10 3.284e-10 -9.439 -9.484 -0.045 (0) +H(0) 6.106e-10 + H2 3.053e-10 3.060e-10 -9.515 -9.514 0.001 28.61 +N(-3) 2.903e-03 + NH4+ 2.901e-03 2.601e-03 -2.537 -2.585 -0.047 (0) + NH3 1.864e-06 1.869e-06 -5.729 -5.728 0.001 (0) +N(0) 2.240e-05 + N2 1.120e-05 1.123e-05 -4.951 -4.950 0.001 29.29 +N(3) 0.000e+00 + NO2- 0.000e+00 0.000e+00 -61.752 -61.798 -0.047 25.03 +N(5) 0.000e+00 + NO3- 0.000e+00 0.000e+00 -83.958 -84.004 -0.047 29.55 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -73.353 -73.352 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Aragonite -0.85 -9.19 -8.34 CaCO3 + Calcite -0.71 -9.19 -8.48 CaCO3 + CH4(g) -0.17 -2.97 -2.80 CH4 Pressure 0.7 atm, phi 0.998 + CO2(g) -0.43 -1.90 -1.47 CO2 Pressure 0.4 atm, phi 0.994 + H2(g) -6.41 -9.51 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.993 + N2(g) -1.77 -4.95 -3.18 N2 Pressure 0.0 atm, phi 1.000 + NH3(g) -7.50 -5.73 1.77 NH3 + O2(g) -70.46 -73.35 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 9. + +Using solution 1. Solution after simulation 1. +Using gas phase 1. Fixed-pressure gas phase +Using reaction 1. + +Reaction 1. + + 1.250e-01 moles of the following reaction have been added: + + Relative + Reactant moles + + CH2O(NH3)0.07 1.00000 + + Relative + Element moles + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 1.10 atmospheres (Peng-Robinson calculation) + Gas volume: 2.51e+00 liters + Molar volume: 2.22e+01 liters/mole + P * Vm / RT: 0.99620 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CH4(g) -0.21 6.176e-01 0.998 0.000e+00 6.350e-02 6.350e-02 +CO2(g) -0.37 4.254e-01 0.994 0.000e+00 4.374e-02 4.374e-02 +H2O(g) -1.50 3.163e-02 0.993 0.000e+00 3.252e-03 3.252e-03 +N2(g) -1.60 2.536e-02 1.001 0.000e+00 2.607e-03 2.607e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 2.383e-02 2.383e-02 + Ca 2.502e-03 2.502e-03 + N 3.536e-03 3.535e-03 + +----------------------------Description of solution---------------------------- + + pH = 6.071 Charge balance + pe = -2.875 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 574 + Density (g/cm³) = 0.99768 + Volume (L) = 1.00356 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 1.068e-02 + Mass of water (kg) = 9.999e-01 + Total alkalinity (eq/kg) = 8.506e-03 + Total CO2 (mol/kg) = 2.286e-02 + Temperature (°C) = 25.00 + Pressure (atm) = 1.10 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 21 + Total H = 1.110282e+02 + Total O = 5.555513e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 9.329e-07 8.501e-07 -6.030 -6.071 -0.040 0.00 + OH- 1.326e-08 1.190e-08 -7.877 -7.924 -0.047 -4.03 + H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 18.07 +C(-4) 9.698e-04 + CH4 9.698e-04 9.722e-04 -3.013 -3.012 0.001 35.46 +C(4) 2.286e-02 + CO2 1.435e-02 1.439e-02 -1.843 -1.842 0.001 34.43 + HCO3- 8.337e-03 7.525e-03 -2.079 -2.124 -0.045 24.77 + CaHCO3+ 1.645e-04 1.487e-04 -3.784 -3.828 -0.044 9.73 + (CO2)2 3.790e-06 3.800e-06 -5.421 -5.420 0.001 68.87 + CaCO3 1.078e-06 1.080e-06 -5.967 -5.966 0.001 -14.60 + CO3-2 6.257e-07 4.151e-07 -6.204 -6.382 -0.178 -5.00 +Ca 2.502e-03 + Ca+2 2.337e-03 1.549e-03 -2.631 -2.810 -0.178 -17.92 + CaHCO3+ 1.645e-04 1.487e-04 -3.784 -3.828 -0.044 9.73 + CaCO3 1.078e-06 1.080e-06 -5.967 -5.966 0.001 -14.60 + CaOH+ 3.362e-10 3.023e-10 -9.473 -9.520 -0.046 (0) +H(0) 5.750e-10 + H2 2.875e-10 2.882e-10 -9.541 -9.540 0.001 28.61 +N(-3) 3.502e-03 + NH4+ 3.500e-03 3.129e-03 -2.456 -2.505 -0.049 (0) + NH3 2.093e-06 2.098e-06 -5.679 -5.678 0.001 (0) +N(0) 3.377e-05 + N2 1.689e-05 1.693e-05 -4.772 -4.771 0.001 29.29 +N(3) 0.000e+00 + NO2- 0.000e+00 0.000e+00 -61.652 -61.700 -0.048 25.03 +N(5) 0.000e+00 + NO3- 0.000e+00 0.000e+00 -83.832 -83.880 -0.048 29.56 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -73.301 -73.300 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Aragonite -0.86 -9.19 -8.34 CaCO3 + Calcite -0.71 -9.19 -8.48 CaCO3 + CH4(g) -0.21 -3.01 -2.80 CH4 Pressure 0.6 atm, phi 0.998 + CO2(g) -0.37 -1.84 -1.47 CO2 Pressure 0.4 atm, phi 0.994 + H2(g) -6.44 -9.54 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.993 + N2(g) -1.60 -4.77 -3.18 N2 Pressure 0.0 atm, phi 1.001 + NH3(g) -7.45 -5.68 1.77 NH3 + O2(g) -70.41 -73.30 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 10. + +Using solution 1. Solution after simulation 1. +Using gas phase 1. Fixed-pressure gas phase +Using reaction 1. + +Reaction 1. + + 2.500e-01 moles of the following reaction have been added: + + Relative + Reactant moles + + CH2O(NH3)0.07 1.00000 + + Relative + Element moles + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 1.10 atmospheres (Peng-Robinson calculation) + Gas volume: 5.42e+00 liters + Molar volume: 2.22e+01 liters/mole + P * Vm / RT: 0.99611 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CH4(g) -0.24 5.807e-01 0.998 0.000e+00 1.292e-01 1.292e-01 +CO2(g) -0.34 4.570e-01 0.994 0.000e+00 1.017e-01 1.017e-01 +H2O(g) -1.50 3.163e-02 0.993 0.000e+00 7.040e-03 7.040e-03 +N2(g) -1.51 3.067e-02 1.001 0.000e+00 6.826e-03 6.826e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 2.515e-02 2.515e-02 + Ca 2.502e-03 2.502e-03 + N 3.849e-03 3.849e-03 + +----------------------------Description of solution---------------------------- + + pH = 6.054 Charge balance + pe = -2.852 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 585 + Density (g/cm³) = 0.99771 + Volume (L) = 1.00364 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 1.097e-02 + Mass of water (kg) = 9.999e-01 + Total alkalinity (eq/kg) = 8.812e-03 + Total CO2 (mol/kg) = 2.424e-02 + Temperature (°C) = 25.00 + Pressure (atm) = 1.10 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 20 + Total H = 1.110340e+02 + Total O = 5.556042e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 9.693e-07 8.824e-07 -6.014 -6.054 -0.041 0.00 + OH- 1.280e-08 1.147e-08 -7.893 -7.941 -0.048 -4.03 + H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 18.07 +C(-4) 9.118e-04 + CH4 9.118e-04 9.141e-04 -3.040 -3.039 0.001 35.46 +C(4) 2.424e-02 + CO2 1.542e-02 1.546e-02 -1.812 -1.811 0.001 34.43 + HCO3- 8.638e-03 7.787e-03 -2.064 -2.109 -0.045 24.78 + CaHCO3+ 1.693e-04 1.529e-04 -3.771 -3.816 -0.044 9.73 + (CO2)2 4.374e-06 4.385e-06 -5.359 -5.358 0.001 68.87 + CaCO3 1.067e-06 1.070e-06 -5.972 -5.971 0.001 -14.60 + CO3-2 6.268e-07 4.139e-07 -6.203 -6.383 -0.180 -4.99 +Ca 2.502e-03 + Ca+2 2.332e-03 1.539e-03 -2.632 -2.813 -0.181 -17.91 + CaHCO3+ 1.693e-04 1.529e-04 -3.771 -3.816 -0.044 9.73 + CaCO3 1.067e-06 1.070e-06 -5.972 -5.971 0.001 -14.60 + CaOH+ 3.221e-10 2.892e-10 -9.492 -9.539 -0.047 (0) +H(0) 5.561e-10 + H2 2.781e-10 2.788e-10 -9.556 -9.555 0.001 28.61 +N(-3) 3.808e-03 + NH4+ 3.806e-03 3.398e-03 -2.420 -2.469 -0.049 (0) + NH3 2.189e-06 2.195e-06 -5.660 -5.659 0.001 (0) +N(0) 4.085e-05 + N2 2.042e-05 2.047e-05 -4.690 -4.689 0.001 29.29 +N(3) 0.000e+00 + NO2- 0.000e+00 0.000e+00 -61.605 -61.653 -0.048 25.04 +N(5) 0.000e+00 + NO3- 0.000e+00 0.000e+00 -83.771 -83.819 -0.048 29.56 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -73.272 -73.271 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Aragonite -0.86 -9.20 -8.34 CaCO3 + Calcite -0.72 -9.20 -8.48 CaCO3 + CH4(g) -0.24 -3.04 -2.80 CH4 Pressure 0.6 atm, phi 0.998 + CO2(g) -0.34 -1.81 -1.47 CO2 Pressure 0.5 atm, phi 0.994 + H2(g) -6.45 -9.55 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.993 + N2(g) -1.51 -4.69 -3.18 N2 Pressure 0.0 atm, phi 1.001 + NH3(g) -7.43 -5.66 1.77 NH3 + O2(g) -70.38 -73.27 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 11. + +Using solution 1. Solution after simulation 1. +Using gas phase 1. Fixed-pressure gas phase +Using reaction 1. + +Reaction 1. + + 5.000e-01 moles of the following reaction have been added: + + Relative + Reactant moles + + CH2O(NH3)0.07 1.00000 + + Relative + Element moles + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 1.10 atmospheres (Peng-Robinson calculation) + Gas volume: 1.13e+01 liters + Molar volume: 2.22e+01 liters/mole + P * Vm / RT: 0.99606 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CH4(g) -0.25 5.619e-01 0.998 0.000e+00 2.608e-01 2.608e-01 +CO2(g) -0.33 4.730e-01 0.994 0.000e+00 2.195e-01 2.195e-01 +H2O(g) -1.50 3.164e-02 0.993 0.000e+00 1.468e-02 1.468e-02 +N2(g) -1.48 3.341e-02 1.001 0.000e+00 1.550e-02 1.550e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 2.580e-02 2.580e-02 + Ca 2.502e-03 2.502e-03 + N 3.996e-03 3.996e-03 + +----------------------------Description of solution---------------------------- + + pH = 6.046 Charge balance + pe = -2.840 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 590 + Density (g/cm³) = 0.99772 + Volume (L) = 1.00376 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 1.111e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 8.955e-03 + Total CO2 (mol/kg) = 2.492e-02 + Temperature (°C) = 25.00 + Pressure (atm) = 1.10 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 24 + Total H = 1.110450e+02 + Total O = 5.556716e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 9.882e-07 8.992e-07 -6.005 -6.046 -0.041 0.00 + OH- 1.256e-08 1.125e-08 -7.901 -7.949 -0.048 -4.03 + H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 18.07 +C(-4) 8.824e-04 + CH4 8.824e-04 8.846e-04 -3.054 -3.053 0.001 35.46 +C(4) 2.492e-02 + CO2 1.596e-02 1.600e-02 -1.797 -1.796 0.001 34.43 + HCO3- 8.779e-03 7.910e-03 -2.057 -2.102 -0.045 24.78 + CaHCO3+ 1.715e-04 1.548e-04 -3.766 -3.810 -0.045 9.73 + (CO2)2 4.686e-06 4.698e-06 -5.329 -5.328 0.001 68.87 + CaCO3 1.060e-06 1.063e-06 -5.975 -5.973 0.001 -14.60 + CO3-2 6.261e-07 4.126e-07 -6.203 -6.384 -0.181 -4.99 +Ca 2.502e-03 + Ca+2 2.329e-03 1.534e-03 -2.633 -2.814 -0.181 -17.91 + CaHCO3+ 1.715e-04 1.548e-04 -3.766 -3.810 -0.045 9.73 + CaCO3 1.060e-06 1.063e-06 -5.975 -5.973 0.001 -14.60 + CaOH+ 3.152e-10 2.829e-10 -9.501 -9.548 -0.047 (0) +H(0) 5.469e-10 + H2 2.734e-10 2.741e-10 -9.563 -9.562 0.001 28.61 +N(-3) 3.951e-03 + NH4+ 3.949e-03 3.524e-03 -2.403 -2.453 -0.049 (0) + NH3 2.228e-06 2.233e-06 -5.652 -5.651 0.001 (0) +N(0) 4.449e-05 + N2 2.224e-05 2.230e-05 -4.653 -4.652 0.001 29.29 +N(3) 0.000e+00 + NO2- 0.000e+00 0.000e+00 -61.583 -61.632 -0.049 25.04 +N(5) 0.000e+00 + NO3- 0.000e+00 0.000e+00 -83.742 -83.790 -0.049 29.56 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -73.258 -73.256 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Aragonite -0.86 -9.20 -8.34 CaCO3 + Calcite -0.72 -9.20 -8.48 CaCO3 + CH4(g) -0.25 -3.05 -2.80 CH4 Pressure 0.6 atm, phi 0.998 + CO2(g) -0.33 -1.80 -1.47 CO2 Pressure 0.5 atm, phi 0.994 + H2(g) -6.46 -9.56 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.993 + N2(g) -1.48 -4.65 -3.18 N2 Pressure 0.0 atm, phi 1.001 + NH3(g) -7.42 -5.65 1.77 NH3 + O2(g) -70.36 -73.26 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 12. + +Using solution 1. Solution after simulation 1. +Using gas phase 1. Fixed-pressure gas phase +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CH2O(NH3)0.07 1.00000 + + Relative + Element moles + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 1.10 atmospheres (Peng-Robinson calculation) + Gas volume: 2.31e+01 liters + Molar volume: 2.22e+01 liters/mole + P * Vm / RT: 0.99604 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CH4(g) -0.26 5.526e-01 0.998 0.000e+00 5.239e-01 5.239e-01 +CO2(g) -0.32 4.810e-01 0.994 0.000e+00 4.561e-01 4.561e-01 +H2O(g) -1.50 3.164e-02 0.993 0.000e+00 3.000e-02 3.000e-02 +N2(g) -1.46 3.477e-02 1.001 0.000e+00 3.297e-02 3.297e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 2.612e-02 2.613e-02 + Ca 2.501e-03 2.502e-03 + N 4.066e-03 4.067e-03 + +----------------------------Description of solution---------------------------- + + pH = 6.042 Charge balance + pe = -2.834 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 593 + Density (g/cm³) = 0.99773 + Volume (L) = 1.00397 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 1.118e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 9.023e-03 + Total CO2 (mol/kg) = 2.526e-02 + Temperature (°C) = 25.00 + Pressure (atm) = 1.10 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 23 + Total H = 1.110669e+02 + Total O = 5.557873e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 9.978e-07 9.078e-07 -6.001 -6.042 -0.041 0.00 + OH- 1.245e-08 1.115e-08 -7.905 -7.953 -0.048 -4.03 + H2O 5.551e+01 9.994e-01 1.744 -0.000 0.000 18.07 +C(-4) 8.676e-04 + CH4 8.676e-04 8.699e-04 -3.062 -3.061 0.001 35.46 +C(4) 2.526e-02 + CO2 1.623e-02 1.627e-02 -1.790 -1.789 0.001 34.43 + HCO3- 8.846e-03 7.968e-03 -2.053 -2.099 -0.045 24.78 + CaHCO3+ 1.725e-04 1.556e-04 -3.763 -3.808 -0.045 9.73 + (CO2)2 4.845e-06 4.858e-06 -5.315 -5.314 0.001 68.87 + CaCO3 1.056e-06 1.059e-06 -5.976 -5.975 0.001 -14.60 + CO3-2 6.254e-07 4.117e-07 -6.204 -6.385 -0.182 -4.99 +Ca 2.501e-03 + Ca+2 2.328e-03 1.531e-03 -2.633 -2.815 -0.182 -17.91 + CaHCO3+ 1.725e-04 1.556e-04 -3.763 -3.808 -0.045 9.73 + CaCO3 1.056e-06 1.059e-06 -5.976 -5.975 0.001 -14.60 + CaOH+ 3.118e-10 2.798e-10 -9.506 -9.553 -0.047 (0) +H(0) 5.423e-10 + H2 2.711e-10 2.718e-10 -9.567 -9.566 0.001 28.61 +N(-3) 4.020e-03 + NH4+ 4.018e-03 3.584e-03 -2.396 -2.446 -0.050 (0) + NH3 2.244e-06 2.250e-06 -5.649 -5.648 0.001 (0) +N(0) 4.630e-05 + N2 2.315e-05 2.321e-05 -4.635 -4.634 0.001 29.29 +N(3) 0.000e+00 + NO2- 0.000e+00 0.000e+00 -61.573 -61.622 -0.049 25.04 +N(5) 0.000e+00 + NO3- 0.000e+00 0.000e+00 -83.728 -83.777 -0.049 29.56 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -73.250 -73.249 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Aragonite -0.86 -9.20 -8.34 CaCO3 + Calcite -0.72 -9.20 -8.48 CaCO3 + CH4(g) -0.26 -3.06 -2.80 CH4 Pressure 0.6 atm, phi 0.998 + CO2(g) -0.32 -1.79 -1.47 CO2 Pressure 0.5 atm, phi 0.994 + H2(g) -6.46 -9.57 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.993 + N2(g) -1.46 -4.63 -3.18 N2 Pressure 0.0 atm, phi 1.001 + NH3(g) -7.42 -5.65 1.77 NH3 + O2(g) -70.36 -73.25 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 3. +------------------------------------ + + USE solution 1 + USE reaction 1 + GAS_PHASE 1 Fixed volume gas phase + fixed_volume + volume 23.19 + CO2(g) 0.0 + CH4(g) 0.0 + N2(g) 0.0 + H2O(g) 0.0 + equilibrate 1 + USER_GRAPH 1 + -headings Fixed_Volume: CH4 CO2 N2 H2O + -start + 10 mM_OM = RXN * 1e3 + 20 PLOT_XY -10, -10, line_width = 0, symbol_size = 0 + 30 PLOT_XY mM_OM, SI("CH4(g)"), color = Black, symbol = Circle + 40 PLOT_XY mM_OM, SI("CO2(g)"), color = Red, symbol = Circle + 50 PLOT_XY mM_OM, SI("N2(g)"), color = Teal, symbol = Circle + 60 PLOT_XY mM_OM, SI("H2O(g)"), color = Blue, symbol = Circle, symbol_size = 5 + -end + USER_GRAPH 2 + -headings Fixed_V:...Pressure Fixed_V:...Volume + -start + 10 mM_OM = RXN * 1e3 + 20 tot_p = SR("CH4(g)") + SR("CO2(g)") + SR("N2(g)") + SR("H2O(g)") + 30 PLOT_XY mM_OM, LOG10(tot_p), color = Magenta, symbol = Circle + 40 PLOT_XY mM_OM, 23.19, color = Cyan, line_width = 1 symbol = Circle, y_axis = 2 + -end + END +-------------------------------------------------------- +Beginning of initial gas_phase-composition calculations. +-------------------------------------------------------- + +Gas_Phase 1. Fixed volume gas phase + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 0.06 atmospheres + Gas volume: 2.32e+01 liters + Molar volume: 3.88e+02 liters/mole + + Moles in gas + ---------------------------------- +Component log P P Initial Final Delta + +CH4(g) -21.55 2.822e-22 2.675e-22 2.675e-22 0.000e+00 +CO2(g) -1.50 3.162e-02 2.997e-02 2.997e-02 0.000e+00 +H2O(g) -1.50 3.141e-02 2.977e-02 2.977e-02 0.000e+00 +N2(g) -99.99 0.000e+00 0.000e+00 0.000e+00 0.000e+00 + +WARNING: While initializing gas phase composition by equilibrating: + Found definitions of gas` critical temperature and pressure. + Going to use Peng-Robinson in subsequent calculations. + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 1. +Using gas phase 1. Gas phase after simulation 3. +Using reaction 1. + +Reaction 1. + + 1.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + CH2O(NH3)0.07 1.00000 + + Relative + Element moles + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 0.06 atmospheres (Peng-Robinson calculation) + Gas volume: 2.32e+01 liters + Molar volume: 3.81e+02 liters/mole + P * Vm / RT: 0.99943 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CH4(g) -3.26 5.527e-04 1.000 2.675e-22 5.242e-04 5.242e-04 +CO2(g) -1.49 3.208e-02 1.000 2.997e-02 3.042e-02 4.563e-04 +H2O(g) -1.50 3.144e-02 0.999 2.977e-02 2.982e-02 4.337e-05 +N2(g) -4.45 3.524e-05 1.000 0.000e+00 3.342e-05 3.342e-05 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 6.089e-03 6.089e-03 + Ca 2.502e-03 2.502e-03 + N 3.155e-06 3.155e-06 + +----------------------------Description of solution---------------------------- + + pH = 6.965 Charge balance + pe = -3.529 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 444 + Density (g/cm³) = 0.99734 + Volume (L) = 1.00308 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 7.286e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 5.007e-03 + Total CO2 (mol/kg) = 6.089e-03 + Temperature (°C) = 25.00 + Pressure (atm) = 0.06 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 31 + Total H = 1.110125e+02 + Total O = 5.552090e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.174e-07 1.084e-07 -6.930 -6.965 -0.035 0.00 + OH- 1.023e-07 9.338e-08 -6.990 -7.030 -0.040 -4.05 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +C(-4) 8.710e-07 + CH4 8.710e-07 8.724e-07 -6.060 -6.059 0.001 35.45 +C(4) 6.089e-03 + HCO3- 4.886e-03 4.478e-03 -2.311 -2.349 -0.038 24.75 + CO2 1.090e-03 1.091e-03 -2.963 -2.962 0.001 34.43 + CaHCO3+ 1.050e-04 9.640e-05 -3.979 -4.016 -0.037 9.71 + CaCO3 5.483e-06 5.493e-06 -5.261 -5.260 0.001 -14.61 + CO3-2 2.745e-06 1.938e-06 -5.561 -5.713 -0.151 -5.08 + (CO2)2 2.182e-08 2.186e-08 -7.661 -7.660 0.001 68.87 +Ca 2.502e-03 + Ca+2 2.392e-03 1.687e-03 -2.621 -2.773 -0.152 -17.98 + CaHCO3+ 1.050e-04 9.640e-05 -3.979 -4.016 -0.037 9.71 + CaCO3 5.483e-06 5.493e-06 -5.261 -5.260 0.001 -14.61 + CaOH+ 2.826e-09 2.583e-09 -8.549 -8.588 -0.039 (0) +H(0) 1.898e-10 + H2 9.492e-11 9.508e-11 -10.023 -10.022 0.001 28.61 +N(-3) 3.108e-06 + NH4+ 3.094e-06 2.817e-06 -5.510 -5.550 -0.041 (0) + NH3 1.479e-08 1.481e-08 -7.830 -7.829 0.001 (0) +N(0) 4.697e-08 + N2 2.348e-08 2.352e-08 -7.629 -7.629 0.001 29.29 +N(3) 0.000e+00 + NO2- 0.000e+00 0.000e+00 -61.471 -61.511 -0.040 25.02 +N(5) 0.000e+00 + NO3- 0.000e+00 0.000e+00 -83.169 -83.210 -0.040 29.54 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -72.337 -72.336 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 0 atm) + + Aragonite -0.15 -8.49 -8.34 CaCO3 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -3.26 -6.06 -2.80 CH4 Pressure 0.0 atm, phi 1.000 + CO2(g) -1.49 -2.96 -1.47 CO2 Pressure 0.0 atm, phi 1.000 + H2(g) -6.92 -10.02 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999 + N2(g) -4.45 -7.63 -3.18 N2 Pressure 0.0 atm, phi 1.000 + NH3(g) -9.60 -7.83 1.77 NH3 + O2(g) -69.44 -72.34 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 2. + +Using solution 1. Solution after simulation 1. +Using gas phase 1. Gas phase after simulation 3. +Using reaction 1. + +Reaction 1. + + 2.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + CH2O(NH3)0.07 1.00000 + + Relative + Element moles + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 0.07 atmospheres (Peng-Robinson calculation) + Gas volume: 2.32e+01 liters + Molar volume: 3.75e+02 liters/mole + P * Vm / RT: 0.99943 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CH4(g) -2.96 1.106e-03 1.000 2.675e-22 1.049e-03 1.049e-03 +CO2(g) -1.49 3.256e-02 1.000 2.997e-02 3.088e-02 9.119e-04 +H2O(g) -1.50 3.144e-02 0.999 2.977e-02 2.982e-02 4.366e-05 +N2(g) -4.15 7.072e-05 1.000 0.000e+00 6.707e-05 6.707e-05 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 6.109e-03 6.109e-03 + Ca 2.502e-03 2.502e-03 + N 5.855e-06 5.855e-06 + +----------------------------Description of solution---------------------------- + + pH = 6.959 Charge balance + pe = -3.560 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 444 + Density (g/cm³) = 0.99734 + Volume (L) = 1.00308 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 7.288e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 5.010e-03 + Total CO2 (mol/kg) = 6.108e-03 + Temperature (°C) = 25.00 + Pressure (atm) = 0.07 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 26 + Total H = 1.110126e+02 + Total O = 5.552099e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.191e-07 1.099e-07 -6.924 -6.959 -0.035 0.00 + OH- 1.009e-07 9.206e-08 -6.996 -7.036 -0.040 -4.05 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +C(-4) 1.742e-06 + CH4 1.742e-06 1.745e-06 -5.759 -5.758 0.001 35.45 +C(4) 6.108e-03 + HCO3- 4.889e-03 4.481e-03 -2.311 -2.349 -0.038 24.75 + CO2 1.106e-03 1.108e-03 -2.956 -2.956 0.001 34.43 + CaHCO3+ 1.051e-04 9.645e-05 -3.978 -4.016 -0.037 9.71 + CaCO3 5.408e-06 5.417e-06 -5.267 -5.266 0.001 -14.61 + CO3-2 2.708e-06 1.912e-06 -5.567 -5.719 -0.151 -5.08 + (CO2)2 2.248e-08 2.252e-08 -7.648 -7.647 0.001 68.87 +Ca 2.502e-03 + Ca+2 2.392e-03 1.687e-03 -2.621 -2.773 -0.152 -17.98 + CaHCO3+ 1.051e-04 9.645e-05 -3.978 -4.016 -0.037 9.71 + CaCO3 5.408e-06 5.417e-06 -5.267 -5.266 0.001 -14.61 + CaOH+ 2.786e-09 2.546e-09 -8.555 -8.594 -0.039 (0) +H(0) 2.249e-10 + H2 1.125e-10 1.127e-10 -9.949 -9.948 0.001 28.61 +N(-3) 5.761e-06 + NH4+ 5.734e-06 5.221e-06 -5.242 -5.282 -0.041 (0) + NH3 2.702e-08 2.706e-08 -7.568 -7.568 0.001 (0) +N(0) 9.425e-08 + N2 4.713e-08 4.720e-08 -7.327 -7.326 0.001 29.29 +N(3) 0.000e+00 + NO2- 0.000e+00 0.000e+00 -61.437 -61.477 -0.040 25.02 +N(5) 0.000e+00 + NO3- 0.000e+00 0.000e+00 -83.209 -83.249 -0.040 29.54 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -72.484 -72.484 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 0 atm) + + Aragonite -0.16 -8.49 -8.34 CaCO3 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -2.96 -5.76 -2.80 CH4 Pressure 0.0 atm, phi 1.000 + CO2(g) -1.49 -2.96 -1.47 CO2 Pressure 0.0 atm, phi 1.000 + H2(g) -6.85 -9.95 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999 + N2(g) -4.15 -7.33 -3.18 N2 Pressure 0.0 atm, phi 1.000 + NH3(g) -9.34 -7.57 1.77 NH3 + O2(g) -69.59 -72.48 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 3. + +Using solution 1. Solution after simulation 1. +Using gas phase 1. Gas phase after simulation 3. +Using reaction 1. + +Reaction 1. + + 3.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + CH2O(NH3)0.07 1.00000 + + Relative + Element moles + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 0.07 atmospheres (Peng-Robinson calculation) + Gas volume: 2.32e+01 liters + Molar volume: 3.69e+02 liters/mole + P * Vm / RT: 0.99943 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CH4(g) -2.78 1.659e-03 1.000 2.675e-22 1.573e-03 1.573e-03 +CO2(g) -1.48 3.304e-02 1.000 2.997e-02 3.134e-02 1.368e-03 +H2O(g) -1.50 3.144e-02 0.999 2.977e-02 2.982e-02 4.396e-05 +N2(g) -3.97 1.063e-04 1.000 0.000e+00 1.008e-04 1.008e-04 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 6.129e-03 6.129e-03 + Ca 2.502e-03 2.502e-03 + N 8.434e-06 8.433e-06 + +----------------------------Description of solution---------------------------- + + pH = 6.953 Charge balance + pe = -3.575 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 444 + Density (g/cm³) = 0.99734 + Volume (L) = 1.00308 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 7.291e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 5.012e-03 + Total CO2 (mol/kg) = 6.127e-03 + Temperature (°C) = 25.00 + Pressure (atm) = 0.07 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 31 + Total H = 1.110127e+02 + Total O = 5.552108e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.208e-07 1.115e-07 -6.918 -6.953 -0.035 0.00 + OH- 9.945e-08 9.077e-08 -7.002 -7.042 -0.040 -4.05 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +C(-4) 2.613e-06 + CH4 2.613e-06 2.618e-06 -5.583 -5.582 0.001 35.45 +C(4) 6.127e-03 + HCO3- 4.891e-03 4.483e-03 -2.311 -2.348 -0.038 24.75 + CO2 1.122e-03 1.124e-03 -2.950 -2.949 0.001 34.43 + CaHCO3+ 1.051e-04 9.649e-05 -3.978 -4.016 -0.037 9.71 + CaCO3 5.335e-06 5.344e-06 -5.273 -5.272 0.001 -14.61 + CO3-2 2.672e-06 1.886e-06 -5.573 -5.725 -0.151 -5.08 + (CO2)2 2.315e-08 2.319e-08 -7.635 -7.635 0.001 68.87 +Ca 2.502e-03 + Ca+2 2.392e-03 1.687e-03 -2.621 -2.773 -0.152 -17.98 + CaHCO3+ 1.051e-04 9.649e-05 -3.978 -4.016 -0.037 9.71 + CaCO3 5.335e-06 5.344e-06 -5.273 -5.272 0.001 -14.61 + CaOH+ 2.747e-09 2.511e-09 -8.561 -8.600 -0.039 (0) +H(0) 2.480e-10 + H2 1.240e-10 1.242e-10 -9.907 -9.906 0.001 28.61 +N(-3) 8.292e-06 + NH4+ 8.254e-06 7.515e-06 -5.083 -5.124 -0.041 (0) + NH3 3.835e-08 3.841e-08 -7.416 -7.416 0.001 (0) +N(0) 1.416e-07 + N2 7.081e-08 7.093e-08 -7.150 -7.149 0.001 29.29 +N(3) 0.000e+00 + NO2- 0.000e+00 0.000e+00 -61.418 -61.458 -0.040 25.02 +N(5) 0.000e+00 + NO3- 0.000e+00 0.000e+00 -83.232 -83.273 -0.040 29.54 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -72.569 -72.569 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 0 atm) + + Aragonite -0.16 -8.50 -8.34 CaCO3 + Calcite -0.02 -8.50 -8.48 CaCO3 + CH4(g) -2.78 -5.58 -2.80 CH4 Pressure 0.0 atm, phi 1.000 + CO2(g) -1.48 -2.95 -1.47 CO2 Pressure 0.0 atm, phi 1.000 + H2(g) -6.80 -9.91 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999 + N2(g) -3.97 -7.15 -3.18 N2 Pressure 0.0 atm, phi 1.000 + NH3(g) -9.19 -7.42 1.77 NH3 + O2(g) -69.68 -72.57 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 4. + +Using solution 1. Solution after simulation 1. +Using gas phase 1. Gas phase after simulation 3. +Using reaction 1. + +Reaction 1. + + 4.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + CH2O(NH3)0.07 1.00000 + + Relative + Element moles + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 0.07 atmospheres (Peng-Robinson calculation) + Gas volume: 2.32e+01 liters + Molar volume: 3.63e+02 liters/mole + P * Vm / RT: 0.99943 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CH4(g) -2.66 2.212e-03 1.000 2.675e-22 2.097e-03 2.097e-03 +CO2(g) -1.47 3.352e-02 1.000 2.997e-02 3.179e-02 1.823e-03 +H2O(g) -1.50 3.144e-02 0.999 2.977e-02 2.982e-02 4.426e-05 +N2(g) -3.85 1.418e-04 1.000 0.000e+00 1.345e-04 1.345e-04 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 6.149e-03 6.149e-03 + Ca 2.502e-03 2.502e-03 + N 1.095e-05 1.095e-05 + +----------------------------Description of solution---------------------------- + + pH = 6.947 Charge balance + pe = -3.584 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 444 + Density (g/cm³) = 0.99734 + Volume (L) = 1.00308 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 7.293e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 5.015e-03 + Total CO2 (mol/kg) = 6.145e-03 + Temperature (°C) = 25.00 + Pressure (atm) = 0.07 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 29 + Total H = 1.110128e+02 + Total O = 5.552117e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.225e-07 1.131e-07 -6.912 -6.947 -0.035 0.00 + OH- 9.808e-08 8.951e-08 -7.008 -7.048 -0.040 -4.05 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +C(-4) 3.485e-06 + CH4 3.485e-06 3.491e-06 -5.458 -5.457 0.001 35.45 +C(4) 6.145e-03 + HCO3- 4.894e-03 4.486e-03 -2.310 -2.348 -0.038 24.75 + CO2 1.138e-03 1.140e-03 -2.944 -2.943 0.001 34.43 + CaHCO3+ 1.052e-04 9.654e-05 -3.978 -4.015 -0.037 9.71 + CaCO3 5.264e-06 5.273e-06 -5.279 -5.278 0.001 -14.61 + CO3-2 2.636e-06 1.861e-06 -5.579 -5.730 -0.151 -5.08 + (CO2)2 2.383e-08 2.387e-08 -7.623 -7.622 0.001 68.87 +Ca 2.502e-03 + Ca+2 2.392e-03 1.687e-03 -2.621 -2.773 -0.152 -17.98 + CaHCO3+ 1.052e-04 9.654e-05 -3.978 -4.015 -0.037 9.71 + CaCO3 5.264e-06 5.273e-06 -5.279 -5.278 0.001 -14.61 + CaOH+ 2.709e-09 2.476e-09 -8.567 -8.606 -0.039 (0) +H(0) 2.656e-10 + H2 1.328e-10 1.330e-10 -9.877 -9.876 0.001 28.61 +N(-3) 1.076e-05 + NH4+ 1.071e-05 9.755e-06 -4.970 -5.011 -0.041 (0) + NH3 4.909e-08 4.917e-08 -7.309 -7.308 0.001 (0) +N(0) 1.890e-07 + N2 9.452e-08 9.468e-08 -7.024 -7.024 0.001 29.29 +N(3) 0.000e+00 + NO2- 0.000e+00 0.000e+00 -61.406 -61.446 -0.040 25.02 +N(5) 0.000e+00 + NO3- 0.000e+00 0.000e+00 -83.250 -83.290 -0.040 29.54 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -72.629 -72.628 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 0 atm) + + Aragonite -0.17 -8.50 -8.34 CaCO3 + Calcite -0.02 -8.50 -8.48 CaCO3 + CH4(g) -2.66 -5.46 -2.80 CH4 Pressure 0.0 atm, phi 1.000 + CO2(g) -1.47 -2.94 -1.47 CO2 Pressure 0.0 atm, phi 1.000 + H2(g) -6.78 -9.88 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999 + N2(g) -3.85 -7.02 -3.18 N2 Pressure 0.0 atm, phi 1.000 + NH3(g) -9.08 -7.31 1.77 NH3 + O2(g) -69.74 -72.63 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 5. + +Using solution 1. Solution after simulation 1. +Using gas phase 1. Gas phase after simulation 3. +Using reaction 1. + +Reaction 1. + + 8.000e-03 moles of the following reaction have been added: + + Relative + Reactant moles + + CH2O(NH3)0.07 1.00000 + + Relative + Element moles + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 0.07 atmospheres (Peng-Robinson calculation) + Gas volume: 2.32e+01 liters + Molar volume: 3.42e+02 liters/mole + P * Vm / RT: 0.99943 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CH4(g) -2.35 4.424e-03 1.000 2.675e-22 4.195e-03 4.195e-03 +CO2(g) -1.45 3.544e-02 1.000 2.997e-02 3.361e-02 3.647e-03 +H2O(g) -1.50 3.144e-02 0.999 2.977e-02 2.982e-02 4.546e-05 +N2(g) -3.55 2.843e-04 1.000 0.000e+00 2.696e-04 2.696e-04 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 6.228e-03 6.227e-03 + Ca 2.502e-03 2.502e-03 + N 2.079e-05 2.079e-05 + +----------------------------Description of solution---------------------------- + + pH = 6.923 Charge balance + pe = -3.595 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 445 + Density (g/cm³) = 0.99734 + Volume (L) = 1.00309 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 7.303e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 5.024e-03 + Total CO2 (mol/kg) = 6.221e-03 + Temperature (°C) = 25.00 + Pressure (atm) = 0.07 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 28 + Total H = 1.110132e+02 + Total O = 5.552152e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.292e-07 1.193e-07 -6.889 -6.923 -0.035 0.00 + OH- 9.295e-08 8.483e-08 -7.032 -7.071 -0.040 -4.05 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +C(-4) 6.970e-06 + CH4 6.970e-06 6.982e-06 -5.157 -5.156 0.001 35.45 +C(4) 6.221e-03 + HCO3- 4.904e-03 4.495e-03 -2.309 -2.347 -0.038 24.75 + CO2 1.204e-03 1.206e-03 -2.919 -2.919 0.001 34.43 + CaHCO3+ 1.054e-04 9.672e-05 -3.977 -4.014 -0.037 9.71 + CaCO3 4.998e-06 5.006e-06 -5.301 -5.300 0.001 -14.61 + CO3-2 2.504e-06 1.767e-06 -5.601 -5.753 -0.151 -5.07 + (CO2)2 2.664e-08 2.668e-08 -7.574 -7.574 0.001 68.87 +Ca 2.502e-03 + Ca+2 2.392e-03 1.687e-03 -2.621 -2.773 -0.152 -17.98 + CaHCO3+ 1.054e-04 9.672e-05 -3.977 -4.014 -0.037 9.71 + CaCO3 4.998e-06 5.006e-06 -5.301 -5.300 0.001 -14.61 + CaOH+ 2.567e-09 2.346e-09 -8.591 -8.630 -0.039 (0) +H(0) 3.114e-10 + H2 1.557e-10 1.560e-10 -9.808 -9.807 0.001 28.61 +N(-3) 2.041e-05 + NH4+ 2.033e-05 1.851e-05 -4.692 -4.733 -0.041 (0) + NH3 8.826e-08 8.841e-08 -7.054 -7.054 0.001 (0) +N(0) 3.788e-07 + N2 1.894e-07 1.897e-07 -6.723 -6.722 0.001 29.29 +N(3) 0.000e+00 + NO2- 0.000e+00 0.000e+00 -61.382 -61.422 -0.040 25.02 +N(5) 0.000e+00 + NO3- 0.000e+00 0.000e+00 -83.295 -83.335 -0.040 29.54 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -72.767 -72.766 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 0 atm) + + Aragonite -0.19 -8.53 -8.34 CaCO3 + Calcite -0.05 -8.53 -8.48 CaCO3 + CH4(g) -2.35 -5.16 -2.80 CH4 Pressure 0.0 atm, phi 1.000 + CO2(g) -1.45 -2.92 -1.47 CO2 Pressure 0.0 atm, phi 1.000 + H2(g) -6.71 -9.81 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999 + N2(g) -3.55 -6.72 -3.18 N2 Pressure 0.0 atm, phi 1.000 + NH3(g) -8.82 -7.05 1.77 NH3 + O2(g) -69.87 -72.77 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 6. + +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +Using solution 1. Solution after simulation 1. +Using gas phase 1. Gas phase after simulation 3. +Using reaction 1. + +Reaction 1. + + 1.600e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + CH2O(NH3)0.07 1.00000 + + Relative + Element moles + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 0.08 atmospheres (Peng-Robinson calculation) + Gas volume: 2.32e+01 liters + Molar volume: 3.05e+02 liters/mole + P * Vm / RT: 0.99942 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CH4(g) -2.05 8.848e-03 1.000 2.675e-22 8.391e-03 8.391e-03 +CO2(g) -1.41 3.929e-02 1.000 2.997e-02 3.726e-02 7.294e-03 +H2O(g) -1.50 3.145e-02 0.999 2.977e-02 2.982e-02 4.786e-05 +N2(g) -3.24 5.691e-04 1.000 0.000e+00 5.397e-04 5.397e-04 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 6.385e-03 6.385e-03 + Ca 2.502e-03 2.502e-03 + N 4.053e-05 4.053e-05 + +----------------------------Description of solution---------------------------- + + pH = 6.880 Charge balance + pe = -3.584 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 445 + Density (g/cm³) = 0.99734 + Volume (L) = 1.00310 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 7.323e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 5.044e-03 + Total CO2 (mol/kg) = 6.371e-03 + Temperature (°C) = 25.00 + Pressure (atm) = 0.08 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 27 + Total H = 1.110141e+02 + Total O = 5.552222e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.427e-07 1.317e-07 -6.846 -6.880 -0.035 0.00 + OH- 8.421e-08 7.685e-08 -7.075 -7.114 -0.040 -4.05 + H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 +C(-4) 1.394e-05 + CH4 1.394e-05 1.396e-05 -4.856 -4.855 0.001 35.45 +C(4) 6.371e-03 + HCO3- 4.924e-03 4.513e-03 -2.308 -2.346 -0.038 24.75 + CO2 1.334e-03 1.336e-03 -2.875 -2.874 0.001 34.43 + CaHCO3+ 1.058e-04 9.707e-05 -3.976 -4.013 -0.037 9.71 + CaCO3 4.544e-06 4.551e-06 -5.343 -5.342 0.001 -14.61 + CO3-2 2.278e-06 1.607e-06 -5.642 -5.794 -0.152 -5.07 + (CO2)2 3.273e-08 3.278e-08 -7.485 -7.484 0.001 68.87 +Ca 2.502e-03 + Ca+2 2.392e-03 1.686e-03 -2.621 -2.773 -0.152 -17.98 + CaHCO3+ 1.058e-04 9.707e-05 -3.976 -4.013 -0.037 9.71 + CaCO3 4.544e-06 4.551e-06 -5.343 -5.342 0.001 -14.61 + CaOH+ 2.324e-09 2.124e-09 -8.634 -8.673 -0.039 (0) +H(0) 3.610e-10 + H2 1.805e-10 1.808e-10 -9.744 -9.743 0.001 28.61 +N(-3) 3.977e-05 + NH4+ 3.962e-05 3.607e-05 -4.402 -4.443 -0.041 (0) + NH3 1.558e-07 1.561e-07 -6.807 -6.807 0.001 (0) +N(0) 7.584e-07 + N2 3.792e-07 3.798e-07 -6.421 -6.420 0.001 29.29 +N(3) 0.000e+00 + NO2- 0.000e+00 0.000e+00 -61.370 -61.411 -0.040 25.02 +N(5) 0.000e+00 + NO3- 0.000e+00 0.000e+00 -83.348 -83.388 -0.040 29.54 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -72.895 -72.894 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 0 atm) + + Aragonite -0.23 -8.57 -8.34 CaCO3 + Calcite -0.09 -8.57 -8.48 CaCO3 + CH4(g) -2.05 -4.85 -2.80 CH4 Pressure 0.0 atm, phi 1.000 + CO2(g) -1.41 -2.87 -1.47 CO2 Pressure 0.0 atm, phi 1.000 + H2(g) -6.64 -9.74 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999 + N2(g) -3.24 -6.42 -3.18 N2 Pressure 0.0 atm, phi 1.000 + NH3(g) -8.58 -6.81 1.77 NH3 + O2(g) -70.00 -72.89 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 7. + +Using solution 1. Solution after simulation 1. +Using gas phase 1. Gas phase after simulation 3. +Using reaction 1. + +Reaction 1. + + 3.200e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + CH2O(NH3)0.07 1.00000 + + Relative + Element moles + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 0.10 atmospheres (Peng-Robinson calculation) + Gas volume: 2.32e+01 liters + Molar volume: 2.51e+02 liters/mole + P * Vm / RT: 0.99938 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CH4(g) -1.75 1.769e-02 1.000 2.675e-22 1.678e-02 1.678e-02 +CO2(g) -1.33 4.698e-02 0.999 2.997e-02 4.455e-02 1.459e-02 +H2O(g) -1.50 3.145e-02 0.999 2.977e-02 2.983e-02 5.266e-05 +N2(g) -2.94 1.137e-03 1.000 0.000e+00 1.079e-03 1.079e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 6.702e-03 6.702e-03 + Ca 2.502e-03 2.502e-03 + N 8.234e-05 8.234e-05 + +----------------------------Description of solution---------------------------- + + pH = 6.806 Charge balance + pe = -3.538 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 447 + Density (g/cm³) = 0.99735 + Volume (L) = 1.00313 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 7.364e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 5.085e-03 + Total CO2 (mol/kg) = 6.674e-03 + Temperature (°C) = 25.00 + Pressure (atm) = 0.10 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 27 + Total H = 1.110159e+02 + Total O = 5.552363e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.692e-07 1.561e-07 -6.772 -6.806 -0.035 0.00 + OH- 7.104e-08 6.481e-08 -7.148 -7.188 -0.040 -4.05 + H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 +C(-4) 2.788e-05 + CH4 2.788e-05 2.792e-05 -4.555 -4.554 0.001 35.45 +C(4) 6.674e-03 + HCO3- 4.966e-03 4.550e-03 -2.304 -2.342 -0.038 24.75 + CO2 1.595e-03 1.598e-03 -2.797 -2.797 0.001 34.43 + CaHCO3+ 1.066e-04 9.779e-05 -3.972 -4.010 -0.037 9.71 + CaCO3 3.861e-06 3.867e-06 -5.413 -5.413 0.001 -14.61 + CO3-2 1.939e-06 1.367e-06 -5.712 -5.864 -0.152 -5.07 + (CO2)2 4.678e-08 4.686e-08 -7.330 -7.329 0.001 68.87 +Ca 2.502e-03 + Ca+2 2.392e-03 1.684e-03 -2.621 -2.774 -0.152 -17.98 + CaHCO3+ 1.066e-04 9.779e-05 -3.972 -4.010 -0.037 9.71 + CaCO3 3.861e-06 3.867e-06 -5.413 -5.413 0.001 -14.61 + CaOH+ 1.959e-09 1.790e-09 -8.708 -8.747 -0.039 (0) +H(0) 4.105e-10 + H2 2.052e-10 2.056e-10 -9.688 -9.687 0.001 28.61 +N(-3) 8.082e-05 + NH4+ 8.056e-05 7.332e-05 -4.094 -4.135 -0.041 (0) + NH3 2.671e-07 2.676e-07 -6.573 -6.573 0.001 (0) +N(0) 1.516e-06 + N2 7.579e-07 7.592e-07 -6.120 -6.120 0.001 29.29 +N(3) 0.000e+00 + NO2- 0.000e+00 0.000e+00 -61.378 -61.418 -0.040 25.02 +N(5) 0.000e+00 + NO3- 0.000e+00 0.000e+00 -83.411 -83.451 -0.040 29.54 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -73.007 -73.006 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 0 atm) + + Aragonite -0.30 -8.64 -8.34 CaCO3 + Calcite -0.16 -8.64 -8.48 CaCO3 + CH4(g) -1.75 -4.55 -2.80 CH4 Pressure 0.0 atm, phi 1.000 + CO2(g) -1.33 -2.80 -1.47 CO2 Pressure 0.0 atm, phi 0.999 + H2(g) -6.59 -9.69 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999 + N2(g) -2.94 -6.12 -3.18 N2 Pressure 0.0 atm, phi 1.000 + NH3(g) -8.34 -6.57 1.77 NH3 + O2(g) -70.11 -73.01 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 8. + +Using solution 1. Solution after simulation 1. +Using gas phase 1. Gas phase after simulation 3. +Using reaction 1. + +Reaction 1. + + 6.400e-02 moles of the following reaction have been added: + + Relative + Reactant moles + + CH2O(NH3)0.07 1.00000 + + Relative + Element moles + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 0.13 atmospheres (Peng-Robinson calculation) + Gas volume: 2.32e+01 liters + Molar volume: 1.86e+02 liters/mole + P * Vm / RT: 0.99930 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CH4(g) -1.45 3.538e-02 1.000 2.675e-22 3.356e-02 3.356e-02 +CO2(g) -1.21 6.234e-02 0.999 2.997e-02 5.913e-02 2.917e-02 +H2O(g) -1.50 3.146e-02 0.999 2.977e-02 2.984e-02 6.224e-05 +N2(g) -2.64 2.269e-03 1.000 0.000e+00 2.152e-03 2.152e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 7.345e-03 7.345e-03 + Ca 2.502e-03 2.502e-03 + N 1.764e-04 1.764e-04 + +----------------------------Description of solution---------------------------- + + pH = 6.692 Charge balance + pe = -3.445 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 451 + Density (g/cm³) = 0.99736 + Volume (L) = 1.00317 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 7.455e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 5.177e-03 + Total CO2 (mol/kg) = 7.289e-03 + Temperature (°C) = 25.00 + Pressure (atm) = 0.13 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 30 + Total H = 1.110195e+02 + Total O = 5.552646e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 2.206e-07 2.034e-07 -6.656 -6.692 -0.035 0.00 + OH- 5.455e-08 4.974e-08 -7.263 -7.303 -0.040 -4.05 + H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 +C(-4) 5.573e-05 + CH4 5.573e-05 5.583e-05 -4.254 -4.253 0.001 35.45 +C(4) 7.289e-03 + HCO3- 5.060e-03 4.634e-03 -2.296 -2.334 -0.038 24.75 + CO2 2.116e-03 2.120e-03 -2.674 -2.674 0.001 34.43 + CaHCO3+ 1.083e-04 9.935e-05 -3.965 -4.003 -0.038 9.71 + CaCO3 3.010e-06 3.015e-06 -5.521 -5.521 0.001 -14.61 + CO3-2 1.518e-06 1.068e-06 -5.819 -5.971 -0.153 -5.07 + (CO2)2 8.235e-08 8.249e-08 -7.084 -7.084 0.001 68.87 +Ca 2.502e-03 + Ca+2 2.391e-03 1.681e-03 -2.622 -2.775 -0.153 -17.97 + CaHCO3+ 1.083e-04 9.935e-05 -3.965 -4.003 -0.038 9.71 + CaCO3 3.010e-06 3.015e-06 -5.521 -5.521 0.001 -14.61 + CaOH+ 1.501e-09 1.371e-09 -8.824 -8.863 -0.039 (0) +H(0) 4.548e-10 + H2 2.274e-10 2.278e-10 -9.643 -9.642 0.001 28.61 +N(-3) 1.734e-04 + NH4+ 1.730e-04 1.573e-04 -3.762 -3.803 -0.041 (0) + NH3 4.400e-07 4.407e-07 -6.357 -6.356 0.001 (0) +N(0) 3.023e-06 + N2 1.511e-06 1.514e-06 -5.821 -5.820 0.001 29.29 +N(3) 0.000e+00 + NO2- 0.000e+00 0.000e+00 -61.409 -61.450 -0.041 25.02 +N(5) 0.000e+00 + NO3- 0.000e+00 0.000e+00 -83.487 -83.527 -0.041 29.54 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -73.096 -73.095 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 0 atm) + + Aragonite -0.41 -8.75 -8.34 CaCO3 + Calcite -0.27 -8.75 -8.48 CaCO3 + CH4(g) -1.45 -4.25 -2.80 CH4 Pressure 0.0 atm, phi 1.000 + CO2(g) -1.21 -2.67 -1.47 CO2 Pressure 0.1 atm, phi 0.999 + H2(g) -6.54 -9.64 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999 + N2(g) -2.64 -5.82 -3.18 N2 Pressure 0.0 atm, phi 1.000 + NH3(g) -8.13 -6.36 1.77 NH3 + O2(g) -70.20 -73.10 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 9. + +Using solution 1. Solution after simulation 1. +Using gas phase 1. Gas phase after simulation 3. +Using reaction 1. + +Reaction 1. + + 1.250e-01 moles of the following reaction have been added: + + Relative + Reactant moles + + CH2O(NH3)0.07 1.00000 + + Relative + Element moles + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 0.20 atmospheres (Peng-Robinson calculation) + Gas volume: 2.32e+01 liters + Molar volume: 1.24e+02 liters/mole + P * Vm / RT: 0.99910 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CH4(g) -1.16 6.907e-02 1.000 2.675e-22 6.553e-02 6.553e-02 +CO2(g) -1.04 9.161e-02 0.999 2.997e-02 8.691e-02 5.694e-02 +H2O(g) -1.50 3.147e-02 0.998 2.977e-02 2.986e-02 8.047e-05 +N2(g) -2.36 4.408e-03 1.000 0.000e+00 4.182e-03 4.182e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 8.597e-03 8.598e-03 + Ca 2.502e-03 2.502e-03 + N 3.860e-04 3.860e-04 + +----------------------------Description of solution---------------------------- + + pH = 6.541 Charge balance + pe = -3.311 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 458 + Density (g/cm³) = 0.99738 + Volume (L) = 1.00326 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 7.655e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 5.384e-03 + Total CO2 (mol/kg) = 8.489e-03 + Temperature (°C) = 25.00 + Pressure (atm) = 0.20 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 33 + Total H = 1.110264e+02 + Total O = 5.553189e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 3.119e-07 2.875e-07 -6.506 -6.541 -0.035 0.00 + OH- 3.864e-08 3.520e-08 -7.413 -7.453 -0.041 -4.05 + H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 +C(-4) 1.088e-04 + CH4 1.088e-04 1.090e-04 -3.963 -3.963 0.001 35.45 +C(4) 8.489e-03 + HCO3- 5.265e-03 4.816e-03 -2.279 -2.317 -0.039 24.75 + CO2 3.108e-03 3.114e-03 -2.507 -2.507 0.001 34.43 + CaHCO3+ 1.121e-04 1.027e-04 -3.950 -3.988 -0.038 9.71 + CaCO3 2.202e-06 2.206e-06 -5.657 -5.656 0.001 -14.60 + CO3-2 1.121e-06 7.857e-07 -5.950 -6.105 -0.155 -5.07 + (CO2)2 1.777e-07 1.780e-07 -6.750 -6.750 0.001 68.87 +Ca 2.502e-03 + Ca+2 2.387e-03 1.672e-03 -2.622 -2.777 -0.155 -17.97 + CaHCO3+ 1.121e-04 1.027e-04 -3.950 -3.988 -0.038 9.71 + CaCO3 2.202e-06 2.206e-06 -5.657 -5.656 0.001 -14.60 + CaOH+ 1.058e-09 9.648e-10 -8.976 -9.016 -0.040 (0) +H(0) 4.883e-10 + H2 2.441e-10 2.446e-10 -9.612 -9.612 0.001 28.61 +N(-3) 3.801e-04 + NH4+ 3.795e-04 3.448e-04 -3.421 -3.462 -0.042 (0) + NH3 6.822e-07 6.834e-07 -6.166 -6.165 0.001 (0) +N(0) 5.874e-06 + N2 2.937e-06 2.942e-06 -5.532 -5.531 0.001 29.29 +N(3) 0.000e+00 + NO2- 0.000e+00 0.000e+00 -61.461 -61.502 -0.041 25.02 +N(5) 0.000e+00 + NO3- 0.000e+00 0.000e+00 -83.569 -83.611 -0.041 29.54 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -73.158 -73.157 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 0 atm) + + Aragonite -0.55 -8.88 -8.34 CaCO3 + Calcite -0.40 -8.88 -8.48 CaCO3 + CH4(g) -1.16 -3.96 -2.80 CH4 Pressure 0.1 atm, phi 1.000 + CO2(g) -1.04 -2.51 -1.47 CO2 Pressure 0.1 atm, phi 0.999 + H2(g) -6.51 -9.61 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.998 + N2(g) -2.36 -5.53 -3.18 N2 Pressure 0.0 atm, phi 1.000 + NH3(g) -7.94 -6.17 1.77 NH3 + O2(g) -70.26 -73.16 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 10. + +Using solution 1. Solution after simulation 1. +Using gas phase 1. Gas phase after simulation 3. +Using reaction 1. + +Reaction 1. + + 2.500e-01 moles of the following reaction have been added: + + Relative + Reactant moles + + CH2O(NH3)0.07 1.00000 + + Relative + Element moles + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 0.33 atmospheres (Peng-Robinson calculation) + Gas volume: 2.32e+01 liters + Molar volume: 7.41e+01 liters/mole + P * Vm / RT: 0.99866 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CH4(g) -0.86 1.380e-01 0.999 2.675e-22 1.310e-01 1.310e-01 +CO2(g) -0.82 1.515e-01 0.998 2.997e-02 1.438e-01 1.138e-01 +H2O(g) -1.50 3.150e-02 0.997 2.977e-02 2.989e-02 1.178e-04 +N2(g) -2.06 8.752e-03 1.000 0.000e+00 8.307e-03 8.307e-03 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.123e-02 1.123e-02 + Ca 2.502e-03 2.502e-03 + N 8.856e-04 8.858e-04 + +----------------------------Description of solution---------------------------- + + pH = 6.361 Charge balance + pe = -3.140 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 477 + Density (g/cm³) = 0.99743 + Volume (L) = 1.00344 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 8.132e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 5.877e-03 + Total CO2 (mol/kg) = 1.101e-02 + Temperature (°C) = 25.00 + Pressure (atm) = 0.33 + Electrical balance (eq) = -1.216e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 31 + Total H = 1.110406e+02 + Total O = 5.554310e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 4.739e-07 4.359e-07 -6.324 -6.361 -0.036 0.00 + OH- 2.555e-08 2.321e-08 -7.593 -7.634 -0.042 -4.05 + H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 +C(-4) 2.173e-04 + CH4 2.173e-04 2.177e-04 -3.663 -3.662 0.001 35.45 +C(4) 1.101e-02 + HCO3- 5.751e-03 5.249e-03 -2.240 -2.280 -0.040 24.75 + CO2 5.136e-03 5.146e-03 -2.289 -2.289 0.001 34.43 + CaHCO3+ 1.209e-04 1.105e-04 -3.918 -3.957 -0.039 9.72 + CaCO3 1.562e-06 1.565e-06 -5.806 -5.805 0.001 -14.60 + CO3-2 8.136e-07 5.647e-07 -6.090 -6.248 -0.159 -5.05 + (CO2)2 4.851e-07 4.860e-07 -6.314 -6.313 0.001 68.87 +Ca 2.502e-03 + Ca+2 2.379e-03 1.650e-03 -2.624 -2.782 -0.159 -17.96 + CaHCO3+ 1.209e-04 1.105e-04 -3.918 -3.957 -0.039 9.72 + CaCO3 1.562e-06 1.565e-06 -5.806 -5.805 0.001 -14.60 + CaOH+ 6.902e-10 6.281e-10 -9.161 -9.202 -0.041 (0) +H(0) 5.119e-10 + H2 2.560e-10 2.564e-10 -9.592 -9.591 0.001 28.61 +N(-3) 8.740e-04 + NH4+ 8.729e-04 7.910e-04 -3.059 -3.102 -0.043 (0) + NH3 1.032e-06 1.034e-06 -5.986 -5.985 0.001 (0) +N(0) 1.166e-05 + N2 5.831e-06 5.842e-06 -5.234 -5.233 0.001 29.29 +N(3) 0.000e+00 + NO2- 0.000e+00 0.000e+00 -61.523 -61.565 -0.042 25.02 +N(5) 0.000e+00 + NO3- 0.000e+00 0.000e+00 -83.652 -83.694 -0.042 29.55 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -73.199 -73.198 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 0 atm) + + Aragonite -0.69 -9.03 -8.34 CaCO3 + Calcite -0.55 -9.03 -8.48 CaCO3 + CH4(g) -0.86 -3.66 -2.80 CH4 Pressure 0.1 atm, phi 0.999 + CO2(g) -0.82 -2.29 -1.47 CO2 Pressure 0.2 atm, phi 0.998 + H2(g) -6.49 -9.59 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.997 + N2(g) -2.06 -5.23 -3.18 N2 Pressure 0.0 atm, phi 1.000 + NH3(g) -7.76 -5.99 1.77 NH3 + O2(g) -70.31 -73.20 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 11. + +Using solution 1. Solution after simulation 1. +Using gas phase 1. Gas phase after simulation 3. +Using reaction 1. + +Reaction 1. + + 5.000e-01 moles of the following reaction have been added: + + Relative + Reactant moles + + CH2O(NH3)0.07 1.00000 + + Relative + Element moles + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 0.60 atmospheres (Peng-Robinson calculation) + Gas volume: 2.32e+01 liters + Molar volume: 4.10e+01 liters/mole + P * Vm / RT: 0.99774 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CH4(g) -0.56 2.757e-01 0.999 2.675e-22 2.620e-01 2.620e-01 +CO2(g) -0.57 2.711e-01 0.997 2.997e-02 2.575e-01 2.275e-01 +H2O(g) -1.50 3.154e-02 0.996 2.977e-02 2.997e-02 1.923e-04 +N2(g) -1.76 1.738e-02 1.000 0.000e+00 1.651e-02 1.651e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.657e-02 1.657e-02 + Ca 2.501e-03 2.502e-03 + N 1.979e-03 1.979e-03 + +----------------------------Description of solution---------------------------- + + pH = 6.180 Charge balance + pe = -2.966 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 517 + Density (g/cm³) = 0.99754 + Volume (L) = 1.00381 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 9.176e-03 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 6.957e-03 + Total CO2 (mol/kg) = 1.613e-02 + Temperature (°C) = 25.00 + Pressure (atm) = 0.60 + Electrical balance (eq) = -1.217e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 32 + Total H = 1.110692e+02 + Total O = 5.556559e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 7.210e-07 6.605e-07 -6.142 -6.180 -0.038 0.00 + OH- 1.695e-08 1.532e-08 -7.771 -7.815 -0.044 -4.04 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07 +C(-4) 4.337e-04 + CH4 4.337e-04 4.346e-04 -3.363 -3.362 0.001 35.45 +C(4) 1.613e-02 + CO2 9.174e-03 9.193e-03 -2.037 -2.037 0.001 34.43 + HCO3- 6.814e-03 6.189e-03 -2.167 -2.208 -0.042 24.76 + CaHCO3+ 1.394e-04 1.268e-04 -3.856 -3.897 -0.041 9.72 + (CO2)2 1.548e-06 1.551e-06 -5.810 -5.809 0.001 68.87 + CaCO3 1.183e-06 1.185e-06 -5.927 -5.926 0.001 -14.60 + CO3-2 6.456e-07 4.395e-07 -6.190 -6.357 -0.167 -5.03 +Ca 2.501e-03 + Ca+2 2.360e-03 1.606e-03 -2.627 -2.794 -0.167 -17.94 + CaHCO3+ 1.394e-04 1.268e-04 -3.856 -3.897 -0.041 9.72 + CaCO3 1.183e-06 1.185e-06 -5.927 -5.926 0.001 -14.60 + CaOH+ 4.455e-10 4.033e-10 -9.351 -9.394 -0.043 (0) +H(0) 5.262e-10 + H2 2.631e-10 2.636e-10 -9.580 -9.579 0.001 28.61 +N(-3) 1.955e-03 + NH4+ 1.954e-03 1.760e-03 -2.709 -2.754 -0.045 (0) + NH3 1.516e-06 1.519e-06 -5.819 -5.818 0.001 (0) +N(0) 2.315e-05 + N2 1.158e-05 1.160e-05 -4.936 -4.936 0.001 29.29 +N(3) 0.000e+00 + NO2- 0.000e+00 0.000e+00 -61.570 -61.614 -0.045 25.03 +N(5) 0.000e+00 + NO3- 0.000e+00 0.000e+00 -83.711 -83.756 -0.045 29.55 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -73.223 -73.222 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Aragonite -0.82 -9.15 -8.34 CaCO3 + Calcite -0.67 -9.15 -8.48 CaCO3 + CH4(g) -0.56 -3.36 -2.80 CH4 Pressure 0.3 atm, phi 0.999 + CO2(g) -0.57 -2.04 -1.47 CO2 Pressure 0.3 atm, phi 0.997 + H2(g) -6.48 -9.58 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.996 + N2(g) -1.76 -4.94 -3.18 N2 Pressure 0.0 atm, phi 1.000 + NH3(g) -7.59 -5.82 1.77 NH3 + O2(g) -70.33 -73.22 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 12. + +Using solution 1. Solution after simulation 1. +Using gas phase 1. Gas phase after simulation 3. +Using reaction 1. + +Reaction 1. + + 1.000e+00 moles of the following reaction have been added: + + Relative + Reactant moles + + CH2O(NH3)0.07 1.00000 + + Relative + Element moles + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 1.13 atmospheres (Peng-Robinson calculation) + Gas volume: 2.32e+01 liters + Molar volume: 2.16e+01 liters/mole + P * Vm / RT: 0.99589 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CH4(g) -0.26 5.504e-01 0.998 2.675e-22 5.238e-01 5.238e-01 +CO2(g) -0.29 5.096e-01 0.994 2.997e-02 4.850e-01 4.550e-01 +H2O(g) -1.50 3.165e-02 0.992 2.977e-02 3.012e-02 3.446e-04 +N2(g) -1.46 3.459e-02 1.001 0.000e+00 3.292e-02 3.292e-02 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 2.717e-02 2.719e-02 + Ca 2.500e-03 2.502e-03 + N 4.158e-03 4.161e-03 + +----------------------------Description of solution---------------------------- + + pH = 6.021 Charge balance + pe = -2.810 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 596 + Density (g/cm³) = 0.99775 + Volume (L) = 1.00453 + Activity of water = 0.999 + Ionic strength (mol/kgw) = 1.126e-02 + Mass of water (kg) = 1.001e+00 + Total alkalinity (eq/kg) = 9.112e-03 + Total CO2 (mol/kg) = 2.631e-02 + Temperature (°C) = 25.00 + Pressure (atm) = 1.13 + Electrical balance (eq) = -1.202e-09 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 34 + Total H = 1.111264e+02 + Total O = 5.561044e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.047e-06 9.523e-07 -5.980 -6.021 -0.041 0.00 + OH- 1.187e-08 1.062e-08 -7.925 -7.974 -0.048 -4.03 + H2O 5.551e+01 9.994e-01 1.744 -0.000 0.000 18.07 +C(-4) 8.642e-04 + CH4 8.642e-04 8.664e-04 -3.063 -3.062 0.001 35.46 +C(4) 2.631e-02 + CO2 1.719e-02 1.723e-02 -1.765 -1.764 0.001 34.43 + HCO3- 8.934e-03 8.044e-03 -2.049 -2.095 -0.046 24.78 + CaHCO3+ 1.738e-04 1.568e-04 -3.760 -3.805 -0.045 9.73 + (CO2)2 5.436e-06 5.450e-06 -5.265 -5.264 0.001 68.87 + CaCO3 1.014e-06 1.017e-06 -5.994 -5.993 0.001 -14.60 + CO3-2 6.027e-07 3.962e-07 -6.220 -6.402 -0.182 -4.99 +Ca 2.500e-03 + Ca+2 2.325e-03 1.527e-03 -2.634 -2.816 -0.182 -17.91 + CaHCO3+ 1.738e-04 1.568e-04 -3.760 -3.805 -0.045 9.73 + CaCO3 1.014e-06 1.017e-06 -5.994 -5.993 0.001 -14.60 + CaOH+ 2.966e-10 2.660e-10 -9.528 -9.575 -0.047 (0) +H(0) 5.340e-10 + H2 2.670e-10 2.677e-10 -9.574 -9.572 0.001 28.61 +N(-3) 4.112e-03 + NH4+ 4.110e-03 3.665e-03 -2.386 -2.436 -0.050 (0) + NH3 2.187e-06 2.193e-06 -5.660 -5.659 0.001 (0) +N(0) 4.606e-05 + N2 2.303e-05 2.309e-05 -4.638 -4.637 0.001 29.29 +N(3) 0.000e+00 + NO2- 0.000e+00 0.000e+00 -61.585 -61.634 -0.049 25.04 +N(5) 0.000e+00 + NO3- 0.000e+00 0.000e+00 -83.733 -83.782 -0.049 29.56 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -73.237 -73.236 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Aragonite -0.88 -9.22 -8.34 CaCO3 + Calcite -0.74 -9.22 -8.48 CaCO3 + CH4(g) -0.26 -3.06 -2.80 CH4 Pressure 0.6 atm, phi 0.998 + CO2(g) -0.30 -1.76 -1.47 CO2 Pressure 0.5 atm, phi 0.994 + H2(g) -6.47 -9.57 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.992 + N2(g) -1.46 -4.64 -3.18 N2 Pressure 0.0 atm, phi 1.001 + NH3(g) -7.43 -5.66 1.77 NH3 + O2(g) -70.34 -73.24 -2.89 O2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 4. +------------------------------------ + +------------------------------- +End of Run after 0.035 Seconds. +------------------------------- + diff --git a/phreeqc3-examples/ex7.sel b/phreeqc3-examples/ex7.sel new file mode 100644 index 00000000..da9f40e9 --- /dev/null +++ b/phreeqc3-examples/ex7.sel @@ -0,0 +1,28 @@ + sim state reaction si_CO2(g) si_CH4(g) si_N2(g) si_NH3(g) pressure total mol volume g_CO2(g) g_CH4(g) g_N2(g) g_NH3(g) + 1 i_soln -99 -999.9990 -999.9990 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 + 1 react -99 -1.5001 -21.5495 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 + 2 react 1.0000e-03 -1.3543 -0.4983 -3.9804 -8.3808 1.1000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 + 2 react 2.0000e-03 -1.2453 -0.1973 -3.7280 -8.1826 1.1000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 + 2 react 3.0000e-03 -1.1581 -0.0212 -3.6048 -8.0877 1.1000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 + 2 react 4.0000e-03 -1.0912 -0.0069 -3.4390 -8.0245 1.1000e+00 5.0204e-04 1.1135e-02 3.7205e-05 4.5026e-04 1.6609e-07 0.0000e+00 + 2 react 8.0000e-03 -0.9096 -0.0263 -3.0144 -7.8876 1.1000e+00 2.9375e-03 6.5147e-02 3.3072e-04 2.5199e-03 2.5831e-06 0.0000e+00 + 2 react 1.6000e-02 -0.7175 -0.0600 -2.5773 -7.7537 1.1000e+00 8.3727e-03 1.8565e-01 1.4671e-03 6.6450e-03 2.0140e-05 0.0000e+00 + 2 react 3.2000e-02 -0.5497 -0.1105 -2.1264 -7.6102 1.1000e+00 2.1074e-02 4.6715e-01 5.4354e-03 1.4890e-02 1.4316e-04 0.0000e+00 + 2 react 6.4000e-02 -0.4347 -0.1674 -1.7740 -7.4984 1.1000e+00 5.0854e-02 1.1270e+00 1.7094e-02 3.1521e-02 7.7760e-04 0.0000e+00 + 2 react 1.2500e-01 -0.3738 -0.2103 -1.5956 -7.4482 1.1000e+00 1.1310e-01 2.5060e+00 4.3740e-02 6.3498e-02 2.6073e-03 0.0000e+00 + 2 react 2.5000e-01 -0.3427 -0.2371 -1.5130 -7.4286 1.1000e+00 2.4479e-01 5.4234e+00 1.0170e-01 1.2922e-01 6.8256e-03 0.0000e+00 + 2 react 5.0000e-01 -0.3277 -0.2513 -1.4759 -7.4210 1.1000e+00 5.1045e-01 1.1309e+01 2.1951e-01 2.6076e-01 1.5502e-02 0.0000e+00 + 2 react 1.0000e+00 -0.3204 -0.2586 -1.4585 -7.4178 1.1000e+00 1.0429e+00 2.3104e+01 4.5607e-01 5.2387e-01 3.2966e-02 0.0000e+00 + 3 i_gas -99 -1.5001 -21.5495 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 + 3 react 1.0000e-03 -1.4939 -3.2574 -4.4528 -9.5993 6.4111e-02 6.0800e-02 2.3190e+01 3.0424e-02 5.2421e-04 3.3422e-05 0.0000e+00 + 3 react 2.0000e-03 -1.4874 -2.9563 -4.1503 -9.3376 6.5179e-02 6.1814e-02 2.3190e+01 3.0880e-02 1.0486e-03 6.7073e-05 0.0000e+00 + 3 react 3.0000e-03 -1.4811 -2.7802 -3.9735 -9.1855 6.6249e-02 6.2829e-02 2.3190e+01 3.1336e-02 1.5730e-03 1.0078e-04 0.0000e+00 + 3 react 4.0000e-03 -1.4748 -2.6552 -3.8480 -9.0783 6.7318e-02 6.3843e-02 2.3190e+01 3.1792e-02 2.0975e-03 1.3452e-04 0.0000e+00 + 3 react 8.0000e-03 -1.4506 -2.3542 -3.5461 -8.8235 7.1596e-02 6.7900e-02 2.3190e+01 3.3615e-02 4.1954e-03 2.6960e-04 0.0000e+00 + 3 react 1.6000e-02 -1.4059 -2.0531 -3.2447 -8.5767 8.0152e-02 7.6015e-02 2.3190e+01 3.7262e-02 8.3911e-03 5.3973e-04 0.0000e+00 + 3 react 3.2000e-02 -1.3283 -1.7522 -2.9439 -8.3425 9.7259e-02 9.2242e-02 2.3190e+01 4.4554e-02 1.6782e-02 1.0788e-03 0.0000e+00 + 3 react 6.4000e-02 -1.2055 -1.4513 -2.6441 -8.1258 1.3145e-01 1.2468e-01 2.3190e+01 5.9134e-02 3.3559e-02 2.1518e-03 0.0000e+00 + 3 react 1.2500e-01 -1.0385 -1.1608 -2.3556 -7.9353 1.9656e-01 1.8648e-01 2.3190e+01 8.6910e-02 6.5530e-02 4.1820e-03 0.0000e+00 + 3 react 2.5000e-01 -0.8204 -0.8602 -2.0577 -7.7555 3.2979e-01 3.1301e-01 2.3190e+01 1.4379e-01 1.3102e-01 8.3071e-03 0.0000e+00 + 3 react 5.0000e-01 -0.5684 -0.5600 -1.7598 -7.5884 5.9574e-01 5.6594e-01 2.3190e+01 2.5751e-01 2.6196e-01 1.6510e-02 0.0000e+00 + 3 react 1.0000e+00 -0.2954 -0.2603 -1.4608 -7.4290 1.1262e+00 1.0719e+00 2.3190e+01 4.8500e-01 5.2384e-01 3.2919e-02 0.0000e+00 diff --git a/phreeqc3-examples/ex8 b/phreeqc3-examples/ex8 new file mode 100644 index 00000000..a37630d0 --- /dev/null +++ b/phreeqc3-examples/ex8 @@ -0,0 +1,104 @@ +TITLE Example 8.--Sorption of zinc on hydrous iron oxides. +SURFACE_SPECIES + Hfo_sOH + H+ = Hfo_sOH2+ + log_k 7.18 + Hfo_sOH = Hfo_sO- + H+ + log_k -8.82 + Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+ + log_k 0.66 + Hfo_wOH + H+ = Hfo_wOH2+ + log_k 7.18 + Hfo_wOH = Hfo_wO- + H+ + log_k -8.82 + Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+ + log_k -2.32 +SURFACE 1 + Hfo_sOH 5e-6 600. 0.09 + Hfo_wOH 2e-4 +# -donnan +END +SOLUTION 1 + -units mmol/kgw + pH 8.0 + Zn 0.0001 + Na 100. charge + N(5) 100. +SELECTED_OUTPUT + -file Zn1e_7 + -reset false +USER_PUNCH + 10 FOR i = 5.0 to 8 STEP 0.25 + 20 a$ = EOL$ + "USE solution 1" + CHR$(59) + " USE surface 1" + EOL$ + 30 a$ = a$ + "EQUILIBRIUM_PHASES 1" + EOL$ + 40 a$ = a$ + " Fix_H+ " + STR$(-i) + " NaOH 10.0" + EOL$ + 50 a$ = a$ + "END" + EOL$ + 60 PUNCH a$ + 70 NEXT i +END +SOLUTION 2 + -units mmol/kgw + pH 8.0 + Zn 0.1 + Na 100. charge + N(5) 100. +SELECTED_OUTPUT + -file Zn1e_4 + -reset false +USER_PUNCH + 10 FOR i = 5 to 8 STEP 0.25 + 20 a$ = EOL$ + "USE solution 2" + CHR$(59) + " USE surface 1" + EOL$ + 30 a$ = a$ + "EQUILIBRIUM_PHASES 1" + EOL$ + 40 a$ = a$ + " Fix_H+ " + STR$(-i) + " NaOH 10.0" + EOL$ + 50 a$ = a$ + "END" + EOL$ + 60 PUNCH a$ + 70 NEXT i +END +# +# Model definitions +# +PHASES + Fix_H+ + H+ = H+ + log_k 0.0 +END +# +# Zn = 1e-7 +SELECTED_OUTPUT + -file ex8.sel + -reset true + -molalities Zn+2 Hfo_wOZn+ Hfo_sOZn+ +USER_PUNCH + 10 +USER_GRAPH 1 Example 8 + -headings pH Zn_solute Zn_weak_sites Zn_strong_sites Charge_balance + -chart_title "Total Zn = 1e-7 molal" + -axis_titles pH "Moles per kilogram water" "Charge balance, in milliequivalents" + -axis_scale x_axis 5.0 8.0 1 0.25 + -axis_scale y_axis 1e-11 1e-6 1 1 log + -axis_scale sy_axis -0.15 0 0.03 + -start + 10 GRAPH_X -LA("H+") + 20 GRAPH_Y MOL("Zn+2"), MOL("Hfo_wOZn+"), MOL("Hfo_sOZn+") + 30 GRAPH_SY CHARGE_BALANCE * 1e3 + -end +INCLUDE$ Zn1e_7 +END +USER_GRAPH 1 + -detach +END +# +# Zn = 1e-4 +USER_GRAPH 2 Example 8 + -chart_title "Total Zn = 1e-4 molal" + -headings pH Zn_solute Zn_weak_sites Zn_strong_sites Charge_balance + -axis_titles pH "Moles per kilogram water" "Charge balance, in milliequivalents" + -axis_scale x_axis 5.0 8.0 1 0.25 + -axis_scale y_axis 1e-8 1e-3 1 1 log + -axis_scale sy_axis -0.15 0 0.03 + -start + 10 GRAPH_X -LA("H+") + 20 GRAPH_Y MOL("Zn+2"), MOL("Hfo_wOZn+"), MOL("Hfo_sOZn+") + 30 GRAPH_SY CHARGE_BALANCE * 1e3 + -end +INCLUDE$ Zn1e_4 +END \ No newline at end of file diff --git a/phreeqc3-examples/ex8.out b/phreeqc3-examples/ex8.out new file mode 100644 index 00000000..4181b382 --- /dev/null +++ b/phreeqc3-examples/ex8.out @@ -0,0 +1,3937 @@ + Input file: ../examples/ex8 + Output file: ex8.out +Database file: ../database/phreeqc.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Example 8.--Sorption of zinc on hydrous iron oxides. + SURFACE_SPECIES + Hfo_sOH + H+ = Hfo_sOH2+ + log_k 7.18 + Hfo_sOH = Hfo_sO- + H+ + log_k -8.82 + Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+ + log_k 0.66 + Hfo_wOH + H+ = Hfo_wOH2+ + log_k 7.18 + Hfo_wOH = Hfo_wO- + H+ + log_k -8.82 + Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+ + log_k -2.32 + SURFACE 1 + Hfo_sOH 5e-6 600. 0.09 + Hfo_wOH 2e-4 + END +----- +TITLE +----- + + Example 8.--Sorption of zinc on hydrous iron oxides. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + + SOLUTION 1 + units mmol/kgw + pH 8.0 + Zn 0.0001 + Na 100. charge + N(5) 100. + SELECTED_OUTPUT + file Zn1e_7 + reset false + USER_PUNCH + 10 FOR i = 5.0 to 8 STEP 0.25 + 20 a$ = EOL$ + "USE solution 1" + CHR$(59) + " USE surface 1" + EOL$ + 30 a$ = a$ + "EQUILIBRIUM_PHASES 1" + EOL$ + 40 a$ = a$ + " Fix_H+ " + STR$(-i) + " NaOH 10.0" + EOL$ + 50 a$ = a$ + "END" + EOL$ + 60 PUNCH a$ + 70 NEXT i + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. + +WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + N(5) 1.000e-01 1.000e-01 + Na 1.000e-01 1.000e-01 Charge balance + Zn 1.000e-07 1.000e-07 + +----------------------------Description of solution---------------------------- + + pH = 8.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 9863 + Density (g/cm³) = 1.00265 + Volume (L) = 1.00583 + Activity of water = 0.997 + Ionic strength (mol/kgw) = 1.000e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.326e-06 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = 6.946e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 9 + Total H = 1.110124e+02 + Total O = 5.580622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.324e-06 1.009e-06 -5.878 -5.996 -0.118 -3.73 + H+ 1.212e-08 1.000e-08 -7.917 -8.000 -0.083 0.00 + H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 +H(0) 1.384e-27 + H2 6.918e-28 7.079e-28 -27.160 -27.150 0.010 28.61 +N(5) 1.000e-01 + NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 +Na 1.000e-01 + Na+ 1.000e-01 7.851e-02 -1.000 -1.105 -0.105 -1.09 + NaOH 7.739e-18 7.920e-18 -17.111 -17.101 0.010 (0) +O(0) 1.615e-38 + O2 8.073e-39 8.261e-39 -38.093 -38.083 0.010 30.40 +Zn 1.000e-07 + Zn+2 9.102e-08 3.424e-08 -7.041 -7.465 -0.425 -24.68 + ZnOH+ 4.790e-09 3.742e-09 -8.320 -8.427 -0.107 (0) + Zn(OH)2 4.184e-09 4.282e-09 -8.378 -8.368 0.010 (0) + Zn(OH)3- 1.727e-12 1.349e-12 -11.763 -11.870 -0.107 (0) + Zn(OH)4-2 5.722e-17 2.131e-17 -16.242 -16.671 -0.429 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -24.05 -27.15 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + O2(g) -35.19 -38.08 -2.89 O2 + Zn(OH)2(e) -2.97 8.53 11.50 Zn(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 3. +------------------------------------ + + SOLUTION 2 + units mmol/kgw + pH 8.0 + Zn 0.1 + Na 100. charge + N(5) 100. + SELECTED_OUTPUT + file Zn1e_4 + reset false + USER_PUNCH + 10 FOR i = 5 to 8 STEP 0.25 + 20 a$ = EOL$ + "USE solution 2" + CHR$(59) + " USE surface 1" + EOL$ + 30 a$ = a$ + "EQUILIBRIUM_PHASES 1" + EOL$ + 40 a$ = a$ + " Fix_H+ " + STR$(-i) + " NaOH 10.0" + EOL$ + 50 a$ = a$ + "END" + EOL$ + 60 PUNCH a$ + 70 NEXT i + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 2. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + N(5) 1.000e-01 1.000e-01 + Na 9.981e-02 9.981e-02 Charge balance + Zn 1.000e-04 1.000e-04 + +----------------------------Description of solution---------------------------- + + pH = 8.000 + pe = 4.000 + Specific Conductance (µS/cm, 25°C) = 9862 + Density (g/cm³) = 1.00266 + Volume (L) = 1.00583 + Activity of water = 0.997 + Ionic strength (mol/kgw) = 1.001e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.447e-05 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = 7.169e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 9 + Total H = 1.110124e+02 + Total O = 5.580623e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.325e-06 1.009e-06 -5.878 -5.996 -0.118 -3.73 + H+ 1.212e-08 1.000e-08 -7.917 -8.000 -0.083 0.00 + H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 +H(0) 1.384e-27 + H2 6.918e-28 7.079e-28 -27.160 -27.150 0.010 28.61 +N(5) 1.000e-01 + NO3- 1.000e-01 7.533e-02 -1.000 -1.123 -0.123 29.77 +Na 9.981e-02 + Na+ 9.981e-02 7.836e-02 -1.001 -1.106 -0.105 -1.09 + NaOH 7.724e-18 7.904e-18 -17.112 -17.102 0.010 (0) +O(0) 1.615e-38 + O2 8.073e-39 8.261e-39 -38.093 -38.083 0.010 30.40 +Zn 1.000e-04 + Zn+2 9.103e-05 3.423e-05 -4.041 -4.466 -0.425 -24.68 + ZnOH+ 4.789e-06 3.741e-06 -5.320 -5.427 -0.107 (0) + Zn(OH)2 4.183e-06 4.280e-06 -5.379 -5.369 0.010 (0) + Zn(OH)3- 1.727e-09 1.349e-09 -8.763 -8.870 -0.107 (0) + Zn(OH)4-2 5.722e-14 2.131e-14 -13.242 -13.671 -0.429 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -24.05 -27.15 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + O2(g) -35.19 -38.08 -2.89 O2 + Zn(OH)2(e) 0.03 11.53 11.50 Zn(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 4. +------------------------------------ + + PHASES + Fix_H+ + H+ = H+ + log_k 0.0 + END +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 5. +------------------------------------ + + SELECTED_OUTPUT + file ex8.sel + reset true + molalities Zn+2 Hfo_wOZn+ Hfo_sOZn+ + USER_PUNCH + 10 + USER_GRAPH 1 Example 8 + -headings pH Zn_solute Zn_weak_sites Zn_strong_sites Charge_balance + -chart_title "Total Zn = 1e-7 molal" + -axis_titles pH "Moles per kilogram water" "Charge balance, in milliequivalents" + -axis_scale x_axis 5.0 8.0 1 0.25 + -axis_scale y_axis 1e-11 1e-6 1 1 log + -axis_scale sy_axis -0.15 0 0.03 + -start + 10 GRAPH_X -LA("H+") + 20 GRAPH_Y MOL("Zn+2"), MOL("Hfo_wOZn+"), MOL("Hfo_sOZn+") + 30 GRAPH_SY CHARGE_BALANCE * 1e3 + -end + USE solution 1 + USE surface 1 + EQUILIBRIUM_PHASES 1 + Fix_H+ -5 NaOH 10.0 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. +Using surface 1. +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Fix_H+ -5.00 -5.00 0.00 + NaOH is reactant 1.000e+01 1.000e+01 1.272e-04 + +------------------------------Surface composition------------------------------ + +Diffuse Double Layer Surface-Complexation Model + +Hfo + 1.123e-04 Surface charge, eq + 2.006e-01 sigma, C/m² + 1.228e-01 psi, V + -4.779e+00 -F*psi/RT + 8.404e-03 exp(-F*psi/RT) + 6.000e+02 specific area, m²/g + 5.400e+01 m² for 9.000e-02 g + + +Hfo_s + 5.000e-06 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_sOH2+ 2.777e-06 0.555 2.777e-06 -5.556 + Hfo_sOH 2.183e-06 0.437 2.183e-06 -5.661 + Hfo_sO- 3.932e-08 0.008 3.932e-08 -7.405 + Hfo_sOZn+ 3.145e-10 0.000 3.145e-10 -9.502 + +Hfo_w + 2.000e-04 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_wOH2+ 1.111e-04 0.555 1.111e-04 -3.954 + Hfo_wOH 8.734e-05 0.437 8.734e-05 -4.059 + Hfo_wO- 1.573e-06 0.008 1.573e-06 -5.803 + Hfo_wOZn+ 1.317e-11 0.000 1.317e-11 -10.880 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + N 1.000e-01 1.000e-01 + Na 9.987e-02 9.987e-02 + Zn 9.967e-08 9.967e-08 + +----------------------------Description of solution---------------------------- + + pH = 5.000 Charge balance + pe = 15.095 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 9862 + Density (g/cm³) = 1.00265 + Volume (L) = 1.00583 + Activity of water = 0.997 + Ionic strength (mol/kgw) = 9.994e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -1.211e-05 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.123e-04 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.06 + Iterations = 16 + Total H = 1.110122e+02 + Total O = 5.580609e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.212e-05 1.000e-05 -4.917 -5.000 -0.083 0.00 + OH- 1.324e-09 1.009e-09 -8.878 -8.996 -0.118 -3.73 + H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -43.349 -43.339 0.010 28.61 +N(-3) 0.000e+00 + NH4+ 0.000e+00 0.000e+00 -52.670 -52.798 -0.128 18.17 + NH3 0.000e+00 0.000e+00 -57.052 -57.042 0.010 24.42 +N(0) 1.543e-06 + N2 7.715e-07 7.895e-07 -6.113 -6.103 0.010 29.29 +N(3) 2.412e-13 + NO2- 2.412e-13 1.817e-13 -12.618 -12.741 -0.123 25.24 +N(5) 1.000e-01 + NO3- 1.000e-01 7.535e-02 -1.000 -1.123 -0.123 29.77 +Na 9.987e-02 + Na+ 9.987e-02 7.841e-02 -1.001 -1.106 -0.105 -1.09 + NaOH 7.730e-21 7.910e-21 -20.112 -20.102 0.010 (0) +O(0) 3.858e-06 + O2 1.929e-06 1.974e-06 -5.715 -5.705 0.010 30.40 +Zn 9.967e-08 + Zn+2 9.967e-08 3.750e-08 -7.001 -7.426 -0.425 -24.68 + ZnOH+ 5.245e-12 4.098e-12 -11.280 -11.387 -0.107 (0) + Zn(OH)2 4.582e-15 4.689e-15 -14.339 -14.329 0.010 (0) + Zn(OH)3- 1.892e-21 1.478e-21 -20.723 -20.830 -0.107 (0) + Zn(OH)4-2 6.266e-29 2.334e-29 -28.203 -28.632 -0.429 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Fix_H+ -5.00 -5.00 0.00 H+ + H2(g) -40.24 -43.34 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -2.93 -6.10 -3.18 N2 + NH3(g) -58.84 -57.04 1.80 NH3 + O2(g) -2.81 -5.70 -2.89 O2 + Zn(OH)2(e) -8.93 2.57 11.50 Zn(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 6. +------------------------------------ + + USE solution 1 + USE surface 1 + EQUILIBRIUM_PHASES 1 + Fix_H+ -5.2500e+00 NaOH 10.0 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. +Using surface 1. +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Fix_H+ -5.25 -5.25 0.00 + NaOH is reactant 1.000e+01 1.000e+01 1.059e-04 + +------------------------------Surface composition------------------------------ + +Diffuse Double Layer Surface-Complexation Model + +Hfo + 9.667e-05 Surface charge, eq + 1.727e-01 sigma, C/m² + 1.152e-01 psi, V + -4.486e+00 -F*psi/RT + 1.127e-02 exp(-F*psi/RT) + 6.000e+02 specific area, m²/g + 5.400e+01 m² for 9.000e-02 g + + +Hfo_s + 5.000e-06 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_sOH 2.521e-06 0.504 2.521e-06 -5.598 + Hfo_sOH2+ 2.418e-06 0.484 2.418e-06 -5.617 + Hfo_sO- 6.023e-08 0.012 6.023e-08 -7.220 + Hfo_sOZn+ 8.608e-10 0.000 8.608e-10 -9.065 + +Hfo_w + 2.000e-04 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_wOH 1.009e-04 0.504 1.009e-04 -3.996 + Hfo_wOH2+ 9.673e-05 0.484 9.673e-05 -4.014 + Hfo_wO- 2.410e-06 0.012 2.410e-06 -5.618 + Hfo_wOZn+ 3.606e-11 0.000 3.606e-11 -10.443 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + N 1.000e-01 1.000e-01 + Na 9.990e-02 9.990e-02 + Zn 9.910e-08 9.910e-08 + +----------------------------Description of solution---------------------------- + + pH = 5.250 Charge balance + pe = 14.809 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 9861 + Density (g/cm³) = 1.00265 + Volume (L) = 1.00583 + Activity of water = 0.997 + Ionic strength (mol/kgw) = 9.995e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -6.811e-06 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -9.667e-05 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05 + Iterations = 15 + Total H = 1.110122e+02 + Total O = 5.580611e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 6.813e-06 5.623e-06 -5.167 -5.250 -0.083 0.00 + OH- 2.355e-09 1.794e-09 -8.628 -8.746 -0.118 -3.73 + H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -43.278 -43.268 0.010 28.61 +N(-3) 0.000e+00 + NH4+ 0.000e+00 0.000e+00 -52.884 -53.012 -0.128 18.17 + NH3 0.000e+00 0.000e+00 -57.017 -57.007 0.010 24.42 +N(0) 1.111e-06 + N2 5.553e-07 5.682e-07 -6.255 -6.246 0.010 29.29 +N(3) 2.843e-13 + NO2- 2.843e-13 2.142e-13 -12.546 -12.669 -0.123 25.24 +N(5) 1.000e-01 + NO3- 1.000e-01 7.535e-02 -1.000 -1.123 -0.123 29.77 +Na 9.990e-02 + Na+ 9.990e-02 7.843e-02 -1.000 -1.106 -0.105 -1.09 + NaOH 1.375e-20 1.407e-20 -19.862 -19.852 0.010 (0) +O(0) 2.776e-06 + O2 1.388e-06 1.420e-06 -5.858 -5.848 0.010 30.40 +Zn 9.910e-08 + Zn+2 9.909e-08 3.728e-08 -7.004 -7.428 -0.425 -24.68 + ZnOH+ 9.274e-12 7.245e-12 -11.033 -11.140 -0.107 (0) + Zn(OH)2 1.441e-14 1.474e-14 -13.841 -13.831 0.010 (0) + Zn(OH)3- 1.058e-20 8.262e-21 -19.976 -20.083 -0.107 (0) + Zn(OH)4-2 6.230e-28 2.321e-28 -27.206 -27.634 -0.429 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Fix_H+ -5.25 -5.25 0.00 H+ + H2(g) -40.17 -43.27 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -3.07 -6.25 -3.18 N2 + NH3(g) -58.80 -57.01 1.80 NH3 + O2(g) -2.96 -5.85 -2.89 O2 + Zn(OH)2(e) -8.43 3.07 11.50 Zn(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 7. +------------------------------------ + + USE solution 1 + USE surface 1 + EQUILIBRIUM_PHASES 1 + Fix_H+ -5.5000e+00 NaOH 10.0 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. +Using surface 1. +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Fix_H+ -5.50 -5.50 0.00 + NaOH is reactant 1.000e+01 1.000e+01 8.808e-05 + +------------------------------Surface composition------------------------------ + +Diffuse Double Layer Surface-Complexation Model + +Hfo + 8.214e-05 Surface charge, eq + 1.468e-01 sigma, C/m² + 1.071e-01 psi, V + -4.168e+00 -F*psi/RT + 1.548e-02 exp(-F*psi/RT) + 6.000e+02 specific area, m²/g + 5.400e+01 m² for 9.000e-02 g + + +Hfo_s + 5.000e-06 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_sOH 2.821e-06 0.564 2.821e-06 -5.550 + Hfo_sOH2+ 2.090e-06 0.418 2.090e-06 -5.680 + Hfo_sO- 8.724e-08 0.017 8.724e-08 -7.059 + Hfo_sOZn+ 2.317e-09 0.000 2.317e-09 -8.635 + +Hfo_w + 2.000e-04 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_wOH 1.129e-04 0.564 1.129e-04 -3.947 + Hfo_wOH2+ 8.362e-05 0.418 8.362e-05 -4.078 + Hfo_wO- 3.491e-06 0.017 3.491e-06 -5.457 + Hfo_wOZn+ 9.707e-11 0.000 9.707e-11 -10.013 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + N 1.000e-01 1.000e-01 + Na 9.991e-02 9.991e-02 + Zn 9.759e-08 9.759e-08 + +----------------------------Description of solution---------------------------- + + pH = 5.500 Charge balance + pe = 14.523 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 9861 + Density (g/cm³) = 1.00265 + Volume (L) = 1.00583 + Activity of water = 0.997 + Ionic strength (mol/kgw) = 9.996e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -3.827e-06 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -8.214e-05 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.04 + Iterations = 15 + Total H = 1.110123e+02 + Total O = 5.580613e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 3.831e-06 3.162e-06 -5.417 -5.500 -0.083 0.00 + OH- 4.188e-09 3.190e-09 -8.378 -8.496 -0.118 -3.73 + H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -43.206 -43.196 0.010 28.61 +N(-3) 0.000e+00 + NH4+ 0.000e+00 0.000e+00 -53.099 -53.227 -0.128 18.17 + NH3 0.000e+00 0.000e+00 -56.981 -56.971 0.010 24.42 +N(0) 7.992e-07 + N2 3.996e-07 4.089e-07 -6.398 -6.388 0.010 29.29 +N(3) 3.351e-13 + NO2- 3.351e-13 2.525e-13 -12.475 -12.598 -0.123 25.24 +N(5) 1.000e-01 + NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 +Na 9.991e-02 + Na+ 9.991e-02 7.844e-02 -1.000 -1.105 -0.105 -1.09 + NaOH 2.445e-20 2.502e-20 -19.612 -19.602 0.010 (0) +O(0) 1.998e-06 + O2 9.990e-07 1.022e-06 -6.000 -5.990 0.010 30.40 +Zn 9.759e-08 + Zn+2 9.757e-08 3.671e-08 -7.011 -7.435 -0.425 -24.68 + ZnOH+ 1.624e-11 1.269e-11 -10.789 -10.897 -0.107 (0) + Zn(OH)2 4.486e-14 4.590e-14 -13.348 -13.338 0.010 (0) + Zn(OH)3- 5.855e-20 4.574e-20 -19.232 -19.340 -0.107 (0) + Zn(OH)4-2 6.134e-27 2.285e-27 -26.212 -26.641 -0.429 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Fix_H+ -5.50 -5.50 0.00 H+ + H2(g) -40.10 -43.20 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -3.21 -6.39 -3.18 N2 + NH3(g) -58.77 -56.97 1.80 NH3 + O2(g) -3.10 -5.99 -2.89 O2 + Zn(OH)2(e) -7.94 3.56 11.50 Zn(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 8. +------------------------------------ + + USE solution 1 + USE surface 1 + EQUILIBRIUM_PHASES 1 + Fix_H+ -5.7500e+00 NaOH 10.0 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. +Using surface 1. +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Fix_H+ -5.75 -5.75 0.00 + NaOH is reactant 1.000e+01 1.000e+01 7.292e-05 + +------------------------------Surface composition------------------------------ + +Diffuse Double Layer Surface-Complexation Model + +Hfo + 6.888e-05 Surface charge, eq + 1.231e-01 sigma, C/m² + 9.838e-02 psi, V + -3.829e+00 -F*psi/RT + 2.173e-02 exp(-F*psi/RT) + 6.000e+02 specific area, m²/g + 5.400e+01 m² for 9.000e-02 g + + +Hfo_s + 5.000e-06 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_sOH 3.075e-06 0.615 3.075e-06 -5.512 + Hfo_sOH2+ 1.798e-06 0.360 1.798e-06 -5.745 + Hfo_sO- 1.205e-07 0.024 1.205e-07 -6.919 + Hfo_sOZn+ 6.052e-09 0.001 6.052e-09 -8.218 + +Hfo_w + 2.000e-04 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_wOH 1.232e-04 0.616 1.232e-04 -3.910 + Hfo_wOH2+ 7.202e-05 0.360 7.202e-05 -4.143 + Hfo_wO- 4.824e-06 0.024 4.824e-06 -5.317 + Hfo_wOZn+ 2.538e-10 0.000 2.538e-10 -9.596 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + N 1.000e-01 1.000e-01 + Na 9.993e-02 9.993e-02 + Zn 9.369e-08 9.369e-08 + +----------------------------Description of solution---------------------------- + + pH = 5.750 Charge balance + pe = 14.237 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 9861 + Density (g/cm³) = 1.00265 + Volume (L) = 1.00583 + Activity of water = 0.997 + Ionic strength (mol/kgw) = 9.997e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -2.147e-06 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -6.888e-05 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03 + Iterations = 15 + Total H = 1.110123e+02 + Total O = 5.580615e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 2.155e-06 1.778e-06 -5.667 -5.750 -0.083 0.00 + OH- 7.448e-09 5.672e-09 -8.128 -8.246 -0.118 -3.73 + H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -43.135 -43.125 0.010 28.61 +N(-3) 0.000e+00 + NH4+ 0.000e+00 0.000e+00 -53.313 -53.441 -0.128 18.17 + NH3 0.000e+00 0.000e+00 -56.945 -56.935 0.010 24.42 +N(0) 5.752e-07 + N2 2.876e-07 2.943e-07 -6.541 -6.531 0.010 29.29 +N(3) 3.950e-13 + NO2- 3.950e-13 2.976e-13 -12.403 -12.526 -0.123 25.24 +N(5) 1.000e-01 + NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 +Na 9.993e-02 + Na+ 9.993e-02 7.846e-02 -1.000 -1.105 -0.105 -1.09 + NaOH 4.349e-20 4.450e-20 -19.362 -19.352 0.010 (0) +O(0) 1.438e-06 + O2 7.190e-07 7.357e-07 -6.143 -6.133 0.010 30.40 +Zn 9.369e-08 + Zn+2 9.367e-08 3.524e-08 -7.028 -7.453 -0.425 -24.68 + ZnOH+ 2.772e-11 2.165e-11 -10.557 -10.664 -0.107 (0) + Zn(OH)2 1.362e-13 1.393e-13 -12.866 -12.856 0.010 (0) + Zn(OH)3- 3.161e-19 2.469e-19 -18.500 -18.607 -0.107 (0) + Zn(OH)4-2 5.889e-26 2.193e-26 -25.230 -25.659 -0.429 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Fix_H+ -5.75 -5.75 0.00 H+ + H2(g) -40.02 -43.12 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -3.36 -6.53 -3.18 N2 + NH3(g) -58.73 -56.94 1.80 NH3 + O2(g) -3.24 -6.13 -2.89 O2 + Zn(OH)2(e) -7.46 4.04 11.50 Zn(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 9. +------------------------------------ + + USE solution 1 + USE surface 1 + EQUILIBRIUM_PHASES 1 + Fix_H+ -6 NaOH 10.0 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. +Using surface 1. +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Fix_H+ -6.00 -6.00 0.00 + NaOH is reactant 1.000e+01 1.000e+01 5.991e-05 + +------------------------------Surface composition------------------------------ + +Diffuse Double Layer Surface-Complexation Model + +Hfo + 5.700e-05 Surface charge, eq + 1.019e-01 sigma, C/m² + 8.914e-02 psi, V + -3.470e+00 -F*psi/RT + 3.113e-02 exp(-F*psi/RT) + 6.000e+02 specific area, m²/g + 5.400e+01 m² for 9.000e-02 g + + +Hfo_s + 5.000e-06 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_sOH 3.280e-06 0.656 3.280e-06 -5.484 + Hfo_sOH2+ 1.545e-06 0.309 1.545e-06 -5.811 + Hfo_sO- 1.595e-07 0.032 1.595e-07 -6.797 + Hfo_sOZn+ 1.484e-08 0.003 1.484e-08 -7.829 + +Hfo_w + 2.000e-04 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_wOH 1.316e-04 0.658 1.316e-04 -3.881 + Hfo_wOH2+ 6.200e-05 0.310 6.200e-05 -4.208 + Hfo_wO- 6.399e-06 0.032 6.399e-06 -5.194 + Hfo_wOZn+ 6.232e-10 0.000 6.232e-10 -9.205 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + N 1.000e-01 1.000e-01 + Na 9.994e-02 9.994e-02 + Zn 8.454e-08 8.454e-08 + +----------------------------Description of solution---------------------------- + + pH = 6.000 Charge balance + pe = 13.952 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 9861 + Density (g/cm³) = 1.00265 + Volume (L) = 1.00583 + Activity of water = 0.997 + Ionic strength (mol/kgw) = 9.997e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -1.198e-06 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -5.700e-05 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03 + Iterations = 14 + Total H = 1.110123e+02 + Total O = 5.580616e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.212e-06 1.000e-06 -5.917 -6.000 -0.083 0.00 + OH- 1.324e-08 1.009e-08 -7.878 -7.996 -0.118 -3.73 + H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -43.063 -43.053 0.010 28.61 +N(-3) 0.000e+00 + NH4+ 0.000e+00 0.000e+00 -53.527 -53.655 -0.128 18.17 + NH3 0.000e+00 0.000e+00 -56.909 -56.899 0.010 24.42 +N(0) 4.140e-07 + N2 2.070e-07 2.118e-07 -6.684 -6.674 0.010 29.29 +N(3) 4.657e-13 + NO2- 4.657e-13 3.508e-13 -12.332 -12.455 -0.123 25.24 +N(5) 1.000e-01 + NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 +Na 9.994e-02 + Na+ 9.994e-02 7.847e-02 -1.000 -1.105 -0.105 -1.09 + NaOH 7.735e-20 7.915e-20 -19.112 -19.102 0.010 (0) +O(0) 1.035e-06 + O2 5.174e-07 5.295e-07 -6.286 -6.276 0.010 30.40 +Zn 8.454e-08 + Zn+2 8.450e-08 3.179e-08 -7.073 -7.498 -0.425 -24.68 + ZnOH+ 4.447e-11 3.474e-11 -10.352 -10.459 -0.107 (0) + Zn(OH)2 3.884e-13 3.975e-13 -12.411 -12.401 0.010 (0) + Zn(OH)3- 1.603e-18 1.253e-18 -17.795 -17.902 -0.107 (0) + Zn(OH)4-2 5.312e-25 1.979e-25 -24.275 -24.704 -0.429 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Fix_H+ -6.00 -6.00 0.00 H+ + H2(g) -39.95 -43.05 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -3.50 -6.67 -3.18 N2 + NH3(g) -58.70 -56.90 1.80 NH3 + O2(g) -3.38 -6.28 -2.89 O2 + Zn(OH)2(e) -7.00 4.50 11.50 Zn(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 10. +------------------------------------- + + USE solution 1 + USE surface 1 + EQUILIBRIUM_PHASES 1 + Fix_H+ -6.2500e+00 NaOH 10.0 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. +Using surface 1. +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Fix_H+ -6.25 -6.25 0.00 + NaOH is reactant 1.000e+01 1.000e+01 4.869e-05 + +------------------------------Surface composition------------------------------ + +Diffuse Double Layer Surface-Complexation Model + +Hfo + 4.647e-05 Surface charge, eq + 8.304e-02 sigma, C/m² + 7.941e-02 psi, V + -3.091e+00 -F*psi/RT + 4.545e-02 exp(-F*psi/RT) + 6.000e+02 specific area, m²/g + 5.400e+01 m² for 9.000e-02 g + + +Hfo_s + 5.000e-06 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_sOH 3.436e-06 0.687 3.436e-06 -5.464 + Hfo_sOH2+ 1.329e-06 0.266 1.329e-06 -5.876 + Hfo_sO- 2.034e-07 0.041 2.034e-07 -6.692 + Hfo_sOZn+ 3.186e-08 0.006 3.186e-08 -7.497 + +Hfo_w + 2.000e-04 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_wOH 1.383e-04 0.692 1.383e-04 -3.859 + Hfo_wOH2+ 5.350e-05 0.268 5.350e-05 -4.272 + Hfo_wO- 8.190e-06 0.041 8.190e-06 -5.087 + Hfo_wOZn+ 1.343e-09 0.000 1.343e-09 -8.872 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + N 1.000e-01 1.000e-01 + Na 9.995e-02 9.995e-02 + Zn 6.679e-08 6.679e-08 + +----------------------------Description of solution---------------------------- + + pH = 6.250 Charge balance + pe = 13.666 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 9862 + Density (g/cm³) = 1.00265 + Volume (L) = 1.00583 + Activity of water = 0.997 + Ionic strength (mol/kgw) = 9.998e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -6.577e-07 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -4.647e-05 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02 + Iterations = 14 + Total H = 1.110123e+02 + Total O = 5.580617e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 6.813e-07 5.623e-07 -6.167 -6.250 -0.083 0.00 + OH- 2.355e-08 1.794e-08 -7.628 -7.746 -0.118 -3.73 + H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -42.992 -42.982 0.010 28.61 +N(-3) 0.000e+00 + NH4+ 0.000e+00 0.000e+00 -53.741 -53.869 -0.128 18.17 + NH3 0.000e+00 0.000e+00 -56.874 -56.864 0.010 24.42 +N(0) 2.979e-07 + N2 1.490e-07 1.524e-07 -6.827 -6.817 0.010 29.29 +N(3) 5.489e-13 + NO2- 5.489e-13 4.136e-13 -12.261 -12.383 -0.123 25.24 +N(5) 1.000e-01 + NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 +Na 9.995e-02 + Na+ 9.995e-02 7.847e-02 -1.000 -1.105 -0.105 -1.09 + NaOH 1.376e-19 1.408e-19 -18.862 -18.852 0.010 (0) +O(0) 7.448e-07 + O2 3.724e-07 3.811e-07 -6.429 -6.419 0.010 30.40 +Zn 6.679e-08 + Zn+2 6.673e-08 2.510e-08 -7.176 -7.600 -0.425 -24.68 + ZnOH+ 6.244e-11 4.878e-11 -10.205 -10.312 -0.107 (0) + Zn(OH)2 9.700e-13 9.926e-13 -12.013 -12.003 0.010 (0) + Zn(OH)3- 7.121e-18 5.563e-18 -17.147 -17.255 -0.107 (0) + Zn(OH)4-2 4.195e-24 1.563e-24 -23.377 -23.806 -0.429 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Fix_H+ -6.25 -6.25 0.00 H+ + H2(g) -39.88 -42.98 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -3.64 -6.82 -3.18 N2 + NH3(g) -58.66 -56.86 1.80 NH3 + O2(g) -3.53 -6.42 -2.89 O2 + Zn(OH)2(e) -6.60 4.90 11.50 Zn(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 11. +------------------------------------- + + USE solution 1 + USE surface 1 + EQUILIBRIUM_PHASES 1 + Fix_H+ -6.5000e+00 NaOH 10.0 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. +Using surface 1. +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Fix_H+ -6.50 -6.50 0.00 + NaOH is reactant 1.000e+01 1.000e+01 3.899e-05 + +------------------------------Surface composition------------------------------ + +Diffuse Double Layer Surface-Complexation Model + +Hfo + 3.722e-05 Surface charge, eq + 6.651e-02 sigma, C/m² + 6.921e-02 psi, V + -2.694e+00 -F*psi/RT + 6.762e-02 exp(-F*psi/RT) + 6.000e+02 specific area, m²/g + 5.400e+01 m² for 9.000e-02 g + + +Hfo_s + 5.000e-06 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_sOH 3.546e-06 0.709 3.546e-06 -5.450 + Hfo_sOH2+ 1.148e-06 0.230 1.148e-06 -5.940 + Hfo_sO- 2.510e-07 0.050 2.510e-07 -6.600 + Hfo_sOZn+ 5.523e-08 0.011 5.523e-08 -7.258 + +Hfo_w + 2.000e-04 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_wOH 1.434e-04 0.717 1.434e-04 -3.843 + Hfo_wOH2+ 4.642e-05 0.232 4.642e-05 -4.333 + Hfo_wO- 1.015e-05 0.051 1.015e-05 -4.993 + Hfo_wOZn+ 2.339e-09 0.000 2.339e-09 -8.631 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + N 1.000e-01 1.000e-01 + Na 9.996e-02 9.996e-02 + Zn 4.243e-08 4.243e-08 + +----------------------------Description of solution---------------------------- + + pH = 6.500 Charge balance + pe = 13.380 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 9862 + Density (g/cm³) = 1.00265 + Volume (L) = 1.00583 + Activity of water = 0.997 + Ionic strength (mol/kgw) = 9.998e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -3.412e-07 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -3.722e-05 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02 + Iterations = 14 + Total H = 1.110124e+02 + Total O = 5.580618e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 3.831e-07 3.162e-07 -6.417 -6.500 -0.083 0.00 + OH- 4.188e-08 3.190e-08 -7.378 -7.496 -0.118 -3.73 + H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -42.921 -42.911 0.010 28.61 +N(-3) 0.000e+00 + NH4+ 0.000e+00 0.000e+00 -53.956 -54.084 -0.128 18.17 + NH3 0.000e+00 0.000e+00 -56.838 -56.828 0.010 24.42 +N(0) 2.144e-07 + N2 1.072e-07 1.097e-07 -6.970 -6.960 0.010 29.29 +N(3) 6.470e-13 + NO2- 6.470e-13 4.875e-13 -12.189 -12.312 -0.123 25.24 +N(5) 1.000e-01 + NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 +Na 9.996e-02 + Na+ 9.996e-02 7.848e-02 -1.000 -1.105 -0.105 -1.09 + NaOH 2.446e-19 2.503e-19 -18.611 -18.601 0.010 (0) +O(0) 5.360e-07 + O2 2.680e-07 2.742e-07 -6.572 -6.562 0.010 30.40 +Zn 4.243e-08 + Zn+2 4.236e-08 1.594e-08 -7.373 -7.798 -0.425 -24.68 + ZnOH+ 7.049e-11 5.507e-11 -10.152 -10.259 -0.107 (0) + Zn(OH)2 1.947e-12 1.993e-12 -11.711 -11.701 0.010 (0) + Zn(OH)3- 2.542e-17 1.986e-17 -16.595 -16.702 -0.107 (0) + Zn(OH)4-2 2.663e-23 9.919e-24 -22.575 -23.004 -0.429 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Fix_H+ -6.50 -6.50 0.00 H+ + H2(g) -39.81 -42.91 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -3.78 -6.96 -3.18 N2 + NH3(g) -58.62 -56.83 1.80 NH3 + O2(g) -3.67 -6.56 -2.89 O2 + Zn(OH)2(e) -6.30 5.20 11.50 Zn(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 12. +------------------------------------- + + USE solution 1 + USE surface 1 + EQUILIBRIUM_PHASES 1 + Fix_H+ -6.7500e+00 NaOH 10.0 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. +Using surface 1. +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Fix_H+ -6.75 -6.75 0.00 + NaOH is reactant 1.000e+01 1.000e+01 3.058e-05 + +------------------------------Surface composition------------------------------ + +Diffuse Double Layer Surface-Complexation Model + +Hfo + 2.911e-05 Surface charge, eq + 5.203e-02 sigma, C/m² + 5.854e-02 psi, V + -2.279e+00 -F*psi/RT + 1.024e-01 exp(-F*psi/RT) + 6.000e+02 specific area, m²/g + 5.400e+01 m² for 9.000e-02 g + + +Hfo_s + 5.000e-06 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_sOH 3.624e-06 0.725 3.624e-06 -5.441 + Hfo_sOH2+ 9.990e-07 0.200 9.990e-07 -6.000 + Hfo_sO- 3.012e-07 0.060 3.012e-07 -6.521 + Hfo_sOZn+ 7.564e-08 0.015 7.564e-08 -7.121 + +Hfo_w + 2.000e-04 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_wOH 1.472e-04 0.736 1.472e-04 -3.832 + Hfo_wOH2+ 4.057e-05 0.203 4.057e-05 -4.392 + Hfo_wO- 1.223e-05 0.061 1.223e-05 -4.912 + Hfo_wOZn+ 3.217e-09 0.000 3.217e-09 -8.493 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + N 1.000e-01 1.000e-01 + Na 9.997e-02 9.997e-02 + Zn 2.114e-08 2.114e-08 + +----------------------------Description of solution---------------------------- + + pH = 6.750 Charge balance + pe = 13.095 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 9862 + Density (g/cm³) = 1.00265 + Volume (L) = 1.00583 + Activity of water = 0.997 + Ionic strength (mol/kgw) = 9.999e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -1.409e-07 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.911e-05 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 + Iterations = 14 + Total H = 1.110124e+02 + Total O = 5.580619e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 2.155e-07 1.778e-07 -6.667 -6.750 -0.083 0.00 + OH- 7.448e-08 5.672e-08 -7.128 -7.246 -0.118 -3.73 + H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -42.849 -42.839 0.010 28.61 +N(-3) 0.000e+00 + NH4+ 0.000e+00 0.000e+00 -54.170 -54.298 -0.128 18.17 + NH3 0.000e+00 0.000e+00 -56.802 -56.792 0.010 24.42 +N(0) 1.543e-07 + N2 7.715e-08 7.895e-08 -7.113 -7.103 0.010 29.29 +N(3) 7.627e-13 + NO2- 7.627e-13 5.746e-13 -12.118 -12.241 -0.123 25.24 +N(5) 1.000e-01 + NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 +Na 9.997e-02 + Na+ 9.997e-02 7.849e-02 -1.000 -1.105 -0.105 -1.09 + NaOH 4.351e-19 4.452e-19 -18.361 -18.351 0.010 (0) +O(0) 3.858e-07 + O2 1.929e-07 1.974e-07 -6.715 -6.705 0.010 30.40 +Zn 2.114e-08 + Zn+2 2.108e-08 7.929e-09 -7.676 -8.101 -0.425 -24.68 + ZnOH+ 6.237e-11 4.872e-11 -10.205 -10.312 -0.107 (0) + Zn(OH)2 3.064e-12 3.135e-12 -11.514 -11.504 0.010 (0) + Zn(OH)3- 7.112e-17 5.556e-17 -16.148 -16.255 -0.107 (0) + Zn(OH)4-2 1.325e-22 4.935e-23 -21.878 -22.307 -0.429 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Fix_H+ -6.75 -6.75 0.00 H+ + H2(g) -39.74 -42.84 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -3.93 -7.10 -3.18 N2 + NH3(g) -58.59 -56.79 1.80 NH3 + O2(g) -3.81 -6.70 -2.89 O2 + Zn(OH)2(e) -6.10 5.40 11.50 Zn(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 13. +------------------------------------- + + USE solution 1 + USE surface 1 + EQUILIBRIUM_PHASES 1 + Fix_H+ -7 NaOH 10.0 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. +Using surface 1. +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Fix_H+ -7.00 -7.00 0.00 + NaOH is reactant 1.000e+01 1.000e+01 2.326e-05 + +------------------------------Surface composition------------------------------ + +Diffuse Double Layer Surface-Complexation Model + +Hfo + 2.201e-05 Surface charge, eq + 3.934e-02 sigma, C/m² + 4.745e-02 psi, V + -1.847e+00 -F*psi/RT + 1.577e-01 exp(-F*psi/RT) + 6.000e+02 specific area, m²/g + 5.400e+01 m² for 9.000e-02 g + + +Hfo_s + 5.000e-06 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_sOH 3.681e-06 0.736 3.681e-06 -5.434 + Hfo_sOH2+ 8.787e-07 0.176 8.787e-07 -6.056 + Hfo_sO- 3.532e-07 0.071 3.532e-07 -6.452 + Hfo_sOZn+ 8.746e-08 0.017 8.746e-08 -7.058 + +Hfo_w + 2.000e-04 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_wOH 1.498e-04 0.749 1.498e-04 -3.824 + Hfo_wOH2+ 3.577e-05 0.179 3.577e-05 -4.446 + Hfo_wO- 1.438e-05 0.072 1.438e-05 -4.842 + Hfo_wOZn+ 3.728e-09 0.000 3.728e-09 -8.428 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + N 1.000e-01 1.000e-01 + Na 9.998e-02 9.998e-02 + Zn 8.811e-09 8.811e-09 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 12.809 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 9862 + Density (g/cm³) = 1.00265 + Volume (L) = 1.00583 + Activity of water = 0.997 + Ionic strength (mol/kgw) = 9.999e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.134e-08 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.201e-05 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 + Iterations = 14 + Total H = 1.110124e+02 + Total O = 5.580619e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.324e-07 1.009e-07 -6.878 -6.996 -0.118 -3.73 + H+ 1.212e-07 1.000e-07 -6.917 -7.000 -0.083 0.00 + H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -42.778 -42.768 0.010 28.61 +N(-3) 0.000e+00 + NH4+ 0.000e+00 0.000e+00 -54.384 -54.512 -0.128 18.17 + NH3 0.000e+00 0.000e+00 -56.767 -56.757 0.010 24.42 +N(0) 1.111e-07 + N2 5.553e-08 5.682e-08 -7.256 -7.246 0.010 29.29 +N(3) 8.991e-13 + NO2- 8.991e-13 6.774e-13 -12.046 -12.169 -0.123 25.24 +N(5) 1.000e-01 + NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 +Na 9.998e-02 + Na+ 9.998e-02 7.849e-02 -1.000 -1.105 -0.105 -1.09 + NaOH 7.738e-19 7.918e-19 -18.111 -18.101 0.010 (0) +O(0) 2.776e-07 + O2 1.388e-07 1.420e-07 -6.858 -6.848 0.010 30.40 +Zn 8.811e-09 + Zn+2 8.761e-09 3.296e-09 -8.057 -8.482 -0.425 -24.68 + ZnOH+ 4.610e-11 3.601e-11 -10.336 -10.444 -0.107 (0) + Zn(OH)2 4.027e-12 4.121e-12 -11.395 -11.385 0.010 (0) + Zn(OH)3- 1.662e-16 1.299e-16 -15.779 -15.886 -0.107 (0) + Zn(OH)4-2 5.508e-22 2.051e-22 -21.259 -21.688 -0.429 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Fix_H+ -7.00 -7.00 0.00 H+ + H2(g) -39.67 -42.77 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -4.07 -7.25 -3.18 N2 + NH3(g) -58.55 -56.76 1.80 NH3 + O2(g) -3.96 -6.85 -2.89 O2 + Zn(OH)2(e) -5.99 5.51 11.50 Zn(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 14. +------------------------------------- + + USE solution 1 + USE surface 1 + EQUILIBRIUM_PHASES 1 + Fix_H+ -7.2500e+00 NaOH 10.0 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. +Using surface 1. +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Fix_H+ -7.25 -7.25 0.00 + NaOH is reactant 1.000e+01 1.000e+01 1.679e-05 + +------------------------------Surface composition------------------------------ + +Diffuse Double Layer Surface-Complexation Model + +Hfo + 1.575e-05 Surface charge, eq + 2.814e-02 sigma, C/m² + 3.597e-02 psi, V + -1.400e+00 -F*psi/RT + 2.466e-01 exp(-F*psi/RT) + 6.000e+02 specific area, m²/g + 5.400e+01 m² for 9.000e-02 g + + +Hfo_s + 5.000e-06 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_sOH 3.720e-06 0.744 3.720e-06 -5.429 + Hfo_sOH2+ 7.809e-07 0.156 7.809e-07 -6.107 + Hfo_sO- 4.060e-07 0.081 4.060e-07 -6.391 + Hfo_sOZn+ 9.270e-08 0.019 9.270e-08 -7.033 + +Hfo_w + 2.000e-04 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_wOH 1.516e-04 0.758 1.516e-04 -3.819 + Hfo_wOH2+ 3.183e-05 0.159 3.183e-05 -4.497 + Hfo_wO- 1.655e-05 0.083 1.655e-05 -4.781 + Hfo_wOZn+ 3.956e-09 0.000 3.956e-09 -8.403 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + N 1.000e-01 1.000e-01 + Na 9.998e-02 9.998e-02 + Zn 3.340e-09 3.340e-09 + +----------------------------Description of solution---------------------------- + + pH = 7.250 Charge balance + pe = 12.523 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 9863 + Density (g/cm³) = 1.00265 + Volume (L) = 1.00583 + Activity of water = 0.997 + Ionic strength (mol/kgw) = 9.999e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.674e-07 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.575e-05 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 + Iterations = 14 + Total H = 1.110124e+02 + Total O = 5.580620e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 2.355e-07 1.794e-07 -6.628 -6.746 -0.118 -3.73 + H+ 6.813e-08 5.623e-08 -7.167 -7.250 -0.083 0.00 + H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -42.706 -42.696 0.010 28.61 +N(-3) 0.000e+00 + NH4+ 0.000e+00 0.000e+00 -54.599 -54.727 -0.128 18.17 + NH3 0.000e+00 0.000e+00 -56.731 -56.721 0.010 24.42 +N(0) 7.992e-08 + N2 3.996e-08 4.089e-08 -7.398 -7.388 0.010 29.29 +N(3) 1.060e-12 + NO2- 1.060e-12 7.985e-13 -11.975 -12.098 -0.123 25.24 +N(5) 1.000e-01 + NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 +Na 9.998e-02 + Na+ 9.998e-02 7.850e-02 -1.000 -1.105 -0.105 -1.09 + NaOH 1.376e-18 1.408e-18 -17.861 -17.851 0.010 (0) +O(0) 1.998e-07 + O2 9.990e-08 1.022e-07 -7.000 -6.990 0.010 30.40 +Zn 3.340e-09 + Zn+2 3.304e-09 1.243e-09 -8.481 -8.905 -0.425 -24.68 + ZnOH+ 3.092e-11 2.416e-11 -10.510 -10.617 -0.107 (0) + Zn(OH)2 4.803e-12 4.915e-12 -11.318 -11.308 0.010 (0) + Zn(OH)3- 3.526e-16 2.755e-16 -15.453 -15.560 -0.107 (0) + Zn(OH)4-2 2.077e-21 7.737e-22 -20.682 -21.111 -0.429 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Fix_H+ -7.25 -7.25 0.00 H+ + H2(g) -39.60 -42.70 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -4.21 -7.39 -3.18 N2 + NH3(g) -58.52 -56.72 1.80 NH3 + O2(g) -4.10 -6.99 -2.89 O2 + Zn(OH)2(e) -5.91 5.59 11.50 Zn(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 15. +------------------------------------- + + USE solution 1 + USE surface 1 + EQUILIBRIUM_PHASES 1 + Fix_H+ -7.5000e+00 NaOH 10.0 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. +Using surface 1. +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Fix_H+ -7.50 -7.50 0.00 + NaOH is reactant 1.000e+01 1.000e+01 1.094e-05 + +------------------------------Surface composition------------------------------ + +Diffuse Double Layer Surface-Complexation Model + +Hfo + 1.013e-05 Surface charge, eq + 1.811e-02 sigma, C/m² + 2.418e-02 psi, V + -9.410e-01 -F*psi/RT + 3.902e-01 exp(-F*psi/RT) + 6.000e+02 specific area, m²/g + 5.400e+01 m² for 9.000e-02 g + + +Hfo_s + 5.000e-06 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_sOH 3.746e-06 0.749 3.746e-06 -5.426 + Hfo_sOH2+ 6.997e-07 0.140 6.997e-07 -6.155 + Hfo_sO- 4.595e-07 0.092 4.595e-07 -6.338 + Hfo_sOZn+ 9.474e-08 0.019 9.474e-08 -7.023 + +Hfo_w + 2.000e-04 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_wOH 1.527e-04 0.764 1.527e-04 -3.816 + Hfo_wOH2+ 2.853e-05 0.143 2.853e-05 -4.545 + Hfo_wO- 1.873e-05 0.094 1.873e-05 -4.727 + Hfo_wOZn+ 4.045e-09 0.000 4.045e-09 -8.393 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + N 1.000e-01 1.000e-01 + Na 9.999e-02 9.999e-02 + Zn 1.217e-09 1.217e-09 + +----------------------------Description of solution---------------------------- + + pH = 7.500 Charge balance + pe = 12.237 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 9863 + Density (g/cm³) = 1.00265 + Volume (L) = 1.00583 + Activity of water = 0.997 + Ionic strength (mol/kgw) = 1.000e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 3.806e-07 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.013e-05 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 + Iterations = 14 + Total H = 1.110124e+02 + Total O = 5.580621e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 4.188e-07 3.190e-07 -6.378 -6.496 -0.118 -3.73 + H+ 3.831e-08 3.162e-08 -7.417 -7.500 -0.083 0.00 + H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -42.635 -42.625 0.010 28.61 +N(-3) 0.000e+00 + NH4+ 0.000e+00 0.000e+00 -54.813 -54.941 -0.128 18.17 + NH3 0.000e+00 0.000e+00 -56.695 -56.685 0.010 24.42 +N(0) 5.752e-08 + N2 2.876e-08 2.943e-08 -7.541 -7.531 0.010 29.29 +N(3) 1.249e-12 + NO2- 1.249e-12 9.412e-13 -11.903 -12.026 -0.123 25.24 +N(5) 1.000e-01 + NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 +Na 9.999e-02 + Na+ 9.999e-02 7.850e-02 -1.000 -1.105 -0.105 -1.09 + NaOH 2.447e-18 2.504e-18 -17.611 -17.601 0.010 (0) +O(0) 1.438e-07 + O2 7.190e-08 7.357e-08 -7.143 -7.133 0.010 30.40 +Zn 1.217e-09 + Zn+2 1.192e-09 4.484e-10 -8.924 -9.348 -0.425 -24.68 + ZnOH+ 1.983e-11 1.549e-11 -10.703 -10.810 -0.107 (0) + Zn(OH)2 5.479e-12 5.606e-12 -11.261 -11.251 0.010 (0) + Zn(OH)3- 7.152e-16 5.587e-16 -15.146 -15.253 -0.107 (0) + Zn(OH)4-2 7.493e-21 2.791e-21 -20.125 -20.554 -0.429 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Fix_H+ -7.50 -7.50 0.00 H+ + H2(g) -39.52 -42.62 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -4.36 -7.53 -3.18 N2 + NH3(g) -58.48 -56.69 1.80 NH3 + O2(g) -4.24 -7.13 -2.89 O2 + Zn(OH)2(e) -5.85 5.65 11.50 Zn(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 16. +------------------------------------- + + USE solution 1 + USE surface 1 + EQUILIBRIUM_PHASES 1 + Fix_H+ -7.7500e+00 NaOH 10.0 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. +Using surface 1. +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Fix_H+ -7.75 -7.75 0.00 + NaOH is reactant 1.000e+01 1.000e+01 5.407e-06 + +------------------------------Surface composition------------------------------ + +Diffuse Double Layer Surface-Complexation Model + +Hfo + 4.962e-06 Surface charge, eq + 8.867e-03 sigma, C/m² + 1.217e-02 psi, V + -4.736e-01 -F*psi/RT + 6.228e-01 exp(-F*psi/RT) + 6.000e+02 specific area, m²/g + 5.400e+01 m² for 9.000e-02 g + + +Hfo_s + 5.000e-06 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_sOH 3.760e-06 0.752 3.760e-06 -5.425 + Hfo_sOH2+ 6.303e-07 0.126 6.303e-07 -6.200 + Hfo_sO- 5.139e-07 0.103 5.139e-07 -6.289 + Hfo_sOZn+ 9.548e-08 0.019 9.548e-08 -7.020 + +Hfo_w + 2.000e-04 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_wOH 1.533e-04 0.767 1.533e-04 -3.814 + Hfo_wOH2+ 2.570e-05 0.129 2.570e-05 -4.590 + Hfo_wO- 2.096e-05 0.105 2.096e-05 -4.679 + Hfo_wOZn+ 4.077e-09 0.000 4.077e-09 -8.390 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + N 1.000e-01 1.000e-01 + Na 1.000e-01 1.000e-01 + Zn 4.403e-10 4.403e-10 + +----------------------------Description of solution---------------------------- + + pH = 7.750 Charge balance + pe = 11.952 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 9863 + Density (g/cm³) = 1.00265 + Volume (L) = 1.00583 + Activity of water = 0.997 + Ionic strength (mol/kgw) = 1.000e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 7.233e-07 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -4.962e-06 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 14 + Total H = 1.110124e+02 + Total O = 5.580621e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 7.448e-07 5.672e-07 -6.128 -6.246 -0.118 -3.73 + H+ 2.155e-08 1.778e-08 -7.667 -7.750 -0.083 0.00 + H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -42.563 -42.553 0.010 28.61 +N(-3) 0.000e+00 + NH4+ 0.000e+00 0.000e+00 -55.027 -55.155 -0.128 18.17 + NH3 0.000e+00 0.000e+00 -56.659 -56.649 0.010 24.42 +N(0) 4.139e-08 + N2 2.070e-08 2.118e-08 -7.684 -7.674 0.010 29.29 +N(3) 1.473e-12 + NO2- 1.473e-12 1.109e-12 -11.832 -11.955 -0.123 25.24 +N(5) 1.000e-01 + NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 +Na 1.000e-01 + Na+ 1.000e-01 7.851e-02 -1.000 -1.105 -0.105 -1.09 + NaOH 4.352e-18 4.453e-18 -17.361 -17.351 0.010 (0) +O(0) 1.035e-07 + O2 5.174e-08 5.295e-08 -7.286 -7.276 0.010 30.40 +Zn 4.403e-10 + Zn+2 4.217e-10 1.586e-10 -9.375 -9.800 -0.425 -24.68 + ZnOH+ 1.248e-11 9.748e-12 -10.904 -11.011 -0.107 (0) + Zn(OH)2 6.129e-12 6.272e-12 -11.213 -11.203 0.010 (0) + Zn(OH)3- 1.423e-15 1.112e-15 -14.847 -14.954 -0.107 (0) + Zn(OH)4-2 2.651e-20 9.873e-21 -19.577 -20.006 -0.429 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Fix_H+ -7.75 -7.75 0.00 H+ + H2(g) -39.45 -42.55 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -4.50 -7.67 -3.18 N2 + NH3(g) -58.45 -56.65 1.80 NH3 + O2(g) -4.38 -7.28 -2.89 O2 + Zn(OH)2(e) -5.80 5.70 11.50 Zn(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 17. +------------------------------------- + + USE solution 1 + USE surface 1 + EQUILIBRIUM_PHASES 1 + Fix_H+ -8 NaOH 10.0 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. +Using surface 1. +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Fix_H+ -8.00 -8.00 0.00 + NaOH is reactant 1.000e+01 1.000e+01 -1.389e-07 + +------------------------------Surface composition------------------------------ + +Diffuse Double Layer Surface-Complexation Model + +Hfo + 1.787e-08 Surface charge, eq + 3.193e-05 sigma, C/m² + 4.423e-05 psi, V + -1.722e-03 -F*psi/RT + 9.983e-01 exp(-F*psi/RT) + 6.000e+02 specific area, m²/g + 5.400e+01 m² for 9.000e-02 g + + +Hfo_s + 5.000e-06 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_sOH 3.765e-06 0.753 3.765e-06 -5.424 + Hfo_sO- 5.708e-07 0.114 5.708e-07 -6.244 + Hfo_sOH2+ 5.688e-07 0.114 5.688e-07 -6.245 + Hfo_sOZn+ 9.575e-08 0.019 9.575e-08 -7.019 + +Hfo_w + 2.000e-04 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_wOH 1.535e-04 0.768 1.535e-04 -3.814 + Hfo_wO- 2.328e-05 0.116 2.328e-05 -4.633 + Hfo_wOH2+ 2.320e-05 0.116 2.320e-05 -4.635 + Hfo_wOZn+ 4.089e-09 0.000 4.089e-09 -8.388 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + N 1.000e-01 1.000e-01 + Na 1.000e-01 1.000e-01 + Zn 1.628e-10 1.628e-10 + +----------------------------Description of solution---------------------------- + + pH = 8.000 Charge balance + pe = 11.666 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 9863 + Density (g/cm³) = 1.00265 + Volume (L) = 1.00583 + Activity of water = 0.997 + Ionic strength (mol/kgw) = 1.000e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.312e-06 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.787e-08 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 14 + Total H = 1.110124e+02 + Total O = 5.580622e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.324e-06 1.009e-06 -5.878 -5.996 -0.118 -3.73 + H+ 1.212e-08 1.000e-08 -7.917 -8.000 -0.083 0.00 + H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -42.492 -42.482 0.010 28.61 +N(-3) 0.000e+00 + NH4+ 0.000e+00 0.000e+00 -55.241 -55.369 -0.128 18.17 + NH3 0.000e+00 0.000e+00 -56.624 -56.614 0.010 24.42 +N(0) 2.979e-08 + N2 1.490e-08 1.524e-08 -7.827 -7.817 0.010 29.29 +N(3) 1.736e-12 + NO2- 1.736e-12 1.308e-12 -11.761 -11.883 -0.123 25.24 +N(5) 1.000e-01 + NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 +Na 1.000e-01 + Na+ 1.000e-01 7.851e-02 -1.000 -1.105 -0.105 -1.09 + NaOH 7.739e-18 7.920e-18 -17.111 -17.101 0.010 (0) +O(0) 7.448e-08 + O2 3.724e-08 3.811e-08 -7.429 -7.419 0.010 30.40 +Zn 1.628e-10 + Zn+2 1.482e-10 5.574e-11 -9.829 -10.254 -0.425 -24.68 + ZnOH+ 7.797e-12 6.091e-12 -11.108 -11.215 -0.107 (0) + Zn(OH)2 6.811e-12 6.969e-12 -11.167 -11.157 0.010 (0) + Zn(OH)3- 2.812e-15 2.196e-15 -14.551 -14.658 -0.107 (0) + Zn(OH)4-2 9.315e-20 3.469e-20 -19.031 -19.460 -0.429 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Fix_H+ -8.00 -8.00 0.00 H+ + H2(g) -39.38 -42.48 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -4.64 -7.82 -3.18 N2 + NH3(g) -58.41 -56.61 1.80 NH3 + O2(g) -4.53 -7.42 -2.89 O2 + Zn(OH)2(e) -5.76 5.74 11.50 Zn(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 18. +------------------------------------- + + END +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 19. +------------------------------------- + + USER_GRAPH 1 + -detach + END +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 20. +------------------------------------- + + USER_GRAPH 2 Example 8 + -chart_title "Total Zn = 1e-4 molal" + -headings pH Zn_solute Zn_weak_sites Zn_strong_sites Charge_balance + -axis_titles pH "Moles per kilogram water" "Charge balance, in milliequivalents" + -axis_scale x_axis 5.0 8.0 1 0.25 + -axis_scale y_axis 1e-8 1e-3 1 1 log + -axis_scale sy_axis -0.15 0 0.03 + -start + 10 GRAPH_X -LA("H+") + 20 GRAPH_Y MOL("Zn+2"), MOL("Hfo_wOZn+"), MOL("Hfo_sOZn+") + 30 GRAPH_SY CHARGE_BALANCE * 1e3 + -end + USE solution 2 + USE surface 1 + EQUILIBRIUM_PHASES 1 + Fix_H+ -5 NaOH 10.0 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 2. +Using surface 1. +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Fix_H+ -5.00 -5.00 0.00 + NaOH is reactant 1.000e+01 1.000e+01 1.399e-04 + +------------------------------Surface composition------------------------------ + +Diffuse Double Layer Surface-Complexation Model + +Hfo + 1.124e-04 Surface charge, eq + 2.008e-01 sigma, C/m² + 1.228e-01 psi, V + -4.780e+00 -F*psi/RT + 8.398e-03 exp(-F*psi/RT) + 6.000e+02 specific area, m²/g + 5.400e+01 m² for 9.000e-02 g + + +Hfo_s + 5.000e-06 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_sOH2+ 2.612e-06 0.522 2.612e-06 -5.583 + Hfo_sOH 2.055e-06 0.411 2.055e-06 -5.687 + Hfo_sOZn+ 2.958e-07 0.059 2.958e-07 -6.529 + Hfo_sO- 3.704e-08 0.007 3.704e-08 -7.431 + +Hfo_w + 2.000e-04 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_wOH2+ 1.110e-04 0.555 1.110e-04 -3.954 + Hfo_wOH 8.737e-05 0.437 8.737e-05 -4.059 + Hfo_wO- 1.575e-06 0.008 1.575e-06 -5.803 + Hfo_wOZn+ 1.317e-08 0.000 1.317e-08 -7.881 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + N 1.000e-01 1.000e-01 + Na 9.967e-02 9.967e-02 + Zn 9.969e-05 9.969e-05 + +----------------------------Description of solution---------------------------- + + pH = 5.000 Charge balance + pe = 15.095 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 9861 + Density (g/cm³) = 1.00265 + Volume (L) = 1.00583 + Activity of water = 0.997 + Ionic strength (mol/kgw) = 1.000e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -1.211e-05 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.124e-04 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.06 + Iterations = 21 + Total H = 1.110122e+02 + Total O = 5.580609e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.212e-05 1.000e-05 -4.917 -5.000 -0.083 0.00 + OH- 1.325e-09 1.009e-09 -8.878 -8.996 -0.118 -3.73 + H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -43.349 -43.339 0.010 28.61 +N(-3) 0.000e+00 + NH4+ 0.000e+00 0.000e+00 -52.670 -52.798 -0.128 18.17 + NH3 0.000e+00 0.000e+00 -57.052 -57.042 0.010 24.42 +N(0) 1.543e-06 + N2 7.715e-07 7.895e-07 -6.113 -6.103 0.010 29.29 +N(3) 2.412e-13 + NO2- 2.412e-13 1.817e-13 -12.618 -12.741 -0.123 25.24 +N(5) 1.000e-01 + NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 +Na 9.967e-02 + Na+ 9.967e-02 7.825e-02 -1.001 -1.107 -0.105 -1.09 + NaOH 7.714e-21 7.893e-21 -20.113 -20.103 0.010 (0) +O(0) 3.857e-06 + O2 1.929e-06 1.974e-06 -5.715 -5.705 0.010 30.40 +Zn 9.969e-05 + Zn+2 9.969e-05 3.749e-05 -4.001 -4.426 -0.425 -24.68 + ZnOH+ 5.245e-09 4.097e-09 -8.280 -8.388 -0.107 (0) + Zn(OH)2 4.582e-12 4.688e-12 -11.339 -11.329 0.010 (0) + Zn(OH)3- 1.891e-18 1.478e-18 -17.723 -17.830 -0.107 (0) + Zn(OH)4-2 6.267e-26 2.334e-26 -25.203 -25.632 -0.429 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Fix_H+ -5.00 -5.00 0.00 H+ + H2(g) -40.24 -43.34 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -2.93 -6.10 -3.18 N2 + NH3(g) -58.84 -57.04 1.80 NH3 + O2(g) -2.81 -5.70 -2.89 O2 + Zn(OH)2(e) -5.93 5.57 11.50 Zn(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 21. +------------------------------------- + + USE solution 2 + USE surface 1 + EQUILIBRIUM_PHASES 1 + Fix_H+ -5.2500e+00 NaOH 10.0 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 2. +Using surface 1. +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Fix_H+ -5.25 -5.25 0.00 + NaOH is reactant 1.000e+01 1.000e+01 1.177e-04 + +------------------------------Surface composition------------------------------ + +Diffuse Double Layer Surface-Complexation Model + +Hfo + 9.689e-05 Surface charge, eq + 1.731e-01 sigma, C/m² + 1.153e-01 psi, V + -4.489e+00 -F*psi/RT + 1.123e-02 exp(-F*psi/RT) + 6.000e+02 specific area, m²/g + 5.400e+01 m² for 9.000e-02 g + + +Hfo_s + 5.000e-06 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_sOH 2.155e-06 0.431 2.155e-06 -5.667 + Hfo_sOH2+ 2.059e-06 0.412 2.059e-06 -5.686 + Hfo_sOZn+ 7.340e-07 0.147 7.340e-07 -6.134 + Hfo_sO- 5.165e-08 0.010 5.166e-08 -7.287 + +Hfo_w + 2.000e-04 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_wOH 1.010e-04 0.505 1.010e-04 -3.996 + Hfo_wOH2+ 9.653e-05 0.483 9.653e-05 -4.015 + Hfo_wO- 2.421e-06 0.012 2.421e-06 -5.616 + Hfo_wOZn+ 3.603e-08 0.000 3.603e-08 -7.443 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + N 1.000e-01 1.000e-01 + Na 9.970e-02 9.970e-02 + Zn 9.923e-05 9.923e-05 + +----------------------------Description of solution---------------------------- + + pH = 5.250 Charge balance + pe = 14.809 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 9860 + Density (g/cm³) = 1.00265 + Volume (L) = 1.00583 + Activity of water = 0.997 + Ionic strength (mol/kgw) = 1.000e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -6.802e-06 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -9.689e-05 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05 + Iterations = 21 + Total H = 1.110122e+02 + Total O = 5.580611e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 6.813e-06 5.623e-06 -5.167 -5.250 -0.083 0.00 + OH- 2.355e-09 1.794e-09 -8.628 -8.746 -0.118 -3.73 + H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -43.278 -43.268 0.010 28.61 +N(-3) 0.000e+00 + NH4+ 0.000e+00 0.000e+00 -52.884 -53.012 -0.128 18.17 + NH3 0.000e+00 0.000e+00 -57.016 -57.006 0.010 24.42 +N(0) 1.111e-06 + N2 5.553e-07 5.683e-07 -6.255 -6.245 0.010 29.29 +N(3) 2.843e-13 + NO2- 2.843e-13 2.142e-13 -12.546 -12.669 -0.123 25.24 +N(5) 1.000e-01 + NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 +Na 9.970e-02 + Na+ 9.970e-02 7.827e-02 -1.001 -1.106 -0.105 -1.09 + NaOH 1.372e-20 1.404e-20 -19.863 -19.853 0.010 (0) +O(0) 2.776e-06 + O2 1.388e-06 1.420e-06 -5.858 -5.848 0.010 30.40 +Zn 9.923e-05 + Zn+2 9.922e-05 3.732e-05 -4.003 -4.428 -0.425 -24.68 + ZnOH+ 9.283e-09 7.252e-09 -8.032 -8.140 -0.107 (0) + Zn(OH)2 1.442e-11 1.476e-11 -10.841 -10.831 0.010 (0) + Zn(OH)3- 1.059e-17 8.270e-18 -16.975 -17.083 -0.107 (0) + Zn(OH)4-2 6.238e-25 2.323e-25 -24.205 -24.634 -0.429 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Fix_H+ -5.25 -5.25 0.00 H+ + H2(g) -40.17 -43.27 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -3.07 -6.25 -3.18 N2 + NH3(g) -58.80 -57.01 1.80 NH3 + O2(g) -2.96 -5.85 -2.89 O2 + Zn(OH)2(e) -5.43 6.07 11.50 Zn(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 22. +------------------------------------- + + USE solution 2 + USE surface 1 + EQUILIBRIUM_PHASES 1 + Fix_H+ -5.5000e+00 NaOH 10.0 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 2. +Using surface 1. +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Fix_H+ -5.50 -5.50 0.00 + NaOH is reactant 1.000e+01 1.000e+01 9.831e-05 + +------------------------------Surface composition------------------------------ + +Diffuse Double Layer Surface-Complexation Model + +Hfo + 8.259e-05 Surface charge, eq + 1.476e-01 sigma, C/m² + 1.073e-01 psi, V + -4.178e+00 -F*psi/RT + 1.533e-02 exp(-F*psi/RT) + 6.000e+02 specific area, m²/g + 5.400e+01 m² for 9.000e-02 g + + +Hfo_s + 5.000e-06 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_sOH 1.935e-06 0.387 1.935e-06 -5.713 + Hfo_sOZn+ 1.585e-06 0.317 1.585e-06 -5.800 + Hfo_sOH2+ 1.419e-06 0.284 1.419e-06 -5.848 + Hfo_sO- 6.044e-08 0.012 6.044e-08 -7.219 + +Hfo_w + 2.000e-04 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_wOH 1.133e-04 0.566 1.133e-04 -3.946 + Hfo_wOH2+ 8.309e-05 0.415 8.309e-05 -4.080 + Hfo_wO- 3.538e-06 0.018 3.538e-06 -5.451 + Hfo_wOZn+ 9.715e-08 0.000 9.715e-08 -7.013 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + N 1.000e-01 1.000e-01 + Na 9.972e-02 9.972e-02 + Zn 9.832e-05 9.832e-05 + +----------------------------Description of solution---------------------------- + + pH = 5.500 Charge balance + pe = 14.523 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 9859 + Density (g/cm³) = 1.00265 + Volume (L) = 1.00583 + Activity of water = 0.997 + Ionic strength (mol/kgw) = 1.001e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -3.811e-06 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -8.259e-05 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.04 + Iterations = 21 + Total H = 1.110123e+02 + Total O = 5.580613e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 3.831e-06 3.162e-06 -5.417 -5.500 -0.083 0.00 + OH- 4.189e-09 3.190e-09 -8.378 -8.496 -0.118 -3.73 + H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -43.206 -43.196 0.010 28.61 +N(-3) 0.000e+00 + NH4+ 0.000e+00 0.000e+00 -53.098 -53.226 -0.128 18.17 + NH3 0.000e+00 0.000e+00 -56.981 -56.971 0.010 24.42 +N(0) 7.997e-07 + N2 3.999e-07 4.092e-07 -6.398 -6.388 0.010 29.29 +N(3) 3.352e-13 + NO2- 3.352e-13 2.525e-13 -12.475 -12.598 -0.123 25.24 +N(5) 1.000e-01 + NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 +Na 9.972e-02 + Na+ 9.972e-02 7.828e-02 -1.001 -1.106 -0.105 -1.09 + NaOH 2.440e-20 2.497e-20 -19.613 -19.603 0.010 (0) +O(0) 1.997e-06 + O2 9.987e-07 1.022e-06 -6.001 -5.991 0.010 30.40 +Zn 9.832e-05 + Zn+2 9.830e-05 3.697e-05 -4.007 -4.432 -0.425 -24.68 + ZnOH+ 1.636e-08 1.278e-08 -7.786 -7.894 -0.107 (0) + Zn(OH)2 4.518e-11 4.623e-11 -10.345 -10.335 0.010 (0) + Zn(OH)3- 5.898e-17 4.607e-17 -16.229 -16.337 -0.107 (0) + Zn(OH)4-2 6.180e-24 2.301e-24 -23.209 -23.638 -0.429 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Fix_H+ -5.50 -5.50 0.00 H+ + H2(g) -40.10 -43.20 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -3.21 -6.39 -3.18 N2 + NH3(g) -58.77 -56.97 1.80 NH3 + O2(g) -3.10 -5.99 -2.89 O2 + Zn(OH)2(e) -4.94 6.56 11.50 Zn(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 23. +------------------------------------- + + USE solution 2 + USE surface 1 + EQUILIBRIUM_PHASES 1 + Fix_H+ -5.7500e+00 NaOH 10.0 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 2. +Using surface 1. +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Fix_H+ -5.75 -5.75 0.00 + NaOH is reactant 1.000e+01 1.000e+01 8.082e-05 + +------------------------------Surface composition------------------------------ + +Diffuse Double Layer Surface-Complexation Model + +Hfo + 6.970e-05 Surface charge, eq + 1.245e-01 sigma, C/m² + 9.893e-02 psi, V + -3.851e+00 -F*psi/RT + 2.126e-02 exp(-F*psi/RT) + 6.000e+02 specific area, m²/g + 5.400e+01 m² for 9.000e-02 g + + +Hfo_s + 5.000e-06 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_sOZn+ 2.764e-06 0.553 2.764e-06 -5.558 + Hfo_sOH 1.387e-06 0.277 1.387e-06 -5.858 + Hfo_sOH2+ 7.937e-07 0.159 7.937e-07 -6.100 + Hfo_sO- 5.552e-08 0.011 5.552e-08 -7.256 + +Hfo_w + 2.000e-04 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_wOH 1.239e-04 0.619 1.239e-04 -3.907 + Hfo_wOH2+ 7.090e-05 0.354 7.090e-05 -4.149 + Hfo_wO- 4.959e-06 0.025 4.959e-06 -5.305 + Hfo_wOZn+ 2.585e-07 0.001 2.585e-07 -6.588 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + N 1.000e-01 1.000e-01 + Na 9.973e-02 9.973e-02 + Zn 9.698e-05 9.698e-05 + +----------------------------Description of solution---------------------------- + + pH = 5.750 Charge balance + pe = 14.237 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 9859 + Density (g/cm³) = 1.00265 + Volume (L) = 1.00583 + Activity of water = 0.997 + Ionic strength (mol/kgw) = 1.001e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -2.118e-06 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -6.970e-05 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03 + Iterations = 22 + Total H = 1.110123e+02 + Total O = 5.580615e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 2.155e-06 1.778e-06 -5.667 -5.750 -0.083 0.00 + OH- 7.449e-09 5.672e-09 -8.128 -8.246 -0.118 -3.73 + H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -43.135 -43.125 0.010 28.61 +N(-3) 0.000e+00 + NH4+ 0.000e+00 0.000e+00 -53.313 -53.441 -0.128 18.17 + NH3 0.000e+00 0.000e+00 -56.945 -56.935 0.010 24.42 +N(0) 5.751e-07 + N2 2.876e-07 2.943e-07 -6.541 -6.531 0.010 29.29 +N(3) 3.950e-13 + NO2- 3.950e-13 2.976e-13 -12.403 -12.526 -0.123 25.24 +N(5) 1.000e-01 + NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 +Na 9.973e-02 + Na+ 9.973e-02 7.830e-02 -1.001 -1.106 -0.105 -1.09 + NaOH 4.340e-20 4.441e-20 -19.362 -19.352 0.010 (0) +O(0) 1.438e-06 + O2 7.189e-07 7.357e-07 -6.143 -6.133 0.010 30.40 +Zn 9.698e-05 + Zn+2 9.695e-05 3.646e-05 -4.013 -4.438 -0.425 -24.68 + ZnOH+ 2.868e-08 2.241e-08 -7.542 -7.650 -0.107 (0) + Zn(OH)2 1.409e-10 1.442e-10 -9.851 -9.841 0.010 (0) + Zn(OH)3- 3.271e-16 2.555e-16 -15.485 -15.593 -0.107 (0) + Zn(OH)4-2 6.095e-23 2.270e-23 -22.215 -22.644 -0.429 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Fix_H+ -5.75 -5.75 0.00 H+ + H2(g) -40.02 -43.12 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -3.36 -6.53 -3.18 N2 + NH3(g) -58.73 -56.94 1.80 NH3 + O2(g) -3.24 -6.13 -2.89 O2 + Zn(OH)2(e) -4.44 7.06 11.50 Zn(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 24. +------------------------------------- + + USE solution 2 + USE surface 1 + EQUILIBRIUM_PHASES 1 + Fix_H+ -6 NaOH 10.0 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 2. +Using surface 1. +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Fix_H+ -6.00 -6.00 0.00 + NaOH is reactant 1.000e+01 1.000e+01 6.522e-05 + +------------------------------Surface composition------------------------------ + +Diffuse Double Layer Surface-Complexation Model + +Hfo + 5.821e-05 Surface charge, eq + 1.040e-01 sigma, C/m² + 9.013e-02 psi, V + -3.508e+00 -F*psi/RT + 2.995e-02 exp(-F*psi/RT) + 6.000e+02 specific area, m²/g + 5.400e+01 m² for 9.000e-02 g + + +Hfo_s + 5.000e-06 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_sOZn+ 3.828e-06 0.766 3.828e-06 -5.417 + Hfo_sOH 7.791e-07 0.156 7.791e-07 -6.108 + Hfo_sOH2+ 3.532e-07 0.071 3.532e-07 -6.452 + Hfo_sO- 3.937e-08 0.008 3.937e-08 -7.405 + +Hfo_w + 2.000e-04 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_wOH 1.325e-04 0.663 1.325e-04 -3.878 + Hfo_wOH2+ 6.008e-05 0.300 6.008e-05 -4.221 + Hfo_wO- 6.698e-06 0.033 6.698e-06 -5.174 + Hfo_wOZn+ 6.820e-07 0.003 6.820e-07 -6.166 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + N 1.000e-01 1.000e-01 + Na 9.975e-02 9.975e-02 + Zn 9.549e-05 9.549e-05 + +----------------------------Description of solution---------------------------- + + pH = 6.000 Charge balance + pe = 13.952 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 9860 + Density (g/cm³) = 1.00265 + Volume (L) = 1.00583 + Activity of water = 0.997 + Ionic strength (mol/kgw) = 1.001e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -1.147e-06 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -5.821e-05 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03 + Iterations = 22 + Total H = 1.110123e+02 + Total O = 5.580617e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.212e-06 1.000e-06 -5.917 -6.000 -0.083 0.00 + OH- 1.325e-08 1.009e-08 -7.878 -7.996 -0.118 -3.73 + H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -43.063 -43.053 0.010 28.61 +N(-3) 0.000e+00 + NH4+ 0.000e+00 0.000e+00 -53.527 -53.655 -0.128 18.17 + NH3 0.000e+00 0.000e+00 -56.909 -56.899 0.010 24.42 +N(0) 4.139e-07 + N2 2.070e-07 2.118e-07 -6.684 -6.674 0.010 29.29 +N(3) 4.657e-13 + NO2- 4.657e-13 3.508e-13 -12.332 -12.455 -0.123 25.24 +N(5) 1.000e-01 + NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 +Na 9.975e-02 + Na+ 9.975e-02 7.831e-02 -1.001 -1.106 -0.105 -1.09 + NaOH 7.719e-20 7.899e-20 -19.112 -19.102 0.010 (0) +O(0) 1.035e-06 + O2 5.174e-07 5.295e-07 -6.286 -6.276 0.010 30.40 +Zn 9.549e-05 + Zn+2 9.544e-05 3.589e-05 -4.020 -4.445 -0.425 -24.68 + ZnOH+ 5.021e-08 3.922e-08 -7.299 -7.406 -0.107 (0) + Zn(OH)2 4.386e-10 4.488e-10 -9.358 -9.348 0.010 (0) + Zn(OH)3- 1.811e-15 1.414e-15 -14.742 -14.849 -0.107 (0) + Zn(OH)4-2 6.000e-22 2.234e-22 -21.222 -21.651 -0.429 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Fix_H+ -6.00 -6.00 0.00 H+ + H2(g) -39.95 -43.05 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -3.50 -6.67 -3.18 N2 + NH3(g) -58.70 -56.90 1.80 NH3 + O2(g) -3.38 -6.28 -2.89 O2 + Zn(OH)2(e) -3.95 7.55 11.50 Zn(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 25. +------------------------------------- + + USE solution 2 + USE surface 1 + EQUILIBRIUM_PHASES 1 + Fix_H+ -6.2500e+00 NaOH 10.0 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 2. +Using surface 1. +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Fix_H+ -6.25 -6.25 0.00 + NaOH is reactant 1.000e+01 1.000e+01 5.093e-05 + +------------------------------Surface composition------------------------------ + +Diffuse Double Layer Surface-Complexation Model + +Hfo + 4.811e-05 Surface charge, eq + 8.597e-02 sigma, C/m² + 8.102e-02 psi, V + -3.154e+00 -F*psi/RT + 4.270e-02 exp(-F*psi/RT) + 6.000e+02 specific area, m²/g + 5.400e+01 m² for 9.000e-02 g + + +Hfo_s + 5.000e-06 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_sOZn+ 4.478e-06 0.896 4.478e-06 -5.349 + Hfo_sOH 3.663e-07 0.073 3.663e-07 -6.436 + Hfo_sOH2+ 1.331e-07 0.027 1.331e-07 -6.876 + Hfo_sO- 2.309e-08 0.005 2.309e-08 -7.637 + +Hfo_w + 2.000e-04 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_wOH 1.390e-04 0.695 1.390e-04 -3.857 + Hfo_wOH2+ 5.050e-05 0.253 5.050e-05 -4.297 + Hfo_wO- 8.759e-06 0.044 8.759e-06 -5.058 + Hfo_wOZn+ 1.779e-06 0.009 1.779e-06 -5.750 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + N 1.000e-01 1.000e-01 + Na 9.976e-02 9.976e-02 + Zn 9.374e-05 9.374e-05 + +----------------------------Description of solution---------------------------- + + pH = 6.250 Charge balance + pe = 13.666 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 9860 + Density (g/cm³) = 1.00265 + Volume (L) = 1.00583 + Activity of water = 0.997 + Ionic strength (mol/kgw) = 1.001e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -5.675e-07 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -4.811e-05 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02 + Iterations = 22 + Total H = 1.110124e+02 + Total O = 5.580618e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 6.813e-07 5.623e-07 -6.167 -6.250 -0.083 0.00 + OH- 2.355e-08 1.794e-08 -7.628 -7.746 -0.118 -3.73 + H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -42.992 -42.982 0.010 28.61 +N(-3) 0.000e+00 + NH4+ 0.000e+00 0.000e+00 -53.741 -53.869 -0.128 18.17 + NH3 0.000e+00 0.000e+00 -56.874 -56.864 0.010 24.42 +N(0) 2.979e-07 + N2 1.490e-07 1.524e-07 -6.827 -6.817 0.010 29.29 +N(3) 5.489e-13 + NO2- 5.489e-13 4.135e-13 -12.260 -12.383 -0.123 25.24 +N(5) 1.000e-01 + NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 +Na 9.976e-02 + Na+ 9.976e-02 7.832e-02 -1.001 -1.106 -0.105 -1.09 + NaOH 1.373e-19 1.405e-19 -18.862 -18.852 0.010 (0) +O(0) 7.447e-07 + O2 3.723e-07 3.810e-07 -6.429 -6.419 0.010 30.40 +Zn 9.374e-05 + Zn+2 9.365e-05 3.522e-05 -4.028 -4.453 -0.425 -24.68 + ZnOH+ 8.762e-08 6.845e-08 -7.057 -7.165 -0.107 (0) + Zn(OH)2 1.361e-09 1.393e-09 -8.866 -8.856 0.010 (0) + Zn(OH)3- 9.992e-15 7.805e-15 -14.000 -14.108 -0.107 (0) + Zn(OH)4-2 5.888e-21 2.192e-21 -20.230 -20.659 -0.429 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Fix_H+ -6.25 -6.25 0.00 H+ + H2(g) -39.88 -42.98 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -3.64 -6.82 -3.18 N2 + NH3(g) -58.66 -56.86 1.80 NH3 + O2(g) -3.53 -6.42 -2.89 O2 + Zn(OH)2(e) -3.46 8.04 11.50 Zn(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 26. +------------------------------------- + + USE solution 2 + USE surface 1 + EQUILIBRIUM_PHASES 1 + Fix_H+ -6.5000e+00 NaOH 10.0 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 2. +Using surface 1. +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Fix_H+ -6.50 -6.50 0.00 + NaOH is reactant 1.000e+01 1.000e+01 3.593e-05 + +------------------------------Surface composition------------------------------ + +Diffuse Double Layer Surface-Complexation Model + +Hfo + 3.957e-05 Surface charge, eq + 7.070e-02 sigma, C/m² + 7.195e-02 psi, V + -2.801e+00 -F*psi/RT + 6.077e-02 exp(-F*psi/RT) + 6.000e+02 specific area, m²/g + 5.400e+01 m² for 9.000e-02 g + + +Hfo_s + 5.000e-06 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_sOZn+ 4.781e-06 0.956 4.781e-06 -5.320 + Hfo_sOH 1.598e-07 0.032 1.598e-07 -6.797 + Hfo_sOH2+ 4.647e-08 0.009 4.647e-08 -7.333 + Hfo_sO- 1.258e-08 0.003 1.258e-08 -7.900 + +Hfo_w + 2.000e-04 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_wOH 1.428e-04 0.714 1.428e-04 -3.845 + Hfo_wOH2+ 4.152e-05 0.208 4.152e-05 -4.382 + Hfo_wO- 1.124e-05 0.056 1.124e-05 -4.949 + Hfo_wOZn+ 4.474e-06 0.022 4.474e-06 -5.349 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + N 1.000e-01 1.000e-01 + Na 9.978e-02 9.978e-02 + Zn 9.075e-05 9.075e-05 + +----------------------------Description of solution---------------------------- + + pH = 6.500 Charge balance + pe = 13.380 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 9860 + Density (g/cm³) = 1.00265 + Volume (L) = 1.00583 + Activity of water = 0.997 + Ionic strength (mol/kgw) = 1.001e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = -1.822e-07 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -3.957e-05 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02 + Iterations = 22 + Total H = 1.110124e+02 + Total O = 5.580620e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 3.832e-07 3.162e-07 -6.417 -6.500 -0.083 0.00 + OH- 4.189e-08 3.190e-08 -7.378 -7.496 -0.118 -3.73 + H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -42.921 -42.910 0.010 28.61 +N(-3) 0.000e+00 + NH4+ 0.000e+00 0.000e+00 -53.955 -54.084 -0.128 18.17 + NH3 0.000e+00 0.000e+00 -56.838 -56.828 0.010 24.42 +N(0) 2.145e-07 + N2 1.072e-07 1.097e-07 -6.970 -6.960 0.010 29.29 +N(3) 6.471e-13 + NO2- 6.471e-13 4.875e-13 -12.189 -12.312 -0.123 25.24 +N(5) 1.000e-01 + NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 +Na 9.978e-02 + Na+ 9.978e-02 7.833e-02 -1.001 -1.106 -0.105 -1.09 + NaOH 2.442e-19 2.499e-19 -18.612 -18.602 0.010 (0) +O(0) 5.359e-07 + O2 2.679e-07 2.742e-07 -6.572 -6.562 0.010 30.40 +Zn 9.075e-05 + Zn+2 9.059e-05 3.407e-05 -4.043 -4.468 -0.425 -24.68 + ZnOH+ 1.507e-07 1.177e-07 -6.822 -6.929 -0.107 (0) + Zn(OH)2 4.163e-09 4.260e-09 -8.381 -8.371 0.010 (0) + Zn(OH)3- 5.435e-14 4.246e-14 -13.265 -13.372 -0.107 (0) + Zn(OH)4-2 5.695e-20 2.121e-20 -19.245 -19.674 -0.429 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Fix_H+ -6.50 -6.50 0.00 H+ + H2(g) -39.81 -42.91 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -3.78 -6.96 -3.18 N2 + NH3(g) -58.62 -56.83 1.80 NH3 + O2(g) -3.67 -6.56 -2.89 O2 + Zn(OH)2(e) -2.97 8.53 11.50 Zn(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 27. +------------------------------------- + + USE solution 2 + USE surface 1 + EQUILIBRIUM_PHASES 1 + Fix_H+ -6.7500e+00 NaOH 10.0 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 2. +Using surface 1. +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Fix_H+ -6.75 -6.75 0.00 + NaOH is reactant 1.000e+01 1.000e+01 1.705e-05 + +------------------------------Surface composition------------------------------ + +Diffuse Double Layer Surface-Complexation Model + +Hfo + 3.287e-05 Surface charge, eq + 5.874e-02 sigma, C/m² + 6.371e-02 psi, V + -2.480e+00 -F*psi/RT + 8.376e-02 exp(-F*psi/RT) + 6.000e+02 specific area, m²/g + 5.400e+01 m² for 9.000e-02 g + + +Hfo_s + 5.000e-06 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_sOZn+ 4.905e-06 0.981 4.905e-06 -5.309 + Hfo_sOH 7.162e-08 0.014 7.162e-08 -7.145 + Hfo_sOH2+ 1.615e-08 0.003 1.615e-08 -7.792 + Hfo_sO- 7.277e-09 0.001 7.277e-09 -8.138 + +Hfo_w + 2.000e-04 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_wOH 1.430e-04 0.715 1.430e-04 -3.845 + Hfo_wOH2+ 3.224e-05 0.161 3.224e-05 -4.492 + Hfo_wO- 1.453e-05 0.073 1.453e-05 -4.838 + Hfo_wOZn+ 1.025e-05 0.051 1.025e-05 -4.989 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + N 1.000e-01 1.000e-01 + Na 9.980e-02 9.980e-02 + Zn 8.484e-05 8.484e-05 + +----------------------------Description of solution---------------------------- + + pH = 6.750 Charge balance + pe = 13.094 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 9861 + Density (g/cm³) = 1.00265 + Volume (L) = 1.00583 + Activity of water = 0.997 + Ionic strength (mol/kgw) = 1.001e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.338e-07 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -3.287e-05 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02 + Iterations = 22 + Total H = 1.110124e+02 + Total O = 5.580621e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 2.155e-07 1.778e-07 -6.667 -6.750 -0.083 0.00 + OH- 7.449e-08 5.672e-08 -7.128 -7.246 -0.118 -3.73 + H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -42.849 -42.839 0.010 28.61 +N(-3) 0.000e+00 + NH4+ 0.000e+00 0.000e+00 -54.169 -54.297 -0.128 18.17 + NH3 0.000e+00 0.000e+00 -56.802 -56.792 0.010 24.42 +N(0) 1.545e-07 + N2 7.727e-08 7.907e-08 -7.112 -7.102 0.010 29.29 +N(3) 7.630e-13 + NO2- 7.630e-13 5.748e-13 -12.117 -12.240 -0.123 25.24 +N(5) 1.000e-01 + NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 +Na 9.980e-02 + Na+ 9.980e-02 7.835e-02 -1.001 -1.106 -0.105 -1.09 + NaOH 4.343e-19 4.444e-19 -18.362 -18.352 0.010 (0) +O(0) 3.855e-07 + O2 1.927e-07 1.972e-07 -6.715 -6.705 0.010 30.40 +Zn 8.484e-05 + Zn+2 8.458e-05 3.181e-05 -4.073 -4.497 -0.425 -24.68 + ZnOH+ 2.502e-07 1.955e-07 -6.602 -6.709 -0.107 (0) + Zn(OH)2 1.229e-08 1.258e-08 -7.910 -7.900 0.010 (0) + Zn(OH)3- 2.854e-13 2.229e-13 -12.545 -12.652 -0.107 (0) + Zn(OH)4-2 5.317e-19 1.980e-19 -18.274 -18.703 -0.429 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Fix_H+ -6.75 -6.75 0.00 H+ + H2(g) -39.74 -42.84 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -3.93 -7.10 -3.18 N2 + NH3(g) -58.59 -56.79 1.80 NH3 + O2(g) -3.81 -6.71 -2.89 O2 + Zn(OH)2(e) -2.50 9.00 11.50 Zn(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 28. +------------------------------------- + + USE solution 2 + USE surface 1 + EQUILIBRIUM_PHASES 1 + Fix_H+ -7 NaOH 10.0 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 2. +Using surface 1. +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Fix_H+ -7.00 -7.00 0.00 + NaOH is reactant 1.000e+01 1.000e+01 -7.649e-06 + +------------------------------Surface composition------------------------------ + +Diffuse Double Layer Surface-Complexation Model + +Hfo + 2.819e-05 Surface charge, eq + 5.037e-02 sigma, C/m² + 5.718e-02 psi, V + -2.226e+00 -F*psi/RT + 1.080e-01 exp(-F*psi/RT) + 6.000e+02 specific area, m²/g + 5.400e+01 m² for 9.000e-02 g + + +Hfo_s + 5.000e-06 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_sOZn+ 4.953e-06 0.991 4.953e-06 -5.305 + Hfo_sOH 3.577e-08 0.007 3.577e-08 -7.447 + Hfo_sOH2+ 5.846e-09 0.001 5.846e-09 -8.233 + Hfo_sO- 5.014e-09 0.001 5.014e-09 -8.300 + +Hfo_w + 2.000e-04 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_wOH 1.381e-04 0.690 1.381e-04 -3.860 + Hfo_wOH2+ 2.256e-05 0.113 2.256e-05 -4.647 + Hfo_wOZn+ 2.002e-05 0.100 2.002e-05 -4.699 + Hfo_wO- 1.935e-05 0.097 1.935e-05 -4.713 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + N 1.000e-01 1.000e-01 + Na 9.982e-02 9.982e-02 + Zn 7.503e-05 7.503e-05 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 12.809 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 9861 + Density (g/cm³) = 1.00265 + Volume (L) = 1.00583 + Activity of water = 0.997 + Ionic strength (mol/kgw) = 1.001e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 4.724e-07 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.819e-05 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 + Iterations = 23 + Total H = 1.110125e+02 + Total O = 5.580624e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.325e-07 1.009e-07 -6.878 -6.996 -0.118 -3.73 + H+ 1.212e-07 1.000e-07 -6.917 -7.000 -0.083 0.00 + H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -42.778 -42.768 0.010 28.61 +N(-3) 0.000e+00 + NH4+ 0.000e+00 0.000e+00 -54.384 -54.512 -0.128 18.17 + NH3 0.000e+00 0.000e+00 -56.767 -56.757 0.010 24.42 +N(0) 1.110e-07 + N2 5.552e-08 5.682e-08 -7.256 -7.246 0.010 29.29 +N(3) 8.991e-13 + NO2- 8.991e-13 6.773e-13 -12.046 -12.169 -0.123 25.24 +N(5) 1.000e-01 + NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 +Na 9.982e-02 + Na+ 9.982e-02 7.837e-02 -1.001 -1.106 -0.105 -1.09 + NaOH 7.725e-19 7.905e-19 -18.112 -18.102 0.010 (0) +O(0) 2.776e-07 + O2 1.388e-07 1.420e-07 -6.858 -6.848 0.010 30.40 +Zn 7.503e-05 + Zn+2 7.460e-05 2.806e-05 -4.127 -4.552 -0.425 -24.68 + ZnOH+ 3.925e-07 3.066e-07 -6.406 -6.513 -0.107 (0) + Zn(OH)2 3.428e-08 3.508e-08 -7.465 -7.455 0.010 (0) + Zn(OH)3- 1.415e-12 1.106e-12 -11.849 -11.956 -0.107 (0) + Zn(OH)4-2 4.690e-18 1.746e-18 -17.329 -17.758 -0.429 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Fix_H+ -7.00 -7.00 0.00 H+ + H2(g) -39.67 -42.77 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -4.07 -7.25 -3.18 N2 + NH3(g) -58.55 -56.76 1.80 NH3 + O2(g) -3.96 -6.85 -2.89 O2 + Zn(OH)2(e) -2.05 9.45 11.50 Zn(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 29. +------------------------------------- + + USE solution 2 + USE surface 1 + EQUILIBRIUM_PHASES 1 + Fix_H+ -7.2500e+00 NaOH 10.0 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 2. +Using surface 1. +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Fix_H+ -7.25 -7.25 0.00 + NaOH is reactant 1.000e+01 1.000e+01 -3.630e-05 + +------------------------------Surface composition------------------------------ + +Diffuse Double Layer Surface-Complexation Model + +Hfo + 2.512e-05 Surface charge, eq + 4.488e-02 sigma, C/m² + 5.252e-02 psi, V + -2.044e+00 -F*psi/RT + 1.295e-01 exp(-F*psi/RT) + 6.000e+02 specific area, m²/g + 5.400e+01 m² for 9.000e-02 g + + +Hfo_s + 5.000e-06 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_sOZn+ 4.973e-06 0.995 4.973e-06 -5.303 + Hfo_sOH 2.032e-08 0.004 2.032e-08 -7.692 + Hfo_sO- 4.224e-09 0.001 4.224e-09 -8.374 + Hfo_sOH2+ 2.240e-09 0.000 2.240e-09 -8.650 + +Hfo_w + 2.000e-04 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_wOH 1.270e-04 0.635 1.270e-04 -3.896 + Hfo_wOZn+ 3.255e-05 0.163 3.255e-05 -4.487 + Hfo_wO- 2.641e-05 0.132 2.641e-05 -4.578 + Hfo_wOH2+ 1.400e-05 0.070 1.400e-05 -4.854 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + N 1.000e-01 1.000e-01 + Na 9.985e-02 9.985e-02 + Zn 6.248e-05 6.248e-05 + +----------------------------Description of solution---------------------------- + + pH = 7.250 Charge balance + pe = 12.523 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 9861 + Density (g/cm³) = 1.00265 + Volume (L) = 1.00583 + Activity of water = 0.997 + Ionic strength (mol/kgw) = 1.000e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 9.254e-07 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.512e-05 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 + Iterations = 23 + Total H = 1.110125e+02 + Total O = 5.580627e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 2.355e-07 1.794e-07 -6.628 -6.746 -0.118 -3.73 + H+ 6.813e-08 5.623e-08 -7.167 -7.250 -0.083 0.00 + H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -42.706 -42.696 0.010 28.61 +N(-3) 0.000e+00 + NH4+ 0.000e+00 0.000e+00 -54.598 -54.727 -0.128 18.17 + NH3 0.000e+00 0.000e+00 -56.731 -56.721 0.010 24.42 +N(0) 7.993e-08 + N2 3.997e-08 4.090e-08 -7.398 -7.388 0.010 29.29 +N(3) 1.060e-12 + NO2- 1.060e-12 7.985e-13 -11.975 -12.098 -0.123 25.24 +N(5) 1.000e-01 + NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 +Na 9.985e-02 + Na+ 9.985e-02 7.839e-02 -1.001 -1.106 -0.105 -1.09 + NaOH 1.374e-18 1.406e-18 -17.862 -17.852 0.010 (0) +O(0) 1.998e-07 + O2 9.989e-08 1.022e-07 -7.000 -6.990 0.010 30.40 +Zn 6.248e-05 + Zn+2 6.181e-05 2.325e-05 -4.209 -4.634 -0.425 -24.68 + ZnOH+ 5.783e-07 4.517e-07 -6.238 -6.345 -0.107 (0) + Zn(OH)2 8.983e-08 9.192e-08 -7.047 -7.037 0.010 (0) + Zn(OH)3- 6.595e-12 5.152e-12 -11.181 -11.288 -0.107 (0) + Zn(OH)4-2 3.886e-17 1.447e-17 -16.411 -16.840 -0.429 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Fix_H+ -7.25 -7.25 0.00 H+ + H2(g) -39.60 -42.70 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -4.21 -7.39 -3.18 N2 + NH3(g) -58.52 -56.72 1.80 NH3 + O2(g) -4.10 -6.99 -2.89 O2 + Zn(OH)2(e) -1.64 9.86 11.50 Zn(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 30. +------------------------------------- + + USE solution 2 + USE surface 1 + EQUILIBRIUM_PHASES 1 + Fix_H+ -7.5000e+00 NaOH 10.0 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 2. +Using surface 1. +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Fix_H+ -7.50 -7.50 0.00 + NaOH is reactant 1.000e+01 1.000e+01 -6.535e-05 + +------------------------------Surface composition------------------------------ + +Diffuse Double Layer Surface-Complexation Model + +Hfo + 2.288e-05 Surface charge, eq + 4.088e-02 sigma, C/m² + 4.889e-02 psi, V + -1.903e+00 -F*psi/RT + 1.491e-01 exp(-F*psi/RT) + 6.000e+02 specific area, m²/g + 5.400e+01 m² for 9.000e-02 g + + +Hfo_s + 5.000e-06 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_sOZn+ 4.982e-06 0.996 4.982e-06 -5.303 + Hfo_sOH 1.269e-08 0.003 1.269e-08 -7.896 + Hfo_sO- 4.074e-09 0.001 4.074e-09 -8.390 + Hfo_sOH2+ 9.061e-10 0.000 9.061e-10 -9.043 + +Hfo_w + 2.000e-04 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_wOH 1.109e-04 0.555 1.109e-04 -3.955 + Hfo_wOZn+ 4.558e-05 0.228 4.558e-05 -4.341 + Hfo_wO- 3.560e-05 0.178 3.560e-05 -4.449 + Hfo_wOH2+ 7.916e-06 0.040 7.916e-06 -5.102 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + N 1.000e-01 1.000e-01 + Na 9.988e-02 9.988e-02 + Zn 4.944e-05 4.944e-05 + +----------------------------Description of solution---------------------------- + + pH = 7.500 Charge balance + pe = 12.237 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 9861 + Density (g/cm³) = 1.00265 + Volume (L) = 1.00583 + Activity of water = 0.997 + Ionic strength (mol/kgw) = 1.000e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.631e-06 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.288e-05 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 + Iterations = 23 + Total H = 1.110126e+02 + Total O = 5.580630e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 4.189e-07 3.190e-07 -6.378 -6.496 -0.118 -3.73 + H+ 3.831e-08 3.162e-08 -7.417 -7.500 -0.083 0.00 + H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -42.635 -42.625 0.010 28.61 +N(-3) 0.000e+00 + NH4+ 0.000e+00 0.000e+00 -54.812 -54.940 -0.128 18.17 + NH3 0.000e+00 0.000e+00 -56.695 -56.685 0.010 24.42 +N(0) 5.760e-08 + N2 2.880e-08 2.947e-08 -7.541 -7.531 0.010 29.29 +N(3) 1.250e-12 + NO2- 1.250e-12 9.414e-13 -11.903 -12.026 -0.123 25.24 +N(5) 1.000e-01 + NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 +Na 9.988e-02 + Na+ 9.988e-02 7.841e-02 -1.001 -1.106 -0.105 -1.09 + NaOH 2.444e-18 2.501e-18 -17.612 -17.602 0.010 (0) +O(0) 1.437e-07 + O2 7.185e-08 7.353e-08 -7.144 -7.134 0.010 30.40 +Zn 4.944e-05 + Zn+2 4.841e-05 1.821e-05 -4.315 -4.740 -0.425 -24.68 + ZnOH+ 8.055e-07 6.292e-07 -6.094 -6.201 -0.107 (0) + Zn(OH)2 2.225e-07 2.277e-07 -6.653 -6.643 0.010 (0) + Zn(OH)3- 2.905e-11 2.269e-11 -10.537 -10.644 -0.107 (0) + Zn(OH)4-2 3.043e-16 1.133e-16 -15.517 -15.946 -0.429 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Fix_H+ -7.50 -7.50 0.00 H+ + H2(g) -39.52 -42.62 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -4.35 -7.53 -3.18 N2 + NH3(g) -58.48 -56.68 1.80 NH3 + O2(g) -4.24 -7.13 -2.89 O2 + Zn(OH)2(e) -1.24 10.26 11.50 Zn(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 31. +------------------------------------- + + USE solution 2 + USE surface 1 + EQUILIBRIUM_PHASES 1 + Fix_H+ -7.7500e+00 NaOH 10.0 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 2. +Using surface 1. +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Fix_H+ -7.75 -7.75 0.00 + NaOH is reactant 1.000e+01 1.000e+01 -9.247e-05 + +------------------------------Surface composition------------------------------ + +Diffuse Double Layer Surface-Complexation Model + +Hfo + 2.080e-05 Surface charge, eq + 3.717e-02 sigma, C/m² + 4.535e-02 psi, V + -1.765e+00 -F*psi/RT + 1.711e-01 exp(-F*psi/RT) + 6.000e+02 specific area, m²/g + 5.400e+01 m² for 9.000e-02 g + + +Hfo_s + 5.000e-06 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_sOZn+ 4.987e-06 0.997 4.987e-06 -5.302 + Hfo_sOH 8.387e-09 0.002 8.387e-09 -8.076 + Hfo_sO- 4.171e-09 0.001 4.171e-09 -8.380 + Hfo_sOH2+ 3.863e-10 0.000 3.863e-10 -9.413 + +Hfo_w + 2.000e-04 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_wOH 9.233e-05 0.462 9.233e-05 -4.035 + Hfo_wOZn+ 5.749e-05 0.287 5.749e-05 -4.240 + Hfo_wO- 4.592e-05 0.230 4.592e-05 -4.338 + Hfo_wOH2+ 4.253e-06 0.021 4.253e-06 -5.371 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + N 1.000e-01 1.000e-01 + Na 9.991e-02 9.991e-02 + Zn 3.752e-05 3.752e-05 + +----------------------------Description of solution---------------------------- + + pH = 7.750 Charge balance + pe = 11.951 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 9862 + Density (g/cm³) = 1.00265 + Volume (L) = 1.00583 + Activity of water = 0.997 + Ionic strength (mol/kgw) = 1.000e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.832e-06 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -2.080e-05 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 + Iterations = 23 + Total H = 1.110126e+02 + Total O = 5.580632e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 7.448e-07 5.672e-07 -6.128 -6.246 -0.118 -3.73 + H+ 2.155e-08 1.778e-08 -7.667 -7.750 -0.083 0.00 + H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -42.563 -42.553 0.010 28.61 +N(-3) 0.000e+00 + NH4+ 0.000e+00 0.000e+00 -55.025 -55.153 -0.128 18.17 + NH3 0.000e+00 0.000e+00 -56.657 -56.647 0.010 24.42 +N(0) 4.167e-08 + N2 2.083e-08 2.132e-08 -7.681 -7.671 0.010 29.29 +N(3) 1.475e-12 + NO2- 1.475e-12 1.111e-12 -11.831 -11.954 -0.123 25.24 +N(5) 1.000e-01 + NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 +Na 9.991e-02 + Na+ 9.991e-02 7.844e-02 -1.000 -1.105 -0.105 -1.09 + NaOH 4.348e-18 4.449e-18 -17.362 -17.352 0.010 (0) +O(0) 1.032e-07 + O2 5.161e-08 5.281e-08 -7.287 -7.277 0.010 30.40 +Zn 3.752e-05 + Zn+2 3.594e-05 1.352e-05 -4.444 -4.869 -0.425 -24.68 + ZnOH+ 1.063e-06 8.307e-07 -5.973 -6.081 -0.107 (0) + Zn(OH)2 5.223e-07 5.345e-07 -6.282 -6.272 0.010 (0) + Zn(OH)3- 1.213e-10 9.473e-11 -9.916 -10.024 -0.107 (0) + Zn(OH)4-2 2.259e-15 8.414e-16 -14.646 -15.075 -0.429 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Fix_H+ -7.75 -7.75 0.00 H+ + H2(g) -39.45 -42.55 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -4.50 -7.67 -3.18 N2 + NH3(g) -58.44 -56.65 1.80 NH3 + O2(g) -4.38 -7.28 -2.89 O2 + Zn(OH)2(e) -0.87 10.63 11.50 Zn(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 32. +------------------------------------- + + USE solution 2 + USE surface 1 + EQUILIBRIUM_PHASES 1 + Fix_H+ -8 NaOH 10.0 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 2. +Using surface 1. +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Fix_H+ -8.00 -8.00 0.00 + NaOH is reactant 1.000e+01 1.000e+01 -1.167e-04 + +------------------------------Surface composition------------------------------ + +Diffuse Double Layer Surface-Complexation Model + +Hfo + 1.854e-05 Surface charge, eq + 3.313e-02 sigma, C/m² + 4.129e-02 psi, V + -1.607e+00 -F*psi/RT + 2.004e-01 exp(-F*psi/RT) + 6.000e+02 specific area, m²/g + 5.400e+01 m² for 9.000e-02 g + + +Hfo_s + 5.000e-06 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_sOZn+ 4.990e-06 0.998 4.990e-06 -5.302 + Hfo_sOH 5.759e-09 0.001 5.759e-09 -8.240 + Hfo_sO- 4.349e-09 0.001 4.349e-09 -8.362 + Hfo_sOH2+ 1.747e-10 0.000 1.747e-10 -9.758 + +Hfo_w + 2.000e-04 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_wOH 7.427e-05 0.371 7.427e-05 -4.129 + Hfo_wOZn+ 6.739e-05 0.337 6.739e-05 -4.171 + Hfo_wO- 5.609e-05 0.280 5.609e-05 -4.251 + Hfo_wOH2+ 2.253e-06 0.011 2.253e-06 -5.647 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + N 1.000e-01 1.000e-01 + Na 9.993e-02 9.993e-02 + Zn 2.762e-05 2.762e-05 + +----------------------------Description of solution---------------------------- + + pH = 8.000 Charge balance + pe = 11.666 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 9862 + Density (g/cm³) = 1.00265 + Volume (L) = 1.00583 + Activity of water = 0.997 + Ionic strength (mol/kgw) = 1.000e-01 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 4.948e-06 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = -1.854e-05 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 + Iterations = 24 + Total H = 1.110127e+02 + Total O = 5.580635e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.325e-06 1.009e-06 -5.878 -5.996 -0.118 -3.73 + H+ 1.212e-08 1.000e-08 -7.917 -8.000 -0.083 0.00 + H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -42.492 -42.482 0.010 28.61 +N(-3) 0.000e+00 + NH4+ 0.000e+00 0.000e+00 -55.241 -55.369 -0.128 18.17 + NH3 0.000e+00 0.000e+00 -56.624 -56.614 0.010 24.42 +N(0) 2.979e-08 + N2 1.490e-08 1.524e-08 -7.827 -7.817 0.010 29.29 +N(3) 1.736e-12 + NO2- 1.736e-12 1.308e-12 -11.760 -11.883 -0.123 25.24 +N(5) 1.000e-01 + NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 +Na 9.993e-02 + Na+ 9.993e-02 7.845e-02 -1.000 -1.105 -0.105 -1.09 + NaOH 7.734e-18 7.914e-18 -17.112 -17.102 0.010 (0) +O(0) 7.447e-08 + O2 3.724e-08 3.810e-08 -7.429 -7.419 0.010 30.40 +Zn 2.762e-05 + Zn+2 2.514e-05 9.458e-06 -4.600 -5.024 -0.425 -24.68 + ZnOH+ 1.323e-06 1.033e-06 -5.878 -5.986 -0.107 (0) + Zn(OH)2 1.156e-06 1.183e-06 -5.937 -5.927 0.010 (0) + Zn(OH)3- 4.771e-10 3.727e-10 -9.321 -9.429 -0.107 (0) + Zn(OH)4-2 1.581e-14 5.887e-15 -13.801 -14.230 -0.429 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Fix_H+ -8.00 -8.00 0.00 H+ + H2(g) -39.38 -42.48 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -4.64 -7.82 -3.18 N2 + NH3(g) -58.41 -56.61 1.80 NH3 + O2(g) -4.53 -7.42 -2.89 O2 + Zn(OH)2(e) -0.53 10.97 11.50 Zn(OH)2 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 33. +------------------------------------- + + END +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 34. +------------------------------------- + +------------------------------- +End of Run after 0.035 Seconds. +------------------------------- + diff --git a/phreeqc3-examples/ex8.sel b/phreeqc3-examples/ex8.sel new file mode 100644 index 00000000..61578dca --- /dev/null +++ b/phreeqc3-examples/ex8.sel @@ -0,0 +1,27 @@ + sim state soln dist_x time step pH pe reaction temp Alk mu mass_H2O charge pct_err m_Zn+2 m_Hfo_wOZn+ m_Hfo_sOZn+ + 5 react 1 -99 0 1 5 15.0946 -99 25.000 -1.21142e-05 0.0999427 0.999998 -0.000112255 -0.0561601 9.9667e-08 1.3174e-11 3.1450e-10 + 6 react 1 -99 0 1 5.25 14.8088 -99 25.000 -6.81073e-06 0.0999508 0.999998 -9.66739e-05 -0.0483609 9.9094e-08 3.6062e-11 8.6083e-10 + 7 react 1 -99 0 1 5.5 14.5231 -99 25.000 -3.8271e-06 0.0999584 0.999998 -8.21358e-05 -0.0410851 9.7570e-08 9.7072e-11 2.3165e-09 + 8 react 1 -99 0 1 5.75 14.2374 -99 25.000 -2.14703e-06 0.0999652 0.999999 -6.88825e-05 -0.0344533 9.3666e-08 2.5380e-10 6.0522e-09 + 9 react 1 -99 0 1 6 13.9517 -99 25.000 -1.19828e-06 0.0999713 0.999999 -5.70006e-05 -0.0285086 8.4496e-08 6.2324e-10 1.4836e-08 + 10 react 1 -99 0 1 6.25 13.666 -99 25.000 -6.57701e-07 0.0999766 0.999999 -4.64735e-05 -0.0232422 6.6729e-08 1.3432e-09 3.1864e-08 + 11 react 1 -99 0 1 6.5 13.3803 -99 25.000 -3.41177e-07 0.0999813 0.999999 -3.7219e-05 -0.018613 4.2359e-08 2.3391e-09 5.5230e-08 + 12 react 1 -99 0 1 6.75 13.0946 -99 25.000 -1.40904e-07 0.0999854 0.999999 -2.91148e-05 -0.0145595 2.1076e-08 3.2169e-09 7.5642e-08 + 13 react 1 -99 0 1 7 12.8088 -99 25.000 1.13439e-08 0.0999891 1 -2.20135e-05 -0.011008 8.7607e-09 3.7285e-09 8.7461e-08 + 14 react 1 -99 0 1 7.25 12.5231 -99 25.000 1.67438e-07 0.0999923 1 -1.57484e-05 -0.0078748 3.3044e-09 3.9562e-09 9.2704e-08 + 15 react 1 -99 0 1 7.5 12.2374 -99 25.000 3.80557e-07 0.0999953 1 -1.01328e-05 -0.00506665 1.1918e-09 4.0447e-09 9.4738e-08 + 16 react 1 -99 0 1 7.75 11.9517 -99 25.000 7.23295e-07 0.0999982 1 -4.96214e-06 -0.00248112 4.2167e-10 4.0771e-09 9.5483e-08 + 17 react 1 -99 0 1 8 11.666 -99 25.000 1.3124e-06 0.100001 1 -1.7871e-08 -8.9354e-06 1.4817e-10 4.0887e-09 9.5749e-08 + 20 react 2 -99 0 1 5 15.0946 -99 25.000 -1.21096e-05 0.100042 0.999998 -0.000112354 -0.0562096 9.9686e-05 1.3167e-08 2.9577e-07 + 21 react 2 -99 0 1 5.25 14.8088 -99 25.000 -6.80176e-06 0.10005 0.999998 -9.68903e-05 -0.0484692 9.9221e-05 3.6026e-08 7.3398e-07 + 22 react 2 -99 0 1 5.5 14.5231 -99 25.000 -3.81085e-06 0.100056 0.999998 -8.25933e-05 -0.041314 9.8302e-05 9.7147e-08 1.5849e-06 + 23 react 2 -99 0 1 5.75 14.2374 -99 25.000 -2.1182e-06 0.100062 0.999999 -6.96993e-05 -0.034862 9.6949e-05 2.5852e-07 2.7639e-06 + 24 react 2 -99 0 1 6 13.9517 -99 25.000 -1.14729e-06 0.100066 0.999999 -5.82072e-05 -0.0291122 9.5439e-05 6.8198e-07 3.8284e-06 + 25 react 2 -99 0 1 6.25 13.666 -99 25.000 -5.67452e-07 0.100069 0.999999 -4.8109e-05 -0.0240603 9.3655e-05 1.7788e-06 4.4775e-06 + 26 react 2 -99 0 1 6.5 13.3802 -99 25.000 -1.82222e-07 0.100071 1 -3.95664e-05 -0.0197871 9.0590e-05 4.4736e-06 4.7812e-06 + 27 react 2 -99 0 1 6.75 13.0945 -99 25.000 1.33839e-07 0.100068 1 -3.28749e-05 -0.0164401 8.4578e-05 1.0254e-05 4.9050e-06 + 28 react 2 -99 0 1 7 12.8088 -99 25.000 4.7235e-07 0.10006 1 -2.81879e-05 -0.0140959 7.4599e-05 2.0021e-05 4.9534e-06 + 29 react 2 -99 0 1 7.25 12.5231 -99 25.000 9.25371e-07 0.100049 1 -2.51184e-05 -0.0125608 6.1808e-05 3.2551e-05 4.9732e-06 + 30 react 2 -99 0 1 7.5 12.2374 -99 25.000 1.63108e-06 0.100037 1 -2.28778e-05 -0.0114402 4.8410e-05 4.5580e-05 4.9823e-06 + 31 react 2 -99 0 1 7.75 11.9514 -99 25.000 2.83165e-06 0.100026 1 -2.08025e-05 -0.0104023 3.5937e-05 5.7490e-05 4.9870e-06 + 32 react 2 -99 0 1 8 11.666 -99 25.000 4.94809e-06 0.100017 1 -1.85413e-05 -0.00927139 2.5143e-05 6.7388e-05 4.9897e-06 diff --git a/phreeqc3-examples/ex9 b/phreeqc3-examples/ex9 new file mode 100644 index 00000000..48855840 --- /dev/null +++ b/phreeqc3-examples/ex9 @@ -0,0 +1,139 @@ +TITLE Example 9.--Kinetically controlled oxidation of ferrous + iron. Decoupled valence states of iron. +SOLUTION_MASTER_SPECIES +Fe_di Fe_di+2 0.0 Fe_di 55.847 +Fe_tri Fe_tri+3 0.0 Fe_tri 55.847 +SOLUTION_SPECIES +Fe_di+2 = Fe_di+2 + log_k 0.0 +Fe_tri+3 = Fe_tri+3 + log_k 0.0 +# +# Fe+2 species +# +Fe_di+2 + H2O = Fe_diOH+ + H+ + log_k -9.5 + delta_h 13.20 kcal +# +#... and also other Fe+2 species +# +Fe_di+2 + Cl- = Fe_diCl+ + log_k 0.14 +Fe_di+2 + CO3-2 = Fe_diCO3 + log_k 4.38 +Fe_di+2 + HCO3- = Fe_diHCO3+ + log_k 2.0 +Fe_di+2 + SO4-2 = Fe_diSO4 + log_k 2.25 + delta_h 3.230 kcal +Fe_di+2 + HSO4- = Fe_diHSO4+ + log_k 1.08 +Fe_di+2 + 2HS- = Fe_di(HS)2 + log_k 8.95 +Fe_di+2 + 3HS- = Fe_di(HS)3- + log_k 10.987 +Fe_di+2 + HPO4-2 = Fe_diHPO4 + log_k 3.6 +Fe_di+2 + H2PO4- = Fe_diH2PO4+ + log_k 2.7 +Fe_di+2 + F- = Fe_diF+ + log_k 1.0 +# +# Fe+3 species +# +Fe_tri+3 + H2O = Fe_triOH+2 + H+ + log_k -2.19 + delta_h 10.4 kcal +# +#... and also other Fe+3 species +# +Fe_tri+3 + 2 H2O = Fe_tri(OH)2+ + 2 H+ + log_k -5.67 + delta_h 17.1 kcal +Fe_tri+3 + 3 H2O = Fe_tri(OH)3 + 3 H+ + log_k -12.56 + delta_h 24.8 kcal +Fe_tri+3 + 4 H2O = Fe_tri(OH)4- + 4 H+ + log_k -21.6 + delta_h 31.9 kcal +2 Fe_tri+3 + 2 H2O = Fe_tri2(OH)2+4 + 2 H+ + log_k -2.95 + delta_h 13.5 kcal +3 Fe_tri+3 + 4 H2O = Fe_tri3(OH)4+5 + 4 H+ + log_k -6.3 + delta_h 14.3 kcal +Fe_tri+3 + Cl- = Fe_triCl+2 + log_k 1.48 + delta_h 5.6 kcal +Fe_tri+3 + 2 Cl- = Fe_triCl2+ + log_k 2.13 +Fe_tri+3 + 3 Cl- = Fe_triCl3 + log_k 1.13 +Fe_tri+3 + SO4-2 = Fe_triSO4+ + log_k 4.04 + delta_h 3.91 kcal +Fe_tri+3 + HSO4- = Fe_triHSO4+2 + log_k 2.48 +Fe_tri+3 + 2 SO4-2 = Fe_tri(SO4)2- + log_k 5.38 + delta_h 4.60 kcal +Fe_tri+3 + HPO4-2 = Fe_triHPO4+ + log_k 5.43 + delta_h 5.76 kcal +Fe_tri+3 + H2PO4- = Fe_triH2PO4+2 + log_k 5.43 +Fe_tri+3 + F- = Fe_triF+2 + log_k 6.2 + delta_h 2.7 kcal +Fe_tri+3 + 2 F- = Fe_triF2+ + log_k 10.8 + delta_h 4.8 kcal +Fe_tri+3 + 3 F- = Fe_triF3 + log_k 14.0 + delta_h 5.4 kcal +PHASES +Goethite + Fe_triOOH + 3 H+ = Fe_tri+3 + 2 H2O + log_k -1.0 +END +SOLUTION 1 + pH 7.0 + pe 10.0 O2(g) -0.67 + Fe_di 0.1 + Na 10. + Cl 10. charge +EQUILIBRIUM_PHASES 1 + O2(g) -0.67 +RATES +Fe_di_ox + -start + 10 Fe_di = TOT("Fe_di") + 20 if (Fe_di <= 0) then goto 200 + 30 p_o2 = SR("O2(g)") + 40 moles = (2.91e-9 + 1.33e12 * (ACT("OH-"))^2 * p_o2) * Fe_di * TIME + 200 SAVE moles + -end +KINETICS 1 +Fe_di_ox + -formula Fe_di -1.0 Fe_tri 1.0 + -steps 100 400 3100 10800 21600 5.04e4 8.64e4 1.728e5 1.728e5 1.728e5 1.728e5 + -step_divide 1e-4 +INCREMENTAL_REACTIONS true +SELECTED_OUTPUT + -file ex9.sel + -reset false +USER_PUNCH + -headings Days Fe(2) Fe(3) pH si_goethite + 10 PUNCH SIM_TIME / 3600 / 24, TOT("Fe_di")*1e6, TOT("Fe_tri")*1e6, -LA("H+"), \ + SI("Goethite") +USER_GRAPH Example 9 + -headings _time_ Fe(2) Fe(3) pH + -chart_title "Oxidation of Ferrous Iron" + -axis_titles "Time, in days" "Micromole per kilogram water" "pH" + -axis_scale secondary_y_axis 4.0 7.0 1.0 0.5 + -start + 10 GRAPH_X TOTAL_TIME / 3600 / 24 + 20 GRAPH_Y TOT("Fe_di")*1e6, TOT("Fe_tri")*1e6 + 30 GRAPH_SY -LA("H+") + -end +END diff --git a/phreeqc3-examples/ex9.out b/phreeqc3-examples/ex9.out new file mode 100644 index 00000000..76ecda41 --- /dev/null +++ b/phreeqc3-examples/ex9.out @@ -0,0 +1,1360 @@ + Input file: ../examples/ex9 + Output file: ex9.out +Database file: ../database/phreeqc.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Example 9.--Kinetically controlled oxidation of ferrous + iron. Decoupled valence states of iron. + SOLUTION_MASTER_SPECIES + Fe_di Fe_di+2 0.0 Fe_di 55.847 + Fe_tri Fe_tri+3 0.0 Fe_tri 55.847 + SOLUTION_SPECIES + Fe_di+2 = Fe_di+2 + log_k 0.0 + Fe_tri+3 = Fe_tri+3 + log_k 0.0 + Fe_di+2 + H2O = Fe_diOH+ + H+ + log_k -9.5 + delta_h 13.20 kcal + Fe_di+2 + Cl- = Fe_diCl+ + log_k 0.14 + Fe_di+2 + CO3-2 = Fe_diCO3 + log_k 4.38 + Fe_di+2 + HCO3- = Fe_diHCO3+ + log_k 2.0 + Fe_di+2 + SO4-2 = Fe_diSO4 + log_k 2.25 + delta_h 3.230 kcal + Fe_di+2 + HSO4- = Fe_diHSO4+ + log_k 1.08 + Fe_di+2 + 2HS- = Fe_di(HS)2 + log_k 8.95 + Fe_di+2 + 3HS- = Fe_di(HS)3- + log_k 10.987 + Fe_di+2 + HPO4-2 = Fe_diHPO4 + log_k 3.6 + Fe_di+2 + H2PO4- = Fe_diH2PO4+ + log_k 2.7 + Fe_di+2 + F- = Fe_diF+ + log_k 1.0 + Fe_tri+3 + H2O = Fe_triOH+2 + H+ + log_k -2.19 + delta_h 10.4 kcal + Fe_tri+3 + 2 H2O = Fe_tri(OH)2+ + 2 H+ + log_k -5.67 + delta_h 17.1 kcal + Fe_tri+3 + 3 H2O = Fe_tri(OH)3 + 3 H+ + log_k -12.56 + delta_h 24.8 kcal + Fe_tri+3 + 4 H2O = Fe_tri(OH)4- + 4 H+ + log_k -21.6 + delta_h 31.9 kcal + 2 Fe_tri+3 + 2 H2O = Fe_tri2(OH)2+4 + 2 H+ + log_k -2.95 + delta_h 13.5 kcal + 3 Fe_tri+3 + 4 H2O = Fe_tri3(OH)4+5 + 4 H+ + log_k -6.3 + delta_h 14.3 kcal + Fe_tri+3 + Cl- = Fe_triCl+2 + log_k 1.48 + delta_h 5.6 kcal + Fe_tri+3 + 2 Cl- = Fe_triCl2+ + log_k 2.13 + Fe_tri+3 + 3 Cl- = Fe_triCl3 + log_k 1.13 + Fe_tri+3 + SO4-2 = Fe_triSO4+ + log_k 4.04 + delta_h 3.91 kcal + Fe_tri+3 + HSO4- = Fe_triHSO4+2 + log_k 2.48 + Fe_tri+3 + 2 SO4-2 = Fe_tri(SO4)2- + log_k 5.38 + delta_h 4.60 kcal + Fe_tri+3 + HPO4-2 = Fe_triHPO4+ + log_k 5.43 + delta_h 5.76 kcal + Fe_tri+3 + H2PO4- = Fe_triH2PO4+2 + log_k 5.43 + Fe_tri+3 + F- = Fe_triF+2 + log_k 6.2 + delta_h 2.7 kcal + Fe_tri+3 + 2 F- = Fe_triF2+ + log_k 10.8 + delta_h 4.8 kcal + Fe_tri+3 + 3 F- = Fe_triF3 + log_k 14.0 + delta_h 5.4 kcal + PHASES + Goethite + Fe_triOOH + 3 H+ = Fe_tri+3 + 2 H2O + log_k -1.0 + END +----- +TITLE +----- + + Example 9.--Kinetically controlled oxidation of ferrous + iron. Decoupled valence states of iron. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + + SOLUTION 1 + pH 7.0 + pe 10.0 O2(g) -0.67 + Fe_di 0.1 + Na 10. + Cl 10. charge + EQUILIBRIUM_PHASES 1 + O2(g) -0.67 + RATES + Fe_di_ox + start + 10 Fe_di = TOT("Fe_di") + 20 if (Fe_di <= 0) then goto 200 + 30 p_o2 = SR("O2(g)") + 40 moles = (2.91e-9 + 1.33e12 * (ACT("OH-"))^2 * p_o2) * Fe_di * TIME + 200 SAVE moles + end + KINETICS 1 + Fe_di_ox + formula Fe_di -1.0 Fe_tri 1.0 + steps 100 400 3100 10800 21600 5.04e4 8.64e4 1.728e5 1.728e5 1.728e5 1.728e5 + step_divide 1e-4 + INCREMENTAL_REACTIONS true + SELECTED_OUTPUT + file ex9.sel + reset false + USER_PUNCH + headings Days Fe(2) Fe(3) pH si_goethite + 10 PUNCH SIM_TIME / 3600 / 24, TOT("Fe_di")*1e6, TOT("Fe_tri")*1e6, -LA("H+"), SI("Goethite") + USER_GRAPH Example 9 + -headings _time_ Fe(2) Fe(3) pH + -chart_title "Oxidation of Ferrous Iron" + -axis_titles "Time, in days" "Micromole per kilogram water" "pH" + -axis_scale secondary_y_axis 4.0 7.0 1.0 0.5 + -start + 10 GRAPH_X TOTAL_TIME / 3600 / 24 + 20 GRAPH_Y TOT("Fe_di")*1e6, TOT("Fe_tri")*1e6 + 30 GRAPH_SY -LA("H+") + -end + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.020e-02 1.020e-02 Charge balance + Fe_di 1.000e-04 1.000e-04 + Na 1.000e-02 1.000e-02 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 13.629 Equilibrium with O2(g) + Specific Conductance (µS/cm, 25°C) = 1192 + Density (g/cm³) = 0.99747 + Volume (L) = 1.00315 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.030e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.313e-07 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = 3.500e-18 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 9 + Total H = 1.110124e+02 + Total O = 5.550676e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + OH- 1.126e-07 1.012e-07 -6.949 -6.995 -0.046 -4.03 + H+ 1.096e-07 1.000e-07 -6.960 -7.000 -0.040 0.00 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 +Cl 1.020e-02 + Cl- 1.020e-02 9.174e-03 -1.991 -2.037 -0.046 18.14 + Fe_diCl+ 9.148e-07 8.240e-07 -6.039 -6.084 -0.045 (0) +Fe_di 1.000e-04 + Fe_di+2 9.886e-05 6.507e-05 -4.005 -4.187 -0.182 (0) + Fe_diCl+ 9.148e-07 8.240e-07 -6.039 -6.084 -0.045 (0) + Fe_diOH+ 2.284e-07 2.057e-07 -6.641 -6.687 -0.045 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 +Na 1.000e-02 + Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38 + NaOH 9.106e-20 9.128e-20 -19.041 -19.040 0.001 (0) +O(0) 5.465e-04 + O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + H2(g) -41.31 -44.41 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + Halite -5.65 -4.08 1.57 NaCl + O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +WARNING: Negative moles in solution for Fe_tri, -6.101497e-06. Recovering... +WARNING: Negative moles in solution for Fe_tri, -1.392301e-06. Recovering... +Using solution 1. +Using pure phase assemblage 1. +Using kinetics 1. + +Kinetics 1. + + Time step: 100 seconds (Incremented time: 100 seconds) + + Rate name Delta Moles Total Moles Reactant Coefficient + + Fe_di_ox -1.066e-06 1.000e+00 Fe_di -1 + Fe_tri 1 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -2.665e-07 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.020e-02 1.020e-02 + Fe_di 9.893e-05 9.893e-05 + Fe_tri 1.066e-06 1.066e-06 + Na 1.000e-02 1.000e-02 + +----------------------------Description of solution---------------------------- + + pH = 6.044 Charge balance + pe = 14.585 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 1192 + Density (g/cm³) = 0.99747 + Volume (L) = 1.00315 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.030e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.297e-06 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = 7.978e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 208 + Total H = 1.110124e+02 + Total O = 5.550676e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 9.895e-07 9.029e-07 -6.005 -6.044 -0.040 0.00 + OH- 1.247e-08 1.121e-08 -7.904 -7.951 -0.046 -4.03 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 +Cl 1.020e-02 + Cl- 1.020e-02 9.174e-03 -1.991 -2.037 -0.046 18.14 + Fe_diCl+ 9.069e-07 8.169e-07 -6.042 -6.088 -0.045 (0) + Fe_triCl+2 1.362e-13 8.965e-14 -12.866 -13.047 -0.182 (0) + Fe_triCl2+ 4.079e-15 3.674e-15 -14.389 -14.435 -0.045 (0) + Fe_triCl3 3.362e-18 3.370e-18 -17.473 -17.472 0.001 (0) +Fe_di 9.893e-05 + Fe_di+2 9.800e-05 6.450e-05 -4.009 -4.190 -0.182 (0) + Fe_diCl+ 9.069e-07 8.169e-07 -6.042 -6.088 -0.045 (0) + Fe_diOH+ 2.507e-08 2.259e-08 -7.601 -7.646 -0.045 (0) +Fe_tri 1.066e-06 + Fe_tri(OH)2+ 9.416e-07 8.481e-07 -6.026 -6.072 -0.045 (0) + Fe_tri(OH)3 1.207e-07 1.210e-07 -6.918 -6.917 0.001 (0) + Fe_triOH+2 3.514e-09 2.313e-09 -8.454 -8.636 -0.182 (0) + Fe_tri(OH)4- 1.356e-10 1.221e-10 -9.868 -9.913 -0.045 (0) + Fe_tri+3 8.292e-13 3.236e-13 -12.081 -12.490 -0.409 (0) + Fe_triCl+2 1.362e-13 8.965e-14 -12.866 -13.047 -0.182 (0) + Fe_triCl2+ 4.079e-15 3.674e-15 -14.389 -14.435 -0.045 (0) + Fe_tri2(OH)2+4 7.673e-16 1.440e-16 -15.115 -15.842 -0.727 (0) + Fe_triCl3 3.362e-18 3.370e-18 -17.473 -17.472 0.001 (0) + Fe_tri3(OH)4+5 3.484e-19 2.552e-20 -18.458 -19.593 -1.135 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 +Na 1.000e-02 + Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38 + NaOH 1.009e-20 1.011e-20 -19.996 -19.995 0.001 (0) +O(0) 5.465e-04 + O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Goethite 6.64 5.64 -1.00 Fe_triOOH + H2(g) -41.31 -44.41 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + Halite -5.65 -4.08 1.57 NaCl + O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 2. + +Using solution 1. +Using pure phase assemblage 1. +Using kinetics 1. + +Kinetics 1. + + Time step: 400 seconds (Incremented time: 500 seconds) + + Rate name Delta Moles Total Moles Reactant Coefficient + + Fe_di_ox -7.416e-07 1.000e+00 Fe_di -1 + Fe_tri 1 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -1.854e-07 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.020e-02 1.020e-02 + Fe_di 9.819e-05 9.819e-05 + Fe_tri 1.808e-06 1.808e-06 + Na 1.000e-02 1.000e-02 + +----------------------------Description of solution---------------------------- + + pH = 5.807 Charge balance + pe = 14.823 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 1192 + Density (g/cm³) = 0.99747 + Volume (L) = 1.00315 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.030e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.039e-06 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = 8.026e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 27 + Total H = 1.110124e+02 + Total O = 5.550676e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.711e-06 1.561e-06 -5.767 -5.807 -0.040 0.00 + OH- 7.211e-09 6.481e-09 -8.142 -8.188 -0.046 -4.03 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 +Cl 1.020e-02 + Cl- 1.020e-02 9.174e-03 -1.991 -2.037 -0.046 18.14 + Fe_diCl+ 9.002e-07 8.108e-07 -6.046 -6.091 -0.045 (0) + Fe_triCl+2 7.235e-13 4.762e-13 -12.141 -12.322 -0.182 (0) + Fe_triCl2+ 2.167e-14 1.951e-14 -13.664 -13.710 -0.045 (0) + Fe_triCl3 1.786e-17 1.790e-17 -16.748 -16.747 0.001 (0) +Fe_di 9.819e-05 + Fe_di+2 9.728e-05 6.403e-05 -4.012 -4.194 -0.182 (0) + Fe_diCl+ 9.002e-07 8.108e-07 -6.046 -6.091 -0.045 (0) + Fe_diOH+ 1.439e-08 1.296e-08 -7.842 -7.887 -0.045 (0) +Fe_tri 1.808e-06 + Fe_tri(OH)2+ 1.673e-06 1.507e-06 -5.777 -5.822 -0.045 (0) + Fe_tri(OH)3 1.240e-07 1.243e-07 -6.907 -6.906 0.001 (0) + Fe_triOH+2 1.080e-08 7.106e-09 -7.967 -8.148 -0.182 (0) + Fe_tri(OH)4- 8.057e-11 7.257e-11 -10.094 -10.139 -0.045 (0) + Fe_tri+3 4.405e-12 1.719e-12 -11.356 -11.765 -0.409 (0) + Fe_triCl+2 7.235e-13 4.762e-13 -12.141 -12.322 -0.182 (0) + Fe_triCl2+ 2.167e-14 1.951e-14 -13.664 -13.710 -0.045 (0) + Fe_tri2(OH)2+4 7.241e-15 1.359e-15 -14.140 -14.867 -0.727 (0) + Fe_triCl3 1.786e-17 1.790e-17 -16.748 -16.747 0.001 (0) + Fe_tri3(OH)4+5 5.841e-18 4.278e-19 -17.234 -18.369 -1.135 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 +Na 1.000e-02 + Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38 + NaOH 5.833e-21 5.847e-21 -20.234 -20.233 0.001 (0) +O(0) 5.465e-04 + O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Goethite 6.65 5.65 -1.00 Fe_triOOH + H2(g) -41.31 -44.41 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + Halite -5.65 -4.08 1.57 NaCl + O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 3. + +Using solution 1. +Using pure phase assemblage 1. +Using kinetics 1. + +Kinetics 1. + + Time step: 3100 seconds (Incremented time: 3600 seconds) + + Rate name Delta Moles Total Moles Reactant Coefficient + + Fe_di_ox -1.626e-06 1.000e+00 Fe_di -1 + Fe_tri 1 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.065e-07 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.020e-02 1.020e-02 + Fe_di 9.657e-05 9.657e-05 + Fe_tri 3.433e-06 3.433e-06 + Na 1.000e-02 1.000e-02 + +----------------------------Description of solution---------------------------- + + pH = 5.522 Charge balance + pe = 15.108 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 1193 + Density (g/cm³) = 0.99747 + Volume (L) = 1.00315 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.029e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 3.665e-06 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = 8.949e-16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 67 + Total H = 1.110124e+02 + Total O = 5.550677e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 3.298e-06 3.009e-06 -5.482 -5.522 -0.040 0.00 + OH- 3.741e-09 3.362e-09 -8.427 -8.473 -0.046 -4.03 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 +Cl 1.020e-02 + Cl- 1.020e-02 9.174e-03 -1.991 -2.037 -0.046 18.14 + Fe_diCl+ 8.854e-07 7.975e-07 -6.053 -6.098 -0.045 (0) + Fe_triCl+2 5.249e-12 3.455e-12 -11.280 -11.462 -0.182 (0) + Fe_triCl2+ 1.572e-13 1.416e-13 -12.804 -12.849 -0.045 (0) + Fe_triCl3 1.296e-16 1.299e-16 -15.887 -15.886 0.001 (0) +Fe_di 9.657e-05 + Fe_di+2 9.567e-05 6.298e-05 -4.019 -4.201 -0.182 (0) + Fe_diCl+ 8.854e-07 7.975e-07 -6.053 -6.098 -0.045 (0) + Fe_diOH+ 7.345e-09 6.616e-09 -8.134 -8.179 -0.045 (0) +Fe_tri 3.433e-06 + Fe_tri(OH)2+ 3.267e-06 2.943e-06 -5.486 -5.531 -0.045 (0) + Fe_tri(OH)3 1.256e-07 1.259e-07 -6.901 -6.900 0.001 (0) + Fe_triOH+2 4.064e-08 2.675e-08 -7.391 -7.573 -0.182 (0) + Fe_tri(OH)4- 4.236e-11 3.815e-11 -10.373 -10.418 -0.045 (0) + Fe_tri+3 3.196e-11 1.247e-11 -10.495 -10.904 -0.409 (0) + Fe_triCl+2 5.249e-12 3.455e-12 -11.280 -11.462 -0.182 (0) + Fe_triCl2+ 1.572e-13 1.416e-13 -12.804 -12.849 -0.045 (0) + Fe_tri2(OH)2+4 1.026e-13 1.926e-14 -12.989 -13.715 -0.727 (0) + Fe_tri3(OH)4+5 1.616e-16 1.184e-17 -15.791 -16.927 -1.135 (0) + Fe_triCl3 1.296e-16 1.299e-16 -15.887 -15.886 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 +Na 1.000e-02 + Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38 + NaOH 3.026e-21 3.034e-21 -20.519 -20.518 0.001 (0) +O(0) 5.465e-04 + O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Goethite 6.66 5.66 -1.00 Fe_triOOH + H2(g) -41.31 -44.41 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + Halite -5.65 -4.08 1.57 NaCl + O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 4. + +Using solution 1. +Using pure phase assemblage 1. +Using kinetics 1. + +Kinetics 1. + + Time step: 10800 seconds (Incremented time: 14400 seconds) + + Rate name Delta Moles Total Moles Reactant Coefficient + + Fe_di_ox -1.967e-06 1.000e+00 Fe_di -1 + Fe_tri 1 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.919e-07 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.020e-02 1.020e-02 + Fe_di 9.460e-05 9.460e-05 + Fe_tri 5.400e-06 5.400e-06 + Na 1.000e-02 1.000e-02 + +----------------------------Description of solution---------------------------- + + pH = 5.324 Charge balance + pe = 15.306 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 1194 + Density (g/cm³) = 0.99747 + Volume (L) = 1.00315 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.029e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 5.632e-06 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = 6.869e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 26 + Total H = 1.110124e+02 + Total O = 5.550677e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 5.200e-06 4.745e-06 -5.284 -5.324 -0.040 0.00 + OH- 2.373e-09 2.132e-09 -8.625 -8.671 -0.046 -4.03 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 +Cl 1.020e-02 + Cl- 1.020e-02 9.174e-03 -1.991 -2.037 -0.046 18.14 + Fe_diCl+ 8.674e-07 7.813e-07 -6.062 -6.107 -0.045 (0) + Fe_triCl+2 2.066e-11 1.360e-11 -10.685 -10.866 -0.182 (0) + Fe_triCl2+ 6.189e-13 5.574e-13 -12.208 -12.254 -0.045 (0) + Fe_triCl3 5.102e-16 5.114e-16 -15.292 -15.291 0.001 (0) +Fe_di 9.460e-05 + Fe_di+2 9.373e-05 6.170e-05 -4.028 -4.210 -0.182 (0) + Fe_diCl+ 8.674e-07 7.813e-07 -6.062 -6.107 -0.045 (0) + Fe_diOH+ 4.563e-09 4.110e-09 -8.341 -8.386 -0.045 (0) +Fe_tri 5.400e-06 + Fe_tri(OH)2+ 5.172e-06 4.659e-06 -5.286 -5.332 -0.045 (0) + Fe_tri(OH)3 1.262e-07 1.265e-07 -6.899 -6.898 0.001 (0) + Fe_triOH+2 1.015e-07 6.678e-08 -6.994 -7.175 -0.182 (0) + Fe_tri+3 1.258e-10 4.910e-11 -9.900 -10.309 -0.409 (0) + Fe_tri(OH)4- 2.697e-11 2.430e-11 -10.569 -10.614 -0.045 (0) + Fe_triCl+2 2.066e-11 1.360e-11 -10.685 -10.866 -0.182 (0) + Fe_tri2(OH)2+4 6.394e-13 1.200e-13 -12.194 -12.921 -0.726 (0) + Fe_triCl2+ 6.189e-13 5.574e-13 -12.208 -12.254 -0.045 (0) + Fe_tri3(OH)4+5 1.595e-15 1.169e-16 -14.797 -15.932 -1.135 (0) + Fe_triCl3 5.102e-16 5.114e-16 -15.292 -15.291 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 +Na 1.000e-02 + Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38 + NaOH 1.919e-21 1.924e-21 -20.717 -20.716 0.001 (0) +O(0) 5.465e-04 + O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Goethite 6.66 5.66 -1.00 Fe_triOOH + H2(g) -41.31 -44.41 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + Halite -5.65 -4.08 1.57 NaCl + O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 5. + +Using solution 1. +Using pure phase assemblage 1. +Using kinetics 1. + +Kinetics 1. + + Time step: 21600 seconds (Incremented time: 36000 seconds) + + Rate name Delta Moles Total Moles Reactant Coefficient + + Fe_di_ox -1.889e-06 1.000e+00 Fe_di -1 + Fe_tri 1 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.723e-07 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.020e-02 1.020e-02 + Fe_di 9.271e-05 9.271e-05 + Fe_tri 7.289e-06 7.289e-06 + Na 1.000e-02 1.000e-02 + +----------------------------Description of solution---------------------------- + + pH = 5.194 Charge balance + pe = 15.435 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 1194 + Density (g/cm³) = 0.99747 + Volume (L) = 1.00315 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.029e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 7.520e-06 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = 6.870e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 24 + Total H = 1.110124e+02 + Total O = 5.550677e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 7.004e-06 6.391e-06 -5.155 -5.194 -0.040 0.00 + OH- 1.762e-09 1.583e-09 -8.754 -8.800 -0.046 -4.03 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 +Cl 1.020e-02 + Cl- 1.020e-02 9.174e-03 -1.991 -2.037 -0.046 18.14 + Fe_diCl+ 8.501e-07 7.658e-07 -6.071 -6.116 -0.045 (0) + Fe_triCl+2 5.057e-11 3.329e-11 -10.296 -10.478 -0.182 (0) + Fe_triCl2+ 1.514e-12 1.364e-12 -11.820 -11.865 -0.045 (0) + Fe_triCl3 1.249e-15 1.252e-15 -14.904 -14.903 0.001 (0) +Fe_di 9.271e-05 + Fe_di+2 9.186e-05 6.047e-05 -4.037 -4.218 -0.182 (0) + Fe_diCl+ 8.501e-07 7.658e-07 -6.071 -6.116 -0.045 (0) + Fe_diOH+ 3.321e-09 2.991e-09 -8.479 -8.524 -0.045 (0) +Fe_tri 7.289e-06 + Fe_tri(OH)2+ 6.978e-06 6.285e-06 -5.156 -5.202 -0.045 (0) + Fe_triOH+2 1.843e-07 1.213e-07 -6.734 -6.916 -0.182 (0) + Fe_tri(OH)3 1.264e-07 1.267e-07 -6.898 -6.897 0.001 (0) + Fe_tri+3 3.078e-10 1.201e-10 -9.512 -9.920 -0.409 (0) + Fe_triCl+2 5.057e-11 3.329e-11 -10.296 -10.478 -0.182 (0) + Fe_tri(OH)4- 2.006e-11 1.807e-11 -10.698 -10.743 -0.045 (0) + Fe_tri2(OH)2+4 2.111e-12 3.963e-13 -11.676 -12.402 -0.726 (0) + Fe_triCl2+ 1.514e-12 1.364e-12 -11.820 -11.865 -0.045 (0) + Fe_tri3(OH)4+5 7.101e-15 5.204e-16 -14.149 -15.284 -1.135 (0) + Fe_triCl3 1.249e-15 1.252e-15 -14.904 -14.903 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 +Na 1.000e-02 + Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38 + NaOH 1.425e-21 1.428e-21 -20.846 -20.845 0.001 (0) +O(0) 5.465e-04 + O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Goethite 6.66 5.66 -1.00 Fe_triOOH + H2(g) -41.31 -44.41 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + Halite -5.65 -4.08 1.57 NaCl + O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 6. + +Using solution 1. +Using pure phase assemblage 1. +Using kinetics 1. + +Kinetics 1. + + Time step: 50400 seconds (Incremented time: 86400 seconds) + + Rate name Delta Moles Total Moles Reactant Coefficient + + Fe_di_ox -2.424e-06 1.000e+00 Fe_di -1 + Fe_tri 1 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.060e-07 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.020e-02 1.020e-02 + Fe_di 9.029e-05 9.029e-05 + Fe_tri 9.712e-06 9.712e-06 + Na 1.000e-02 1.000e-02 + +----------------------------Description of solution---------------------------- + + pH = 5.072 Charge balance + pe = 15.557 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 1195 + Density (g/cm³) = 0.99747 + Volume (L) = 1.00315 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.029e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 9.944e-06 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = 6.880e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 24 + Total H = 1.110124e+02 + Total O = 5.550677e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 9.285e-06 8.472e-06 -5.032 -5.072 -0.040 0.00 + OH- 1.329e-09 1.194e-09 -8.877 -8.923 -0.046 -4.03 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 +Cl 1.020e-02 + Cl- 1.020e-02 9.174e-03 -1.991 -2.037 -0.046 18.14 + Fe_diCl+ 8.280e-07 7.458e-07 -6.082 -6.127 -0.045 (0) + Fe_triCl+2 1.180e-10 7.765e-11 -9.928 -10.110 -0.182 (0) + Fe_triCl2+ 3.533e-12 3.182e-12 -11.452 -11.497 -0.045 (0) + Fe_triCl3 2.912e-15 2.919e-15 -14.536 -14.535 0.001 (0) +Fe_di 9.029e-05 + Fe_di+2 8.946e-05 5.889e-05 -4.048 -4.230 -0.182 (0) + Fe_diCl+ 8.280e-07 7.458e-07 -6.082 -6.127 -0.045 (0) + Fe_diOH+ 2.439e-09 2.197e-09 -8.613 -8.658 -0.045 (0) +Fe_tri 9.712e-06 + Fe_tri(OH)2+ 9.261e-06 8.342e-06 -5.033 -5.079 -0.045 (0) + Fe_triOH+2 3.243e-07 2.135e-07 -6.489 -6.671 -0.182 (0) + Fe_tri(OH)3 1.265e-07 1.268e-07 -6.898 -6.897 0.001 (0) + Fe_tri+3 7.180e-10 2.803e-10 -9.144 -9.552 -0.409 (0) + Fe_triCl+2 1.180e-10 7.765e-11 -9.928 -10.110 -0.182 (0) + Fe_tri(OH)4- 1.515e-11 1.364e-11 -10.820 -10.865 -0.045 (0) + Fe_tri2(OH)2+4 6.533e-12 1.227e-12 -11.185 -11.911 -0.726 (0) + Fe_triCl2+ 3.533e-12 3.182e-12 -11.452 -11.497 -0.045 (0) + Fe_tri3(OH)4+5 2.917e-14 2.138e-15 -13.535 -14.670 -1.135 (0) + Fe_triCl3 2.912e-15 2.919e-15 -14.536 -14.535 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 +Na 1.000e-02 + Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38 + NaOH 1.075e-21 1.077e-21 -20.969 -20.968 0.001 (0) +O(0) 5.465e-04 + O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Goethite 6.66 5.66 -1.00 Fe_triOOH + H2(g) -41.31 -44.41 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + Halite -5.65 -4.08 1.57 NaCl + O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 7. + +Using solution 1. +Using pure phase assemblage 1. +Using kinetics 1. + +Kinetics 1. + + Time step: 86400 seconds (Incremented time: 172800 seconds) + + Rate name Delta Moles Total Moles Reactant Coefficient + + Fe_di_ox -2.479e-06 1.000e+00 Fe_di -1 + Fe_tri 1 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.200e-07 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.020e-02 1.020e-02 + Fe_di 8.781e-05 8.781e-05 + Fe_tri 1.219e-05 1.219e-05 + Na 1.000e-02 1.000e-02 + +----------------------------Description of solution---------------------------- + + pH = 4.976 Charge balance + pe = 15.653 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 1196 + Density (g/cm³) = 0.99747 + Volume (L) = 1.00314 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.029e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.242e-05 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = 6.870e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 23 + Total H = 1.110124e+02 + Total O = 5.550677e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.158e-05 1.057e-05 -4.936 -4.976 -0.040 0.00 + OH- 1.065e-09 9.574e-10 -8.973 -9.019 -0.046 -4.03 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 +Cl 1.020e-02 + Cl- 1.020e-02 9.175e-03 -1.991 -2.037 -0.046 18.14 + Fe_diCl+ 8.053e-07 7.253e-07 -6.094 -6.139 -0.045 (0) + Fe_triCl+2 2.291e-10 1.508e-10 -9.640 -9.822 -0.182 (0) + Fe_triCl2+ 6.860e-12 6.180e-12 -11.164 -11.209 -0.045 (0) + Fe_triCl3 5.656e-15 5.669e-15 -14.247 -14.246 0.001 (0) +Fe_di 8.781e-05 + Fe_di+2 8.700e-05 5.727e-05 -4.060 -4.242 -0.182 (0) + Fe_diCl+ 8.053e-07 7.253e-07 -6.094 -6.139 -0.045 (0) + Fe_diOH+ 1.902e-09 1.713e-09 -8.721 -8.766 -0.045 (0) +Fe_tri 1.219e-05 + Fe_tri(OH)2+ 1.156e-05 1.041e-05 -4.937 -4.982 -0.045 (0) + Fe_triOH+2 5.049e-07 3.324e-07 -6.297 -6.478 -0.182 (0) + Fe_tri(OH)3 1.266e-07 1.269e-07 -6.898 -6.897 0.001 (0) + Fe_tri+3 1.394e-09 5.442e-10 -8.856 -9.264 -0.409 (0) + Fe_triCl+2 2.291e-10 1.508e-10 -9.640 -9.822 -0.182 (0) + Fe_tri2(OH)2+4 1.583e-11 2.974e-12 -10.800 -11.527 -0.726 (0) + Fe_tri(OH)4- 1.215e-11 1.095e-11 -10.915 -10.961 -0.045 (0) + Fe_triCl2+ 6.860e-12 6.180e-12 -11.164 -11.209 -0.045 (0) + Fe_tri3(OH)4+5 8.822e-14 6.469e-15 -13.054 -14.189 -1.135 (0) + Fe_triCl3 5.656e-15 5.669e-15 -14.247 -14.246 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 +Na 1.000e-02 + Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38 + NaOH 8.618e-22 8.638e-22 -21.065 -21.064 0.001 (0) +O(0) 5.465e-04 + O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Goethite 6.66 5.66 -1.00 Fe_triOOH + H2(g) -41.31 -44.41 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + Halite -5.65 -4.08 1.57 NaCl + O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 8. + +Using solution 1. +Using pure phase assemblage 1. +Using kinetics 1. + +Kinetics 1. + + Time step: 172800 seconds (Incremented time: 345600 seconds) + + Rate name Delta Moles Total Moles Reactant Coefficient + + Fe_di_ox -3.110e-06 1.000e+00 Fe_di -1 + Fe_tri 1 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -7.777e-07 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.020e-02 1.020e-02 + Fe_di 8.470e-05 8.470e-05 + Fe_tri 1.530e-05 1.530e-05 + Na 1.000e-02 1.000e-02 + +----------------------------Description of solution---------------------------- + + pH = 4.881 Charge balance + pe = 15.748 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 1197 + Density (g/cm³) = 0.99747 + Volume (L) = 1.00314 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.028e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.553e-05 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = 6.866e-15 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 23 + Total H = 1.110124e+02 + Total O = 5.550677e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.441e-05 1.315e-05 -4.841 -4.881 -0.040 0.00 + OH- 8.561e-10 7.695e-10 -9.067 -9.114 -0.046 -4.03 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 +Cl 1.020e-02 + Cl- 1.020e-02 9.175e-03 -1.991 -2.037 -0.046 18.14 + Fe_diCl+ 7.768e-07 6.997e-07 -6.110 -6.155 -0.045 (0) + Fe_triCl+2 4.415e-10 2.907e-10 -9.355 -9.537 -0.182 (0) + Fe_triCl2+ 1.322e-11 1.191e-11 -10.879 -10.924 -0.045 (0) + Fe_triCl3 1.090e-14 1.093e-14 -13.962 -13.961 0.001 (0) +Fe_di 8.470e-05 + Fe_di+2 8.392e-05 5.525e-05 -4.076 -4.258 -0.182 (0) + Fe_diCl+ 7.768e-07 6.997e-07 -6.110 -6.155 -0.045 (0) + Fe_diOH+ 1.475e-09 1.328e-09 -8.831 -8.877 -0.045 (0) +Fe_tri 1.530e-05 + Fe_tri(OH)2+ 1.439e-05 1.296e-05 -4.842 -4.887 -0.045 (0) + Fe_triOH+2 7.821e-07 5.149e-07 -6.107 -6.288 -0.182 (0) + Fe_tri(OH)3 1.266e-07 1.269e-07 -6.897 -6.896 0.001 (0) + Fe_tri+3 2.687e-09 1.049e-09 -8.571 -8.979 -0.408 (0) + Fe_triCl+2 4.415e-10 2.907e-10 -9.355 -9.537 -0.182 (0) + Fe_tri2(OH)2+4 3.799e-11 7.136e-12 -10.420 -11.147 -0.726 (0) + Fe_triCl2+ 1.322e-11 1.191e-11 -10.879 -10.924 -0.045 (0) + Fe_tri(OH)4- 9.771e-12 8.802e-12 -11.010 -11.055 -0.045 (0) + Fe_tri3(OH)4+5 2.635e-13 1.933e-14 -12.579 -13.714 -1.135 (0) + Fe_triCl3 1.090e-14 1.093e-14 -13.962 -13.961 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 +Na 1.000e-02 + Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38 + NaOH 6.926e-22 6.942e-22 -21.160 -21.158 0.001 (0) +O(0) 5.465e-04 + O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Goethite 6.66 5.66 -1.00 Fe_triOOH + H2(g) -41.31 -44.41 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + Halite -5.65 -4.08 1.57 NaCl + O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 9. + +Using solution 1. +Using pure phase assemblage 1. +Using kinetics 1. + +Kinetics 1. + + Time step: 172800 seconds (Incremented time: 518400 seconds) + + Rate name Delta Moles Total Moles Reactant Coefficient + + Fe_di_ox -2.172e-06 1.000e+00 Fe_di -1 + Fe_tri 1 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -5.431e-07 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.020e-02 1.020e-02 + Fe_di 8.253e-05 8.253e-05 + Fe_tri 1.747e-05 1.747e-05 + Na 1.000e-02 1.000e-02 + +----------------------------Description of solution---------------------------- + + pH = 4.826 Charge balance + pe = 15.803 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 1197 + Density (g/cm³) = 0.99747 + Volume (L) = 1.00314 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.028e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.771e-05 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = 5.312e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 20 + Total H = 1.110124e+02 + Total O = 5.550677e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.635e-05 1.492e-05 -4.786 -4.826 -0.040 0.00 + OH- 7.543e-10 6.780e-10 -9.122 -9.169 -0.046 -4.03 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07 +Cl 1.020e-02 + Cl- 1.020e-02 9.175e-03 -1.991 -2.037 -0.046 18.14 + Fe_diCl+ 7.569e-07 6.818e-07 -6.121 -6.166 -0.045 (0) + Fe_triCl+2 6.454e-10 4.249e-10 -9.190 -9.372 -0.182 (0) + Fe_triCl2+ 1.933e-11 1.742e-11 -10.714 -10.759 -0.045 (0) + Fe_triCl3 1.594e-14 1.598e-14 -13.798 -13.796 0.001 (0) +Fe_di 8.253e-05 + Fe_di+2 8.177e-05 5.383e-05 -4.087 -4.269 -0.182 (0) + Fe_diCl+ 7.569e-07 6.818e-07 -6.121 -6.166 -0.045 (0) + Fe_diOH+ 1.266e-09 1.140e-09 -8.898 -8.943 -0.045 (0) +Fe_tri 1.747e-05 + Fe_tri(OH)2+ 1.633e-05 1.471e-05 -4.787 -4.832 -0.045 (0) + Fe_triOH+2 1.008e-06 6.633e-07 -5.997 -6.178 -0.182 (0) + Fe_tri(OH)3 1.267e-07 1.270e-07 -6.897 -6.896 0.001 (0) + Fe_tri+3 3.928e-09 1.534e-09 -8.406 -8.814 -0.408 (0) + Fe_triCl+2 6.454e-10 4.249e-10 -9.190 -9.372 -0.182 (0) + Fe_tri2(OH)2+4 6.303e-11 1.184e-11 -10.200 -10.927 -0.726 (0) + Fe_triCl2+ 1.933e-11 1.742e-11 -10.714 -10.759 -0.045 (0) + Fe_tri(OH)4- 8.612e-12 7.758e-12 -11.065 -11.110 -0.045 (0) + Fe_tri3(OH)4+5 4.963e-13 3.641e-14 -12.304 -13.439 -1.135 (0) + Fe_triCl3 1.594e-14 1.598e-14 -13.798 -13.796 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 +Na 1.000e-02 + Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38 + NaOH 6.103e-22 6.117e-22 -21.214 -21.213 0.001 (0) +O(0) 5.465e-04 + O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Goethite 6.66 5.66 -1.00 Fe_triOOH + H2(g) -41.31 -44.41 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + Halite -5.65 -4.08 1.57 NaCl + O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 10. + +Using solution 1. +Using pure phase assemblage 1. +Using kinetics 1. + +Kinetics 1. + + Time step: 172800 seconds (Incremented time: 691200 seconds) + + Rate name Delta Moles Total Moles Reactant Coefficient + + Fe_di_ox -1.723e-06 1.000e+00 Fe_di -1 + Fe_tri 1 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.308e-07 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.020e-02 1.020e-02 + Fe_di 8.080e-05 8.080e-05 + Fe_tri 1.920e-05 1.920e-05 + Na 1.000e-02 1.000e-02 + +----------------------------Description of solution---------------------------- + + pH = 4.787 Charge balance + pe = 15.842 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 1198 + Density (g/cm³) = 0.99747 + Volume (L) = 1.00314 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.028e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 1.943e-05 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = 5.623e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 20 + Total H = 1.110124e+02 + Total O = 5.550677e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.788e-05 1.631e-05 -4.748 -4.787 -0.040 0.00 + OH- 6.901e-10 6.203e-10 -9.161 -9.207 -0.046 -4.03 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07 +Cl 1.020e-02 + Cl- 1.020e-02 9.175e-03 -1.991 -2.037 -0.046 18.14 + Fe_diCl+ 7.411e-07 6.676e-07 -6.130 -6.175 -0.045 (0) + Fe_triCl+2 8.433e-10 5.552e-10 -9.074 -9.256 -0.182 (0) + Fe_triCl2+ 2.526e-11 2.275e-11 -10.598 -10.643 -0.045 (0) + Fe_triCl3 2.083e-14 2.088e-14 -13.681 -13.680 0.001 (0) +Fe_di 8.080e-05 + Fe_di+2 8.006e-05 5.271e-05 -4.097 -4.278 -0.182 (0) + Fe_diCl+ 7.411e-07 6.676e-07 -6.130 -6.175 -0.045 (0) + Fe_diOH+ 1.134e-09 1.021e-09 -8.945 -8.991 -0.045 (0) +Fe_tri 1.920e-05 + Fe_tri(OH)2+ 1.786e-05 1.609e-05 -4.748 -4.794 -0.045 (0) + Fe_triOH+2 1.204e-06 7.928e-07 -5.919 -6.101 -0.182 (0) + Fe_tri(OH)3 1.267e-07 1.270e-07 -6.897 -6.896 0.001 (0) + Fe_tri+3 5.132e-09 2.004e-09 -8.290 -8.698 -0.408 (0) + Fe_triCl+2 8.433e-10 5.552e-10 -9.074 -9.256 -0.182 (0) + Fe_tri2(OH)2+4 9.004e-11 1.692e-11 -10.046 -10.772 -0.726 (0) + Fe_triCl2+ 2.526e-11 2.275e-11 -10.598 -10.643 -0.045 (0) + Fe_tri(OH)4- 7.880e-12 7.098e-12 -11.103 -11.149 -0.045 (0) + Fe_tri3(OH)4+5 7.750e-13 5.687e-14 -12.111 -13.245 -1.134 (0) + Fe_triCl3 2.083e-14 2.088e-14 -13.681 -13.680 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 +Na 1.000e-02 + Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38 + NaOH 5.583e-22 5.596e-22 -21.253 -21.252 0.001 (0) +O(0) 5.465e-04 + O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Goethite 6.66 5.66 -1.00 Fe_triOOH + H2(g) -41.31 -44.41 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + Halite -5.65 -4.08 1.57 NaCl + O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +Reaction step 11. + +Using solution 1. +Using pure phase assemblage 1. +Using kinetics 1. + +Kinetics 1. + + Time step: 172800 seconds (Incremented time: 864000 seconds) + + Rate name Delta Moles Total Moles Reactant Coefficient + + Fe_di_ox -1.451e-06 1.000e+00 Fe_di -1 + Fe_tri 1 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -3.627e-07 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.020e-02 1.020e-02 + Fe_di 7.935e-05 7.935e-05 + Fe_tri 2.065e-05 2.065e-05 + Na 1.000e-02 1.000e-02 + +----------------------------Description of solution---------------------------- + + pH = 4.758 Charge balance + pe = 15.872 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 1198 + Density (g/cm³) = 0.99747 + Volume (L) = 1.00314 + Activity of water = 1.000 + Ionic strength (mol/kgw) = 1.028e-02 + Mass of water (kg) = 1.000e+00 + Total alkalinity (eq/kg) = 2.088e-05 + Total carbon (mol/kg) = 0.000e+00 + Total CO2 (mol/kg) = 0.000e+00 + Temperature (°C) = 25.00 + Electrical balance (eq) = 5.664e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 20 + Total H = 1.110124e+02 + Total O = 5.550677e+01 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm³/mol + + H+ 1.915e-05 1.747e-05 -4.718 -4.758 -0.040 0.00 + OH- 6.443e-10 5.791e-10 -9.191 -9.237 -0.046 -4.03 + H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07 +Cl 1.020e-02 + Cl- 1.020e-02 9.175e-03 -1.991 -2.037 -0.046 18.14 + Fe_diCl+ 7.278e-07 6.556e-07 -6.138 -6.183 -0.045 (0) + Fe_triCl+2 1.036e-09 6.823e-10 -8.985 -9.166 -0.182 (0) + Fe_triCl2+ 3.104e-11 2.796e-11 -10.508 -10.553 -0.045 (0) + Fe_triCl3 2.559e-14 2.565e-14 -13.592 -13.591 0.001 (0) +Fe_di 7.935e-05 + Fe_di+2 7.862e-05 5.177e-05 -4.104 -4.286 -0.182 (0) + Fe_diCl+ 7.278e-07 6.556e-07 -6.138 -6.183 -0.045 (0) + Fe_diOH+ 1.040e-09 9.366e-10 -8.983 -9.028 -0.045 (0) +Fe_tri 2.065e-05 + Fe_tri(OH)2+ 1.913e-05 1.723e-05 -4.718 -4.764 -0.045 (0) + Fe_triOH+2 1.382e-06 9.096e-07 -5.860 -6.041 -0.182 (0) + Fe_tri(OH)3 1.267e-07 1.270e-07 -6.897 -6.896 0.001 (0) + Fe_tri+3 6.306e-09 2.462e-09 -8.200 -8.609 -0.408 (0) + Fe_triCl+2 1.036e-09 6.823e-10 -8.985 -9.166 -0.182 (0) + Fe_tri2(OH)2+4 1.185e-10 2.227e-11 -9.926 -10.652 -0.726 (0) + Fe_triCl2+ 3.104e-11 2.796e-11 -10.508 -10.553 -0.045 (0) + Fe_tri(OH)4- 7.358e-12 6.628e-12 -11.133 -11.179 -0.045 (0) + Fe_tri3(OH)4+5 1.093e-12 8.019e-14 -11.961 -13.096 -1.134 (0) + Fe_triCl3 2.559e-14 2.565e-14 -13.592 -13.591 0.001 (0) +H(0) 0.000e+00 + H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 +Na 1.000e-02 + Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38 + NaOH 5.213e-22 5.225e-22 -21.283 -21.282 0.001 (0) +O(0) 5.465e-04 + O2 2.732e-04 2.739e-04 -3.563 -3.562 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI** log IAP log K(298 K, 1 atm) + + Goethite 6.66 5.66 -1.00 Fe_triOOH + H2(g) -41.31 -44.41 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + Halite -5.65 -4.08 1.57 NaCl + O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000 + +**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. + For ideal gases, phi = 1. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 3. +------------------------------------ + +------------------------------- +End of Run after 0.031 Seconds. +------------------------------- + diff --git a/phreeqc3-examples/ex9.sel b/phreeqc3-examples/ex9.sel new file mode 100644 index 00000000..ec6fe1a1 --- /dev/null +++ b/phreeqc3-examples/ex9.sel @@ -0,0 +1,13 @@ + Days Fe(2) Fe(3) pH si_goethite + 0.0000e+00 1.0000e+02 0.0000e+00 7.0000e+00 -9.9990e+01 + 1.1574e-03 9.8934e+01 1.0659e+00 6.0444e+00 6.6428e+00 + 5.7870e-03 9.8192e+01 1.8075e+00 5.8065e+00 6.6545e+00 + 4.1667e-02 9.6567e+01 3.4332e+00 5.5216e+00 6.6603e+00 + 1.6667e-01 9.4600e+01 5.4003e+00 5.3238e+00 6.6621e+00 + 4.1667e-01 9.2711e+01 7.2889e+00 5.1945e+00 6.6628e+00 + 1.0000e+00 9.0288e+01 9.7124e+00 5.0720e+00 6.6633e+00 + 2.0000e+00 8.7808e+01 1.2192e+01 4.9760e+00 6.6635e+00 + 4.0000e+00 8.4698e+01 1.5302e+01 4.8811e+00 6.6638e+00 + 6.0000e+00 8.2526e+01 1.7474e+01 4.8262e+00 6.6639e+00 + 8.0000e+00 8.0803e+01 1.9197e+01 4.7875e+00 6.6640e+00 + 1.0000e+01 7.9352e+01 2.0648e+01 4.7577e+00 6.6640e+00 diff --git a/phreeqc3-examples/examples_pc/ex1.out b/phreeqc3-examples/examples_pc/ex1.out new file mode 100644 index 00000000..6f36c1f3 --- /dev/null +++ b/phreeqc3-examples/examples_pc/ex1.out @@ -0,0 +1,331 @@ + Input file: ..\examples\ex1 + Output file: ex1.out +Database file: ..\database\phreeqc.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Example 1.--Add uranium and speciate seawater. + SOLUTION 1 SEAWATER FROM NORDSTROM AND OTHERS (1979) + units ppm + pH 8.22 + pe 8.451 + density 1.023 + temp 25.0 + redox O(0)/O(-2) + Ca 412.3 + Mg 1291.8 + Na 10768.0 + K 399.1 + Fe 0.002 + Mn 0.0002 pe + Si 4.28 + Cl 19353.0 + Alkalinity 141.682 as HCO3 + S(6) 2712.0 + N(5) 0.29 gfw 62.0 + N(-3) 0.03 as NH4 + U 3.3 ppb N(5)/N(-3) + O(0) 1.0 O2(g) -0.7 + SOLUTION_MASTER_SPECIES + U U+4 0.0 238.0290 238.0290 + U(4) U+4 0.0 238.0290 + U(5) UO2+ 0.0 238.0290 + U(6) UO2+2 0.0 238.0290 + SOLUTION_SPECIES + U+4 = U+4 + log_k 0.0 + U+4 + 4 H2O = U(OH)4 + 4 H+ + log_k -8.538 + delta_h 24.760 kcal + U+4 + 5 H2O = U(OH)5- + 5 H+ + log_k -13.147 + delta_h 27.580 kcal + U+4 + 2 H2O = UO2+ + 4 H+ + e- + log_k -6.432 + delta_h 31.130 kcal + U+4 + 2 H2O = UO2+2 + 4 H+ + 2 e- + log_k -9.217 + delta_h 34.430 kcal + UO2+2 + H2O = UO2OH+ + H+ + log_k -5.782 + delta_h 11.015 kcal + 2UO2+2 + 2H2O = (UO2)2(OH)2+2 + 2H+ + log_k -5.626 + delta_h -36.04 kcal + 3UO2+2 + 5H2O = (UO2)3(OH)5+ + 5H+ + log_k -15.641 + delta_h -44.27 kcal + UO2+2 + CO3-2 = UO2CO3 + log_k 10.064 + delta_h 0.84 kcal + UO2+2 + 2CO3-2 = UO2(CO3)2-2 + log_k 16.977 + delta_h 3.48 kcal + UO2+2 + 3CO3-2 = UO2(CO3)3-4 + log_k 21.397 + delta_h -8.78 kcal + PHASES + Uraninite + UO2 + 4 H+ = U+4 + 2 H2O + log_k -3.490 + delta_h -18.630 kcal + END +----- +TITLE +----- + + Example 1.--Add uranium and speciate seawater. + +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979) + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Alkalinity 2.406e-003 2.406e-003 + Ca 1.066e-002 1.066e-002 + Cl 5.657e-001 5.657e-001 + Fe 3.711e-008 3.711e-008 + K 1.058e-002 1.058e-002 + Mg 5.507e-002 5.507e-002 + Mn 3.773e-009 3.773e-009 + N(-3) 1.724e-006 1.724e-006 + N(5) 4.847e-006 4.847e-006 + Na 4.854e-001 4.854e-001 + O(0) 4.377e-004 4.377e-004 Equilibrium with O2(g) + S(6) 2.926e-002 2.926e-002 + Si 7.382e-005 7.382e-005 + U 1.437e-008 1.437e-008 + +----------------------------Description of solution---------------------------- + + pH = 8.220 + pe = 8.451 + Specific Conductance (uS/cm, 25 oC) = 53257 + Density (g/cm3) = 1.02327 + Volume (L) = 1.01473 + Activity of water = 0.981 + Ionic strength = 6.745e-001 + Mass of water (kg) = 1.000e+000 + Total carbon (mol/kg) = 2.257e-003 + Total CO2 (mol/kg) = 2.257e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 7.936e-004 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 + Iterations = 7 + Total H = 1.110149e+002 + Total O = 5.563077e+001 + +---------------------------------Redox couples--------------------------------- + + Redox couple pe Eh (volts) + + N(-3)/N(5) 4.6750 0.2766 + O(-2)/O(0) 12.4062 0.7339 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 2.705e-006 1.647e-006 -5.568 -5.783 -0.215 -2.63 + H+ 7.983e-009 6.026e-009 -8.098 -8.220 -0.122 0.00 + H2O 5.551e+001 9.806e-001 1.744 -0.009 0.000 18.07 +C(4) 2.257e-003 + HCO3- 1.238e-003 8.359e-004 -2.907 -3.078 -0.170 27.87 + NaHCO3 6.168e-004 7.205e-004 -3.210 -3.142 0.067 19.41 + MgHCO3+ 2.136e-004 1.343e-004 -3.670 -3.872 -0.201 5.82 + MgCO3 7.301e-005 8.527e-005 -4.137 -4.069 0.067 -17.09 + CaHCO3+ 3.717e-005 2.572e-005 -4.430 -4.590 -0.160 9.96 + CO3-2 3.128e-005 6.506e-006 -4.505 -5.187 -0.682 -0.34 + CaCO3 2.256e-005 2.636e-005 -4.647 -4.579 0.067 -14.60 + NaCO3- 1.477e-005 9.972e-006 -4.831 -5.001 -0.170 1.77 + CO2 9.887e-006 1.155e-005 -5.005 -4.937 0.067 30.26 + UO2(CO3)3-4 1.221e-008 1.143e-010 -7.913 -9.942 -2.029 (0) + UO2(CO3)2-2 2.148e-009 6.681e-010 -8.668 -9.175 -0.507 (0) + MnCO3 2.157e-010 2.519e-010 -9.666 -9.599 0.067 (0) + MnHCO3+ 5.475e-011 3.631e-011 -10.262 -10.440 -0.178 (0) + UO2CO3 1.074e-011 1.255e-011 -10.969 -10.901 0.067 (0) + FeCO3 1.498e-020 1.749e-020 -19.825 -19.757 0.067 (0) + FeHCO3+ 1.255e-020 9.369e-021 -19.902 -20.028 -0.127 (0) +Ca 1.066e-002 + Ca+2 9.645e-003 2.412e-003 -2.016 -2.618 -0.602 -16.70 + CaSO4 9.560e-004 1.117e-003 -3.020 -2.952 0.067 7.50 + CaHCO3+ 3.717e-005 2.572e-005 -4.430 -4.590 -0.160 9.96 + CaCO3 2.256e-005 2.636e-005 -4.647 -4.579 0.067 -14.60 + CaOH+ 8.721e-008 6.513e-008 -7.059 -7.186 -0.127 (0) + CaHSO4+ 5.922e-011 4.422e-011 -10.228 -10.354 -0.127 (0) +Cl 5.657e-001 + Cl- 5.657e-001 3.568e-001 -0.247 -0.448 -0.200 18.79 + MnCl+ 1.068e-009 7.086e-010 -8.971 -9.150 -0.178 7.01 + MnCl2 9.449e-011 1.104e-010 -10.025 -9.957 0.067 (0) + MnCl3- 1.635e-011 1.085e-011 -10.786 -10.965 -0.178 (0) + FeCl+2 1.519e-018 2.939e-019 -17.819 -18.532 -0.713 (0) + FeCl2+ 7.062e-019 4.684e-019 -18.151 -18.329 -0.178 (0) + FeCl+ 7.393e-020 5.521e-020 -19.131 -19.258 -0.127 (0) + FeCl3 1.431e-020 1.671e-020 -19.844 -19.777 0.067 (0) +Fe(2) 6.437e-019 + Fe+2 4.891e-019 1.121e-019 -18.311 -18.950 -0.640 -20.66 + FeCl+ 7.393e-020 5.521e-020 -19.131 -19.258 -0.127 (0) + FeSO4 4.443e-020 5.190e-020 -19.352 -19.285 0.067 (0) + FeCO3 1.498e-020 1.749e-020 -19.825 -19.757 0.067 (0) + FeHCO3+ 1.255e-020 9.369e-021 -19.902 -20.028 -0.127 (0) + FeOH+ 8.697e-021 5.768e-021 -20.061 -20.239 -0.178 (0) + Fe(OH)2 6.840e-024 7.989e-024 -23.165 -23.097 0.067 (0) + Fe(OH)3- 7.283e-026 4.830e-026 -25.138 -25.316 -0.178 (0) + FeHSO4+ 2.752e-027 2.056e-027 -26.560 -26.687 -0.127 (0) +Fe(3) 3.711e-008 + Fe(OH)3 2.771e-008 3.237e-008 -7.557 -7.490 0.067 (0) + Fe(OH)4- 7.114e-009 4.804e-009 -8.148 -8.318 -0.170 (0) + Fe(OH)2+ 2.286e-009 1.544e-009 -8.641 -8.811 -0.170 (0) + FeOH+2 1.481e-013 2.865e-014 -12.830 -13.543 -0.713 (0) + FeCl+2 1.519e-018 2.939e-019 -17.819 -18.532 -0.713 (0) + FeSO4+ 1.174e-018 7.786e-019 -17.930 -18.109 -0.178 (0) + FeCl2+ 7.062e-019 4.684e-019 -18.151 -18.329 -0.178 (0) + Fe+3 3.431e-019 2.727e-020 -18.465 -19.564 -1.100 (0) + Fe(SO4)2- 5.939e-020 4.435e-020 -19.226 -19.353 -0.127 (0) + FeCl3 1.431e-020 1.671e-020 -19.844 -19.777 0.067 (0) + Fe2(OH)2+4 2.360e-024 2.210e-026 -23.627 -25.656 -2.029 (0) + FeHSO4+2 4.039e-026 1.256e-026 -25.394 -25.901 -0.507 (0) + Fe3(OH)4+5 1.054e-029 7.129e-033 -28.977 -32.147 -3.170 (0) +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.470 -44.402 0.067 28.61 +K 1.058e-002 + K+ 1.040e-002 6.483e-003 -1.983 -2.188 -0.205 9.66 + KSO4- 1.756e-004 1.186e-004 -3.755 -3.926 -0.170 (0) +Mg 5.507e-002 + Mg+2 4.759e-002 1.374e-002 -1.322 -1.862 -0.540 -20.41 + MgSO4 7.178e-003 8.384e-003 -2.144 -2.077 0.067 5.84 + MgHCO3+ 2.136e-004 1.343e-004 -3.670 -3.872 -0.201 5.82 + MgCO3 7.301e-005 8.527e-005 -4.137 -4.069 0.067 -17.09 + MgOH+ 1.152e-005 8.116e-006 -4.939 -5.091 -0.152 (0) +Mn(2) 3.773e-009 + Mn+2 2.127e-009 4.875e-010 -8.672 -9.312 -0.640 -15.99 + MnCl+ 1.068e-009 7.086e-010 -8.971 -9.150 -0.178 7.01 + MnCO3 2.157e-010 2.519e-010 -9.666 -9.599 0.067 (0) + MnSO4 1.932e-010 2.257e-010 -9.714 -9.646 0.067 4.99 + MnCl2 9.449e-011 1.104e-010 -10.025 -9.957 0.067 (0) + MnHCO3+ 5.475e-011 3.631e-011 -10.262 -10.440 -0.178 (0) + MnCl3- 1.635e-011 1.085e-011 -10.786 -10.965 -0.178 (0) + MnOH+ 3.074e-012 2.039e-012 -11.512 -11.691 -0.178 (0) + Mn(OH)3- 5.020e-020 3.329e-020 -19.299 -19.478 -0.178 (0) + Mn(NO3)2 1.344e-020 1.570e-020 -19.871 -19.804 0.067 (0) +Mn(3) 5.354e-026 + Mn+3 5.354e-026 4.255e-027 -25.271 -26.371 -1.100 (0) +N(-3) 1.724e-006 + NH4+ 1.610e-006 9.049e-007 -5.793 -6.043 -0.250 18.44 + NH3 7.327e-008 8.558e-008 -7.135 -7.068 0.067 24.46 + NH4SO4- 4.064e-008 3.035e-008 -7.391 -7.518 -0.127 (0) +N(5) 4.847e-006 + NO3- 4.847e-006 2.845e-006 -5.314 -5.546 -0.232 30.32 + Mn(NO3)2 1.344e-020 1.570e-020 -19.871 -19.804 0.067 (0) +Na 4.854e-001 + Na+ 4.781e-001 3.431e-001 -0.320 -0.465 -0.144 -0.58 + NaSO4- 6.631e-003 4.478e-003 -2.178 -2.349 -0.170 22.62 + NaHCO3 6.168e-004 7.205e-004 -3.210 -3.142 0.067 19.41 + NaCO3- 1.477e-005 9.972e-006 -4.831 -5.001 -0.170 1.77 + NaOH 4.839e-017 5.652e-017 -16.315 -16.248 0.067 (0) +O(0) 4.377e-004 + O2 2.188e-004 2.556e-004 -3.660 -3.592 0.067 30.40 +S(6) 2.926e-002 + SO4-2 1.432e-002 2.604e-003 -1.844 -2.584 -0.740 16.99 + MgSO4 7.178e-003 8.384e-003 -2.144 -2.077 0.067 5.84 + NaSO4- 6.631e-003 4.478e-003 -2.178 -2.349 -0.170 22.62 + CaSO4 9.560e-004 1.117e-003 -3.020 -2.952 0.067 7.50 + KSO4- 1.756e-004 1.186e-004 -3.755 -3.926 -0.170 (0) + NH4SO4- 4.064e-008 3.035e-008 -7.391 -7.518 -0.127 (0) + HSO4- 2.042e-009 1.525e-009 -8.690 -8.817 -0.127 40.96 + MnSO4 1.932e-010 2.257e-010 -9.714 -9.646 0.067 4.99 + CaHSO4+ 5.922e-011 4.422e-011 -10.228 -10.354 -0.127 (0) + FeSO4+ 1.174e-018 7.786e-019 -17.930 -18.109 -0.178 (0) + Fe(SO4)2- 5.939e-020 4.435e-020 -19.226 -19.353 -0.127 (0) + FeSO4 4.443e-020 5.190e-020 -19.352 -19.285 0.067 (0) + FeHSO4+2 4.039e-026 1.256e-026 -25.394 -25.901 -0.507 (0) + FeHSO4+ 2.752e-027 2.056e-027 -26.560 -26.687 -0.127 (0) +Si 7.382e-005 + H4SiO4 7.061e-005 8.248e-005 -4.151 -4.084 0.067 52.08 + H3SiO4- 3.210e-006 2.018e-006 -5.494 -5.695 -0.201 28.72 + H2SiO4-2 1.095e-010 2.278e-011 -9.960 -10.642 -0.682 (0) +U(4) 1.830e-021 + U(OH)5- 1.830e-021 1.367e-021 -20.738 -20.864 -0.127 (0) + U(OH)4 2.922e-025 3.413e-025 -24.534 -24.467 0.067 (0) + U+4 0.000e+000 0.000e+000 -46.746 -48.775 -2.029 (0) +U(5) 2.871e-018 + UO2+ 2.871e-018 2.144e-018 -17.542 -17.669 -0.127 (0) +U(6) 1.437e-008 + UO2(CO3)3-4 1.221e-008 1.143e-010 -7.913 -9.942 -2.029 (0) + UO2(CO3)2-2 2.148e-009 6.681e-010 -8.668 -9.175 -0.507 (0) + UO2CO3 1.074e-011 1.255e-011 -10.969 -10.901 0.067 (0) + UO2OH+ 5.991e-014 4.474e-014 -13.222 -13.349 -0.127 (0) + UO2+2 5.350e-016 1.664e-016 -15.272 -15.779 -0.507 (0) + (UO2)2(OH)2+2 5.579e-021 1.736e-021 -20.253 -20.761 -0.507 (0) + (UO2)3(OH)5+ 1.610e-022 1.203e-022 -21.793 -21.920 -0.127 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite -0.92 -5.20 -4.28 CaSO4 + Aragonite 0.53 -7.80 -8.34 CaCO3 + Calcite 0.68 -7.80 -8.48 CaCO3 + Chalcedony -0.52 -4.07 -3.55 SiO2 + Chrysotile 3.36 35.56 32.20 Mg3Si2O5(OH)4 + CO2(g) -3.48 -4.94 -1.46 CO2 + Dolomite 2.24 -14.85 -17.09 CaMg(CO3)2 + Fe(OH)3(a) 0.18 5.07 4.89 Fe(OH)3 + Goethite 6.08 5.08 -1.00 FeOOH + Gypsum -0.64 -5.22 -4.58 CaSO4:2H2O + H2(g) -41.30 -44.40 -3.10 H2 + H2O(g) -1.51 -0.01 1.50 H2O + Halite -2.48 -0.91 1.57 NaCl + Hausmannite 1.57 62.60 61.03 Mn3O4 + Hematite 14.17 10.17 -4.01 Fe2O3 + Jarosite-K -7.57 -16.78 -9.21 KFe3(SO4)2(OH)6 + Manganite 2.40 27.74 25.34 MnOOH + Melanterite -19.39 -21.59 -2.21 FeSO4:7H2O + NH3(g) -8.86 -7.07 1.80 NH3 + O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000. + Pyrochroite -8.09 7.11 15.20 Mn(OH)2 + Pyrolusite 6.97 48.35 41.38 MnO2:H2O + Quartz -0.09 -4.07 -3.98 SiO2 + Rhodochrosite -3.37 -14.50 -11.13 MnCO3 + Sepiolite 1.15 16.91 15.76 Mg2Si3O7.5OH:3H2O + Sepiolite(d) -1.75 16.91 18.66 Mg2Si3O7.5OH:3H2O + Siderite -13.25 -24.14 -10.89 FeCO3 + SiO2(a) -1.35 -4.07 -2.71 SiO2 + Sylvite -3.54 -2.64 0.90 KCl + Talc 6.03 27.43 21.40 Mg3Si4O10(OH)2 + Uraninite -12.42 -15.91 -3.49 UO2 + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + +------------------------------- +End of Run after 0.521 Seconds. +------------------------------- + diff --git a/phreeqc3-examples/examples_pc/ex10.out b/phreeqc3-examples/examples_pc/ex10.out new file mode 100644 index 00000000..36f8b2bc --- /dev/null +++ b/phreeqc3-examples/examples_pc/ex10.out @@ -0,0 +1,8418 @@ + Input file: ..\examples\ex10 + Output file: ex10.out +Database file: ..\database\phreeqc.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Example 10.--Solid solution of strontianite and aragonite. + PHASES + Strontianite + SrCO3 = CO3-2 + Sr+2 + log_k -9.271 + Aragonite + CaCO3 = CO3-2 + Ca+2 + log_k -8.336 + END +----- +TITLE +----- + + Example 10.--Solid solution of strontianite and aragonite. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + + SOLID_SOLUTIONS 1 + Ca(x)Sr(1-x)CO3 + comp1 Aragonite 0 + comp2 Strontianite 0 + gugg_nondimensional 3.43 -1.82 + END +--------------------------------------------- +Description of Solid Solution Ca(x)Sr(1-x)CO3 +--------------------------------------------- + + Temperature: 298.15 kelvin + A0 (dimensionless): 3.43 + A1 (dimensionless): -1.82 + A0 (kJ/mol): 8.50307 + A1 (kJ/mol): -4.51183 + + Critical mole-fraction of component 2: 0.297625 + Critical temperature: 703.036 kelvin + +(The critical temperature calculation assumes that the Guggenheim model +defined at 298.15 kelvin is valid at the critical temperature.) + + + Spinodal-gap mole fractions, component 2: 0.0654427 0.619798 + Miscibility-gap fractions, component 2: 0.0048032 0.857863 + + Eutectic Point Calculations + + Aqueous activity ratio (comp2/comp1): 0.0981043 + Log aqueous activity ratio (comp2/comp1): -1.00831 + Aqueous activity fraction of component 2: 0.0893397 + Log IAP (component 2): -9.34631 + Log IAP (component 1): -8.338 + Log Sum Pi: -8.29736 + +Local minimum in the solidus curve coresponding to a maximum +in the minimum stoichiometric saturation curve. + + Solid mole fraction of component 2: 0.198353 + Log IAP (component 2): -8.91133 + Log IAP (component 1): -8.30479 + Log Sum Pi: -8.20877 +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 3. +------------------------------------ + + SOLUTION 1 + units mmol/kgw + pH 5.93 charge + Ca 3.932 + C 7.864 + EQUILIBRIUM_PHASES 1 + CO2(g) -0.01265 10 + Aragonite + SAVE solution 1 + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 7.864e-003 7.864e-003 + Ca 3.932e-003 3.932e-003 + +----------------------------Description of solution---------------------------- + + pH = 7.969 Charge balance + pe = 4.000 + Specific Conductance (uS/cm, 25 oC) = 677 + Density (g/cm3) = 0.99755 + Volume (L) = 1.00347 + Activity of water = 1.000 + Ionic strength = 1.105e-002 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 7.864e-003 + Total CO2 (mol/kg) = 7.864e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 9.333e-017 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 9 + Total H = 1.110200e+002 + Total O = 5.552965e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.051e-006 9.415e-007 -5.978 -6.026 -0.048 -4.03 + H+ 1.181e-008 1.075e-008 -7.928 -7.969 -0.041 0.00 + H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -75.157 -75.156 0.001 32.22 +C(4) 7.864e-003 + HCO3- 7.326e-003 6.602e-003 -2.135 -2.180 -0.045 24.70 + CaHCO3+ 2.211e-004 1.996e-004 -3.655 -3.700 -0.044 9.73 + CO2 1.592e-004 1.596e-004 -3.798 -3.797 0.001 30.26 + CaCO3 1.144e-004 1.147e-004 -3.942 -3.940 0.001 -14.60 + CO3-2 4.368e-005 2.880e-005 -4.360 -4.541 -0.181 -4.08 +Ca 3.932e-003 + Ca+2 3.596e-003 2.370e-003 -2.444 -2.625 -0.181 -17.91 + CaHCO3+ 2.211e-004 1.996e-004 -3.655 -3.700 -0.044 9.73 + CaCO3 1.144e-004 1.147e-004 -3.942 -3.940 0.001 -14.60 + CaOH+ 4.076e-008 3.659e-008 -7.390 -7.437 -0.047 (0) +H(0) 1.632e-027 + H2 8.158e-028 8.178e-028 -27.088 -27.087 0.001 28.61 +O(0) 1.243e-038 + O2 6.214e-039 6.230e-039 -38.207 -38.205 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Aragonite 1.17 -7.17 -8.34 CaCO3 + Calcite 1.31 -7.17 -8.48 CaCO3 + CH4(g) -72.31 -75.16 -2.84 CH4 + CO2(g) -2.34 -3.80 -1.46 CO2 + H2(g) -23.99 -27.09 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + O2(g) -35.31 -38.21 -2.89 O2 + + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Aragonite 0.00 -8.34 -8.34 1.000e+001 9.993e+000 -6.659e-003 +CO2(g) -0.01 -1.48 -1.46 1.000e+001 9.960e+000 -3.990e-002 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.443e-002 5.443e-002 + Ca 1.059e-002 1.059e-002 + +----------------------------Description of solution---------------------------- + + pH = 6.059 Charge balance + pe = 11.993 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 1702 + Density (g/cm3) = 0.99887 + Volume (L) = 1.00686 + Activity of water = 0.999 + Ionic strength = 2.921e-002 + Mass of water (kg) = 9.999e-001 + Total alkalinity (eq/kg) = 2.118e-002 + Total CO2 (mol/kg) = 5.443e-002 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 1.696e-011 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 10 + Total H = 1.110200e+002 + Total O = 5.562944e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 9.966e-007 8.722e-007 -6.001 -6.059 -0.058 0.00 + OH- 1.371e-008 1.159e-008 -7.863 -7.936 -0.073 -3.95 + H2O 5.551e+001 9.989e-001 1.744 -0.000 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -121.508 -121.505 0.003 32.22 +C(4) 5.443e-002 + CO2 3.326e-002 3.348e-002 -1.478 -1.475 0.003 30.26 + HCO3- 1.989e-002 1.705e-002 -1.701 -1.768 -0.067 24.83 + CaHCO3+ 1.272e-003 1.095e-003 -2.896 -2.961 -0.065 9.77 + CaCO3 7.698e-006 7.750e-006 -5.114 -5.111 0.003 -14.60 + CO3-2 1.698e-006 9.170e-007 -5.770 -6.038 -0.268 -3.80 +Ca 1.059e-002 + Ca+2 9.313e-003 5.031e-003 -2.031 -2.298 -0.267 -17.74 + CaHCO3+ 1.272e-003 1.095e-003 -2.896 -2.961 -0.065 9.77 + CaCO3 7.698e-006 7.750e-006 -5.114 -5.111 0.003 -14.60 + CaOH+ 1.123e-009 9.562e-010 -8.949 -9.019 -0.070 (0) +H(0) 1.104e-039 + H2 5.519e-040 5.556e-040 -39.258 -39.255 0.003 28.61 +O(0) 2.677e-014 + O2 1.339e-014 1.348e-014 -13.873 -13.870 0.003 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Aragonite 0.00 -8.34 -8.34 CaCO3 + Calcite 0.14 -8.34 -8.48 CaCO3 + CH4(g) -118.66 -121.50 -2.84 CH4 + CO2(g) -0.01 -1.48 -1.46 CO2 Pressure 1.0 atm, phi 0.995. + H2(g) -36.15 -39.26 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + O2(g) -10.98 -13.87 -2.89 O2 + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 4. +------------------------------------ + + USE solution 1 + USE solid_solution 1 + REACTION 1 + SrCO3 1.0 + .005 in 500 steps + PRINT + reset false + user_print true + USER_PRINT + start + 10 sum = (S_S("Strontianite") + S_S("Aragonite")) + 20 if sum = 0 THEN GOTO 110 + 30 xb = S_S("Strontianite")/sum + 40 xc = S_S("Aragonite")/sum + 50 PRINT "Simulation number: ", SIM_NO + 60 PRINT "Reaction step number: ", STEP_NO + 70 PRINT "SrCO3 added: ", RXN + 80 PRINT "Log Sigma pi: ", LOG10 (ACT("CO3-2") * (ACT("Ca+2") + ACT("Sr+2"))) + 90 PRINT "XAragonite: ", xc + 100 PRINT "XStrontianite: ", xb + 110 PRINT "XCa: ", TOT("Ca")/(TOT("Ca") + TOT("Sr")) + 120 PRINT "XSr: ", TOT("Sr")/(TOT("Ca") + TOT("Sr")) + 130 PRINT "Misc 1: ", MISC1("Ca(x)Sr(1-x)CO3") + 140 PRINT "Misc 2: ", MISC2("Ca(x)Sr(1-x)CO3") + end + SELECTED_OUTPUT + file ex10.sel + reset false + reaction true + USER_PUNCH + heading lg_SigmaPi X_Arag X_Stront X_Ca_aq X_Sr_aq mol_Misc1 mol_Misc2 mol_Arag mol_Stront + start + 10 sum = (S_S("Strontianite") + S_S("Aragonite")) + 20 if sum = 0 THEN GOTO 60 + 30 xb = S_S("Strontianite")/(S_S("Strontianite") + S_S("Aragonite")) + 40 xc = S_S("Aragonite")/(S_S("Strontianite") + S_S("Aragonite")) + 50 REM Sigma Pi + 60 PUNCH LOG10(ACT("CO3-2") * (ACT("Ca+2") + ACT("Sr+2"))) + 70 PUNCH xc # Mole fraction aragonite + 80 PUNCH xb # Mole fraction strontianite + 90 PUNCH TOT("Ca")/(TOT("Ca") + TOT("Sr")) # Mole aqueous calcium + 100 PUNCH TOT("Sr")/(TOT("Ca") + TOT("Sr")) # Mole aqueous strontium + 110 x1 = MISC1("Ca(x)Sr(1-x)CO3") + 120 x2 = MISC2("Ca(x)Sr(1-x)CO3") + 130 if (xb < x1 OR xb > x2) THEN GOTO 250 + 140 nc = S_S("Aragonite") + 150 nb = S_S("Strontianite") + 160 mol2 = ((x1 - 1)/x1)*nb + nc + 170 mol2 = mol2 / ( ((x1 -1)/x1)*x2 + (1 - x2)) + 180 mol1 = (nb - mol2*x2)/x1 + 190 REM # Moles of misc. end members if in gap + 200 PUNCH mol1 + 210 PUNCH mol2 + 220 GOTO 300 + 250 REM # Moles of misc. end members if not in gap + 260 PUNCH 1e-10 + 270 PUNCH 1e-10 + 300 PUNCH S_S("Aragonite") # Moles aragonite + 310 PUNCH S_S("Strontianite") # Moles Strontianite + end + USER_GRAPH Example 10 + -headings x_Aragonite x_Srontianite + -chart_title "Aragonite-Strontianite Solid Solution" + -axis_titles "Log(SrCO3 added, in moles)" "Log(Mole fraction of component)" + -axis_scale x_axis -5 1 1 1 + -axis_scale y_axis -5 0.1 1 1 + -connect_simulations true + -start + 10 sum = (S_S("Strontianite") + S_S("Aragonite")) + 20 IF sum = 0 THEN GOTO 70 + 30 xb = S_S("Strontianite")/ sum + 40 xc = S_S("Aragonite")/ sum + 50 PLOT_XY LOG10(RXN), LOG10(xc), line_w = 2, symbol_size = 0 + 60 PLOT_XY LOG10(RXN), LOG10(xb), line_w = 2, symbol_size = 0 + 70 rem + -end + END +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 1 +SrCO3 added: 1.0000e-005 +Log Sigma pi: -8.3356e+000 +XAragonite: 9.9996e-001 +XStrontianite: 4.1861e-005 +XCa: 9.9906e-001 +XSr: 9.4386e-004 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 2 +SrCO3 added: 2.0000e-005 +Log Sigma pi: -8.3352e+000 +XAragonite: 9.9992e-001 +XStrontianite: 8.3830e-005 +XCa: 9.9811e-001 +XSr: 1.8871e-003 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 3 +SrCO3 added: 3.0000e-005 +Log Sigma pi: -8.3348e+000 +XAragonite: 9.9987e-001 +XStrontianite: 1.2591e-004 +XCa: 9.9717e-001 +XSr: 2.8296e-003 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 4 +SrCO3 added: 4.0000e-005 +Log Sigma pi: -8.3345e+000 +XAragonite: 9.9983e-001 +XStrontianite: 1.6809e-004 +XCa: 9.9623e-001 +XSr: 3.7714e-003 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 5 +SrCO3 added: 5.0000e-005 +Log Sigma pi: -8.3341e+000 +XAragonite: 9.9979e-001 +XStrontianite: 2.1039e-004 +XCa: 9.9529e-001 +XSr: 4.7126e-003 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 6 +SrCO3 added: 6.0000e-005 +Log Sigma pi: -8.3337e+000 +XAragonite: 9.9975e-001 +XStrontianite: 2.5279e-004 +XCa: 9.9435e-001 +XSr: 5.6532e-003 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 7 +SrCO3 added: 7.0000e-005 +Log Sigma pi: -8.3333e+000 +XAragonite: 9.9970e-001 +XStrontianite: 2.9531e-004 +XCa: 9.9341e-001 +XSr: 6.5930e-003 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 8 +SrCO3 added: 8.0000e-005 +Log Sigma pi: -8.3329e+000 +XAragonite: 9.9966e-001 +XStrontianite: 3.3794e-004 +XCa: 9.9247e-001 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8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 12 +SrCO3 added: 1.2000e-004 +Log Sigma pi: -8.3314e+000 +XAragonite: 9.9949e-001 +XStrontianite: 5.0956e-004 +XCa: 9.8872e-001 +XSr: 1.1282e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 13 +SrCO3 added: 1.3000e-004 +Log Sigma pi: -8.3310e+000 +XAragonite: 9.9945e-001 +XStrontianite: 5.5275e-004 +XCa: 9.8778e-001 +XSr: 1.2218e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 14 +SrCO3 added: 1.4000e-004 +Log Sigma pi: -8.3306e+000 +XAragonite: 9.9940e-001 +XStrontianite: 5.9605e-004 +XCa: 9.8685e-001 +XSr: 1.3153e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 15 +SrCO3 added: 1.5000e-004 +Log Sigma pi: -8.3302e+000 +XAragonite: 9.9936e-001 +XStrontianite: 6.3947e-004 +XCa: 9.8591e-001 +XSr: 1.4088e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 16 +SrCO3 added: 1.6000e-004 +Log Sigma pi: -8.3299e+000 +XAragonite: 9.9932e-001 +XStrontianite: 6.8300e-004 +XCa: 9.8498e-001 +XSr: 1.5022e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 17 +SrCO3 added: 1.7000e-004 +Log Sigma pi: -8.3295e+000 +XAragonite: 9.9927e-001 +XStrontianite: 7.2664e-004 +XCa: 9.8405e-001 +XSr: 1.5955e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 18 +SrCO3 added: 1.8000e-004 +Log Sigma pi: -8.3291e+000 +XAragonite: 9.9923e-001 +XStrontianite: 7.7041e-004 +XCa: 9.8311e-001 +XSr: 1.6887e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 19 +SrCO3 added: 1.9000e-004 +Log Sigma pi: -8.3287e+000 +XAragonite: 9.9919e-001 +XStrontianite: 8.1428e-004 +XCa: 9.8218e-001 +XSr: 1.7819e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 20 +SrCO3 added: 2.0000e-004 +Log Sigma pi: -8.3283e+000 +XAragonite: 9.9914e-001 +XStrontianite: 8.5828e-004 +XCa: 9.8125e-001 +XSr: 1.8750e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 21 +SrCO3 added: 2.1000e-004 +Log Sigma pi: -8.3279e+000 +XAragonite: 9.9910e-001 +XStrontianite: 9.0239e-004 +XCa: 9.8032e-001 +XSr: 1.9681e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 22 +SrCO3 added: 2.2000e-004 +Log Sigma pi: -8.3275e+000 +XAragonite: 9.9905e-001 +XStrontianite: 9.4662e-004 +XCa: 9.7939e-001 +XSr: 2.0611e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 23 +SrCO3 added: 2.3000e-004 +Log Sigma pi: -8.3272e+000 +XAragonite: 9.9901e-001 +XStrontianite: 9.9096e-004 +XCa: 9.7846e-001 +XSr: 2.1540e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 24 +SrCO3 added: 2.4000e-004 +Log Sigma pi: -8.3268e+000 +XAragonite: 9.9896e-001 +XStrontianite: 1.0354e-003 +XCa: 9.7753e-001 +XSr: 2.2468e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 25 +SrCO3 added: 2.5000e-004 +Log Sigma pi: -8.3264e+000 +XAragonite: 9.9892e-001 +XStrontianite: 1.0800e-003 +XCa: 9.7660e-001 +XSr: 2.3396e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 26 +SrCO3 added: 2.6000e-004 +Log Sigma pi: -8.3260e+000 +XAragonite: 9.9888e-001 +XStrontianite: 1.1247e-003 +XCa: 9.7568e-001 +XSr: 2.4323e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 27 +SrCO3 added: 2.7000e-004 +Log Sigma pi: -8.3256e+000 +XAragonite: 9.9883e-001 +XStrontianite: 1.1695e-003 +XCa: 9.7475e-001 +XSr: 2.5250e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 28 +SrCO3 added: 2.8000e-004 +Log Sigma pi: -8.3252e+000 +XAragonite: 9.9879e-001 +XStrontianite: 1.2145e-003 +XCa: 9.7382e-001 +XSr: 2.6176e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 29 +SrCO3 added: 2.9000e-004 +Log Sigma pi: -8.3248e+000 +XAragonite: 9.9874e-001 +XStrontianite: 1.2596e-003 +XCa: 9.7290e-001 +XSr: 2.7101e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 30 +SrCO3 added: 3.0000e-004 +Log Sigma pi: -8.3245e+000 +XAragonite: 9.9870e-001 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+XSr: 3.0795e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 34 +SrCO3 added: 3.4000e-004 +Log Sigma pi: -8.3229e+000 +XAragonite: 9.9851e-001 +XStrontianite: 1.4867e-003 +XCa: 9.6828e-001 +XSr: 3.1717e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 35 +SrCO3 added: 3.5000e-004 +Log Sigma pi: -8.3225e+000 +XAragonite: 9.9847e-001 +XStrontianite: 1.5325e-003 +XCa: 9.6736e-001 +XSr: 3.2638e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 36 +SrCO3 added: 3.6000e-004 +Log Sigma pi: -8.3221e+000 +XAragonite: 9.9842e-001 +XStrontianite: 1.5785e-003 +XCa: 9.6644e-001 +XSr: 3.3558e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 37 +SrCO3 added: 3.7000e-004 +Log Sigma pi: -8.3218e+000 +XAragonite: 9.9838e-001 +XStrontianite: 1.6245e-003 +XCa: 9.6552e-001 +XSr: 3.4478e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 38 +SrCO3 added: 3.8000e-004 +Log Sigma pi: -8.3214e+000 +XAragonite: 9.9833e-001 +XStrontianite: 1.6707e-003 +XCa: 9.6460e-001 +XSr: 3.5397e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 39 +SrCO3 added: 3.9000e-004 +Log Sigma pi: -8.3210e+000 +XAragonite: 9.9828e-001 +XStrontianite: 1.7170e-003 +XCa: 9.6368e-001 +XSr: 3.6316e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 40 +SrCO3 added: 4.0000e-004 +Log Sigma pi: -8.3206e+000 +XAragonite: 9.9824e-001 +XStrontianite: 1.7634e-003 +XCa: 9.6277e-001 +XSr: 3.7234e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 41 +SrCO3 added: 4.1000e-004 +Log Sigma pi: -8.3202e+000 +XAragonite: 9.9819e-001 +XStrontianite: 1.8100e-003 +XCa: 9.6185e-001 +XSr: 3.8151e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 42 +SrCO3 added: 4.2000e-004 +Log Sigma pi: -8.3198e+000 +XAragonite: 9.9814e-001 +XStrontianite: 1.8567e-003 +XCa: 9.6093e-001 +XSr: 3.9067e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 43 +SrCO3 added: 4.3000e-004 +Log Sigma pi: -8.3194e+000 +XAragonite: 9.9810e-001 +XStrontianite: 1.9035e-003 +XCa: 9.6002e-001 +XSr: 3.9983e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 44 +SrCO3 added: 4.4000e-004 +Log Sigma pi: -8.3191e+000 +XAragonite: 9.9805e-001 +XStrontianite: 1.9505e-003 +XCa: 9.5910e-001 +XSr: 4.0898e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 45 +SrCO3 added: 4.5000e-004 +Log Sigma pi: -8.3187e+000 +XAragonite: 9.9800e-001 +XStrontianite: 1.9975e-003 +XCa: 9.5819e-001 +XSr: 4.1813e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 46 +SrCO3 added: 4.6000e-004 +Log Sigma pi: -8.3183e+000 +XAragonite: 9.9796e-001 +XStrontianite: 2.0448e-003 +XCa: 9.5727e-001 +XSr: 4.2727e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 47 +SrCO3 added: 4.7000e-004 +Log Sigma pi: -8.3179e+000 +XAragonite: 9.9791e-001 +XStrontianite: 2.0921e-003 +XCa: 9.5636e-001 +XSr: 4.3640e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 48 +SrCO3 added: 4.8000e-004 +Log Sigma pi: -8.3175e+000 +XAragonite: 9.9786e-001 +XStrontianite: 2.1396e-003 +XCa: 9.5545e-001 +XSr: 4.4552e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 49 +SrCO3 added: 4.9000e-004 +Log Sigma pi: -8.3171e+000 +XAragonite: 9.9781e-001 +XStrontianite: 2.1872e-003 +XCa: 9.5454e-001 +XSr: 4.5464e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 50 +SrCO3 added: 5.0000e-004 +Log Sigma pi: -8.3167e+000 +XAragonite: 9.9777e-001 +XStrontianite: 2.2349e-003 +XCa: 9.5362e-001 +XSr: 4.6375e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 51 +SrCO3 added: 5.1000e-004 +Log Sigma pi: -8.3164e+000 +XAragonite: 9.9772e-001 +XStrontianite: 2.2828e-003 +XCa: 9.5271e-001 +XSr: 4.7286e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 52 +SrCO3 added: 5.2000e-004 +Log Sigma pi: -8.3160e+000 +XAragonite: 9.9767e-001 +XStrontianite: 2.3308e-003 +XCa: 9.5180e-001 +XSr: 4.8196e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 53 +SrCO3 added: 5.3000e-004 +Log Sigma pi: -8.3156e+000 +XAragonite: 9.9762e-001 +XStrontianite: 2.3790e-003 +XCa: 9.5090e-001 +XSr: 4.9105e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 54 +SrCO3 added: 5.4000e-004 +Log Sigma pi: -8.3152e+000 +XAragonite: 9.9757e-001 +XStrontianite: 2.4272e-003 +XCa: 9.4999e-001 +XSr: 5.0013e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 55 +SrCO3 added: 5.5000e-004 +Log Sigma pi: -8.3148e+000 +XAragonite: 9.9752e-001 +XStrontianite: 2.4756e-003 +XCa: 9.4908e-001 +XSr: 5.0921e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 56 +SrCO3 added: 5.6000e-004 +Log Sigma pi: -8.3144e+000 +XAragonite: 9.9748e-001 +XStrontianite: 2.5242e-003 +XCa: 9.4817e-001 +XSr: 5.1828e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 57 +SrCO3 added: 5.7000e-004 +Log Sigma pi: -8.3140e+000 +XAragonite: 9.9743e-001 +XStrontianite: 2.5729e-003 +XCa: 9.4727e-001 +XSr: 5.2735e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 58 +SrCO3 added: 5.8000e-004 +Log Sigma pi: -8.3136e+000 +XAragonite: 9.9738e-001 +XStrontianite: 2.6217e-003 +XCa: 9.4636e-001 +XSr: 5.3641e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 59 +SrCO3 added: 5.9000e-004 +Log Sigma pi: -8.3133e+000 +XAragonite: 9.9733e-001 +XStrontianite: 2.6707e-003 +XCa: 9.4545e-001 +XSr: 5.4546e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 60 +SrCO3 added: 6.0000e-004 +Log Sigma pi: -8.3129e+000 +XAragonite: 9.9728e-001 +XStrontianite: 2.7198e-003 +XCa: 9.4455e-001 +XSr: 5.5450e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 61 +SrCO3 added: 6.1000e-004 +Log Sigma pi: -8.3125e+000 +XAragonite: 9.9723e-001 +XStrontianite: 2.7690e-003 +XCa: 9.4365e-001 +XSr: 5.6354e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 62 +SrCO3 added: 6.2000e-004 +Log Sigma pi: -8.3121e+000 +XAragonite: 9.9718e-001 +XStrontianite: 2.8184e-003 +XCa: 9.4274e-001 +XSr: 5.7257e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 63 +SrCO3 added: 6.3000e-004 +Log Sigma pi: -8.3117e+000 +XAragonite: 9.9713e-001 +XStrontianite: 2.8680e-003 +XCa: 9.4184e-001 +XSr: 5.8160e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 64 +SrCO3 added: 6.4000e-004 +Log Sigma pi: -8.3113e+000 +XAragonite: 9.9708e-001 +XStrontianite: 2.9176e-003 +XCa: 9.4094e-001 +XSr: 5.9062e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + 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print----------------------------------- + +Simulation number: 4 +Reaction step number: 68 +SrCO3 added: 6.8000e-004 +Log Sigma pi: -8.3098e+000 +XAragonite: 9.9688e-001 +XStrontianite: 3.1178e-003 +XCa: 9.3734e-001 +XSr: 6.2662e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 69 +SrCO3 added: 6.9000e-004 +Log Sigma pi: -8.3094e+000 +XAragonite: 9.9683e-001 +XStrontianite: 3.1681e-003 +XCa: 9.3644e-001 +XSr: 6.3561e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 70 +SrCO3 added: 7.0000e-004 +Log Sigma pi: -8.3090e+000 +XAragonite: 9.9678e-001 +XStrontianite: 3.2187e-003 +XCa: 9.3554e-001 +XSr: 6.4459e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 71 +SrCO3 added: 7.1000e-004 +Log Sigma pi: -8.3086e+000 +XAragonite: 9.9673e-001 +XStrontianite: 3.2694e-003 +XCa: 9.3464e-001 +XSr: 6.5356e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 72 +SrCO3 added: 7.2000e-004 +Log Sigma pi: -8.3082e+000 +XAragonite: 9.9668e-001 +XStrontianite: 3.3202e-003 +XCa: 9.3375e-001 +XSr: 6.6253e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 73 +SrCO3 added: 7.3000e-004 +Log Sigma pi: -8.3078e+000 +XAragonite: 9.9663e-001 +XStrontianite: 3.3712e-003 +XCa: 9.3285e-001 +XSr: 6.7148e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 74 +SrCO3 added: 7.4000e-004 +Log Sigma pi: -8.3074e+000 +XAragonite: 9.9658e-001 +XStrontianite: 3.4223e-003 +XCa: 9.3196e-001 +XSr: 6.8044e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 75 +SrCO3 added: 7.5000e-004 +Log Sigma pi: -8.3071e+000 +XAragonite: 9.9653e-001 +XStrontianite: 3.4736e-003 +XCa: 9.3106e-001 +XSr: 6.8938e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 76 +SrCO3 added: 7.6000e-004 +Log Sigma pi: -8.3067e+000 +XAragonite: 9.9647e-001 +XStrontianite: 3.5250e-003 +XCa: 9.3017e-001 +XSr: 6.9832e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 77 +SrCO3 added: 7.7000e-004 +Log Sigma pi: 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+XSr: 7.6070e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 84 +SrCO3 added: 8.4000e-004 +Log Sigma pi: -8.3036e+000 +XAragonite: 9.9606e-001 +XStrontianite: 3.9420e-003 +XCa: 9.2304e-001 +XSr: 7.6959e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 85 +SrCO3 added: 8.5000e-004 +Log Sigma pi: -8.3032e+000 +XAragonite: 9.9601e-001 +XStrontianite: 3.9948e-003 +XCa: 9.2215e-001 +XSr: 7.7847e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 86 +SrCO3 added: 8.6000e-004 +Log Sigma pi: -8.3028e+000 +XAragonite: 9.9595e-001 +XStrontianite: 4.0478e-003 +XCa: 9.2127e-001 +XSr: 7.8734e-002 +Misc 1: 4.8032e-003 +Misc 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+----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 90 +SrCO3 added: 9.0000e-004 +Log Sigma pi: -8.3012e+000 +XAragonite: 9.9574e-001 +XStrontianite: 4.2613e-003 +XCa: 9.1772e-001 +XSr: 8.2276e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 91 +SrCO3 added: 9.1000e-004 +Log Sigma pi: -8.3008e+000 +XAragonite: 9.9568e-001 +XStrontianite: 4.3151e-003 +XCa: 9.1684e-001 +XSr: 8.3160e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 92 +SrCO3 added: 9.2000e-004 +Log Sigma pi: -8.3004e+000 +XAragonite: 9.9563e-001 +XStrontianite: 4.3690e-003 +XCa: 9.1596e-001 +XSr: 8.4043e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 93 +SrCO3 added: 9.3000e-004 +Log Sigma pi: -8.3001e+000 +XAragonite: 9.9558e-001 +XStrontianite: 4.4231e-003 +XCa: 9.1507e-001 +XSr: 8.4926e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 94 +SrCO3 added: 9.4000e-004 +Log Sigma pi: -8.2997e+000 +XAragonite: 9.9552e-001 +XStrontianite: 4.4774e-003 +XCa: 9.1419e-001 +XSr: 8.5808e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 95 +SrCO3 added: 9.5000e-004 +Log Sigma pi: -8.2993e+000 +XAragonite: 9.9547e-001 +XStrontianite: 4.5319e-003 +XCa: 9.1331e-001 +XSr: 8.6689e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 96 +SrCO3 added: 9.6000e-004 +Log Sigma pi: -8.2989e+000 +XAragonite: 9.9541e-001 +XStrontianite: 4.5865e-003 +XCa: 9.1243e-001 +XSr: 8.7570e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 97 +SrCO3 added: 9.7000e-004 +Log Sigma pi: -8.2985e+000 +XAragonite: 9.9536e-001 +XStrontianite: 4.6412e-003 +XCa: 9.1155e-001 +XSr: 8.8449e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 98 +SrCO3 added: 9.8000e-004 +Log Sigma pi: -8.2981e+000 +XAragonite: 9.9530e-001 +XStrontianite: 4.6962e-003 +XCa: 9.1067e-001 +XSr: 8.9329e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 99 +SrCO3 added: 9.9000e-004 +Log Sigma pi: -8.2977e+000 +XAragonite: 9.9525e-001 +XStrontianite: 4.7513e-003 +XCa: 9.0979e-001 +XSr: 9.0207e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 100 +SrCO3 added: 1.0000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 9.9426e-001 +XStrontianite: 5.7398e-003 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 101 +SrCO3 added: 1.0100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 9.7912e-001 +XStrontianite: 2.0883e-002 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 102 +SrCO3 added: 1.0200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 9.6443e-001 +XStrontianite: 3.5571e-002 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 103 +SrCO3 added: 1.0300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 9.5017e-001 +XStrontianite: 4.9826e-002 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 104 +SrCO3 added: 1.0400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 9.3633e-001 +XStrontianite: 6.3665e-002 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 105 +SrCO3 added: 1.0500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 9.2289e-001 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9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 109 +SrCO3 added: 1.0900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 8.7278e-001 +XStrontianite: 1.2722e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 110 +SrCO3 added: 1.1000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 8.6109e-001 +XStrontianite: 1.3891e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 111 +SrCO3 added: 1.1100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 8.4970e-001 +XStrontianite: 1.5030e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 112 +SrCO3 added: 1.1200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 8.3862e-001 +XStrontianite: 1.6138e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 113 +SrCO3 added: 1.1300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 8.2782e-001 +XStrontianite: 1.7218e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 114 +SrCO3 added: 1.1400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 8.1730e-001 +XStrontianite: 1.8270e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 115 +SrCO3 added: 1.1500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 8.0704e-001 +XStrontianite: 1.9296e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 116 +SrCO3 added: 1.1600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 7.9703e-001 +XStrontianite: 2.0297e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 117 +SrCO3 added: 1.1700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 7.8727e-001 +XStrontianite: 2.1273e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 118 +SrCO3 added: 1.1800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 7.7775e-001 +XStrontianite: 2.2225e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 119 +SrCO3 added: 1.1900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 7.6845e-001 +XStrontianite: 2.3155e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 120 +SrCO3 added: 1.2000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 7.5937e-001 +XStrontianite: 2.4063e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 121 +SrCO3 added: 1.2100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 7.5051e-001 +XStrontianite: 2.4949e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 122 +SrCO3 added: 1.2200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 7.4185e-001 +XStrontianite: 2.5815e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 123 +SrCO3 added: 1.2300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 7.3338e-001 +XStrontianite: 2.6662e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 124 +SrCO3 added: 1.2400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 7.2511e-001 +XStrontianite: 2.7489e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 125 +SrCO3 added: 1.2500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 7.1702e-001 +XStrontianite: 2.8298e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 126 +SrCO3 added: 1.2600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 7.0911e-001 +XStrontianite: 2.9089e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 127 +SrCO3 added: 1.2700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 7.0138e-001 +XStrontianite: 2.9862e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 128 +SrCO3 added: 1.2800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 6.9381e-001 +XStrontianite: 3.0619e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 129 +SrCO3 added: 1.2900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 6.8640e-001 +XStrontianite: 3.1360e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 130 +SrCO3 added: 1.3000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 6.7915e-001 +XStrontianite: 3.2085e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 131 +SrCO3 added: 1.3100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 6.7205e-001 +XStrontianite: 3.2795e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 132 +SrCO3 added: 1.3200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 6.6510e-001 +XStrontianite: 3.3490e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 133 +SrCO3 added: 1.3300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 6.5829e-001 +XStrontianite: 3.4171e-001 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+----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 140 +SrCO3 added: 1.4000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 6.1426e-001 +XStrontianite: 3.8574e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 141 +SrCO3 added: 1.4100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 6.0844e-001 +XStrontianite: 3.9156e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 142 +SrCO3 added: 1.4200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 6.0274e-001 +XStrontianite: 3.9726e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 143 +SrCO3 added: 1.4300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 5.9714e-001 +XStrontianite: 4.0286e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 144 +SrCO3 added: 1.4400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 5.9164e-001 +XStrontianite: 4.0836e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 145 +SrCO3 added: 1.4500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 5.8625e-001 +XStrontianite: 4.1375e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 146 +SrCO3 added: 1.4600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 5.8095e-001 +XStrontianite: 4.1905e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 147 +SrCO3 added: 1.4700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 5.7575e-001 +XStrontianite: 4.2425e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 148 +SrCO3 added: 1.4800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 5.7064e-001 +XStrontianite: 4.2936e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step 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Sigma pi: -8.2974e+000 +XAragonite: 5.5107e-001 +XStrontianite: 4.4893e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 153 +SrCO3 added: 1.5300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 5.4639e-001 +XStrontianite: 4.5361e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 154 +SrCO3 added: 1.5400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 5.4178e-001 +XStrontianite: 4.5822e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 155 +SrCO3 added: 1.5500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 5.3726e-001 +XStrontianite: 4.6274e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 156 +SrCO3 added: 1.5600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 5.3280e-001 +XStrontianite: 4.6720e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 157 +SrCO3 added: 1.5700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 5.2842e-001 +XStrontianite: 4.7158e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 158 +SrCO3 added: 1.5800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 5.2412e-001 +XStrontianite: 4.7588e-001 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1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 162 +SrCO3 added: 1.6200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 5.0756e-001 +XStrontianite: 4.9244e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 163 +SrCO3 added: 1.6300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 5.0359e-001 +XStrontianite: 4.9641e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 164 +SrCO3 added: 1.6400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 4.9967e-001 +XStrontianite: 5.0033e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 165 +SrCO3 added: 1.6500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 4.9582e-001 +XStrontianite: 5.0418e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 166 +SrCO3 added: 1.6600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 4.9202e-001 +XStrontianite: 5.0798e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 167 +SrCO3 added: 1.6700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 4.8829e-001 +XStrontianite: 5.1171e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 168 +SrCO3 added: 1.6800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 4.8461e-001 +XStrontianite: 5.1539e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 169 +SrCO3 added: 1.6900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 4.8098e-001 +XStrontianite: 5.1902e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 170 +SrCO3 added: 1.7000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 4.7741e-001 +XStrontianite: 5.2259e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + 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number: 174 +SrCO3 added: 1.7400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 4.6364e-001 +XStrontianite: 5.3636e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 175 +SrCO3 added: 1.7500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 4.6032e-001 +XStrontianite: 5.3968e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 176 +SrCO3 added: 1.7600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 4.5704e-001 +XStrontianite: 5.4296e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 177 +SrCO3 added: 1.7700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 4.5382e-001 +XStrontianite: 5.4618e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 178 +SrCO3 added: 1.7800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 4.5064e-001 +XStrontianite: 5.4936e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 179 +SrCO3 added: 1.7900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 4.4750e-001 +XStrontianite: 5.5250e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 180 +SrCO3 added: 1.8000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 4.4441e-001 +XStrontianite: 5.5559e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 181 +SrCO3 added: 1.8100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 4.4136e-001 +XStrontianite: 5.5864e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 182 +SrCO3 added: 1.8200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 4.3835e-001 +XStrontianite: 5.6165e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 183 +SrCO3 added: 1.8300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 4.3538e-001 +XStrontianite: 5.6462e-001 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1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 187 +SrCO3 added: 1.8700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 4.2389e-001 +XStrontianite: 5.7611e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 188 +SrCO3 added: 1.8800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 4.2112e-001 +XStrontianite: 5.7888e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 189 +SrCO3 added: 1.8900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 4.1838e-001 +XStrontianite: 5.8162e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 190 +SrCO3 added: 1.9000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 4.1567e-001 +XStrontianite: 5.8433e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 191 +SrCO3 added: 1.9100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 4.1300e-001 +XStrontianite: 5.8700e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 192 +SrCO3 added: 1.9200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 4.1037e-001 +XStrontianite: 5.8963e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 193 +SrCO3 added: 1.9300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 4.0776e-001 +XStrontianite: 5.9224e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 194 +SrCO3 added: 1.9400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 4.0519e-001 +XStrontianite: 5.9481e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 195 +SrCO3 added: 1.9500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 4.0265e-001 +XStrontianite: 5.9735e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 196 +SrCO3 added: 1.9600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 4.0015e-001 +XStrontianite: 5.9985e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 197 +SrCO3 added: 1.9700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.9767e-001 +XStrontianite: 6.0233e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 198 +SrCO3 added: 1.9800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.9523e-001 +XStrontianite: 6.0477e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 199 +SrCO3 added: 1.9900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.9281e-001 +XStrontianite: 6.0719e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 200 +SrCO3 added: 2.0000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.9043e-001 +XStrontianite: 6.0957e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 201 +SrCO3 added: 2.0100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.8807e-001 +XStrontianite: 6.1193e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 202 +SrCO3 added: 2.0200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.8574e-001 +XStrontianite: 6.1426e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 203 +SrCO3 added: 2.0300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.8344e-001 +XStrontianite: 6.1656e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 204 +SrCO3 added: 2.0400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.8117e-001 +XStrontianite: 6.1883e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 205 +SrCO3 added: 2.0500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.7892e-001 +XStrontianite: 6.2108e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 206 +SrCO3 added: 2.0600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.7670e-001 +XStrontianite: 6.2330e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 207 +SrCO3 added: 2.0700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.7451e-001 +XStrontianite: 6.2549e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 208 +SrCO3 added: 2.0800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.7234e-001 +XStrontianite: 6.2766e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 209 +SrCO3 added: 2.0900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.7019e-001 +XStrontianite: 6.2981e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 210 +SrCO3 added: 2.1000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.6807e-001 +XStrontianite: 6.3193e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 211 +SrCO3 added: 2.1100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.6598e-001 +XStrontianite: 6.3402e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 212 +SrCO3 added: 2.1200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.6391e-001 +XStrontianite: 6.3609e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 213 +SrCO3 added: 2.1300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.6186e-001 +XStrontianite: 6.3814e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 214 +SrCO3 added: 2.1400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.5983e-001 +XStrontianite: 6.4017e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 215 +SrCO3 added: 2.1500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.5783e-001 +XStrontianite: 6.4217e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 216 +SrCO3 added: 2.1600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.5585e-001 +XStrontianite: 6.4415e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 217 +SrCO3 added: 2.1700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.5389e-001 +XStrontianite: 6.4611e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 218 +SrCO3 added: 2.1800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.5195e-001 +XStrontianite: 6.4805e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 219 +SrCO3 added: 2.1900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.5004e-001 +XStrontianite: 6.4996e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 220 +SrCO3 added: 2.2000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.4814e-001 +XStrontianite: 6.5186e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 221 +SrCO3 added: 2.2100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.4627e-001 +XStrontianite: 6.5373e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 222 +SrCO3 added: 2.2200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.4441e-001 +XStrontianite: 6.5559e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 223 +SrCO3 added: 2.2300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.4258e-001 +XStrontianite: 6.5742e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 224 +SrCO3 added: 2.2400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.4076e-001 +XStrontianite: 6.5924e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 225 +SrCO3 added: 2.2500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.3896e-001 +XStrontianite: 6.6104e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 226 +SrCO3 added: 2.2600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.3718e-001 +XStrontianite: 6.6282e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 227 +SrCO3 added: 2.2700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.3543e-001 +XStrontianite: 6.6457e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 228 +SrCO3 added: 2.2800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.3368e-001 +XStrontianite: 6.6632e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 229 +SrCO3 added: 2.2900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.3196e-001 +XStrontianite: 6.6804e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 230 +SrCO3 added: 2.3000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.3026e-001 +XStrontianite: 6.6974e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 231 +SrCO3 added: 2.3100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.2857e-001 +XStrontianite: 6.7143e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 232 +SrCO3 added: 2.3200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.2690e-001 +XStrontianite: 6.7310e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 233 +SrCO3 added: 2.3300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.2524e-001 +XStrontianite: 6.7476e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 234 +SrCO3 added: 2.3400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.2361e-001 +XStrontianite: 6.7639e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 235 +SrCO3 added: 2.3500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.2199e-001 +XStrontianite: 6.7801e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 236 +SrCO3 added: 2.3600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.2038e-001 +XStrontianite: 6.7962e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 237 +SrCO3 added: 2.3700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.1879e-001 +XStrontianite: 6.8121e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 238 +SrCO3 added: 2.3800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.1722e-001 +XStrontianite: 6.8278e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 239 +SrCO3 added: 2.3900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.1566e-001 +XStrontianite: 6.8434e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 240 +SrCO3 added: 2.4000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.1412e-001 +XStrontianite: 6.8588e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 241 +SrCO3 added: 2.4100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.1259e-001 +XStrontianite: 6.8741e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 242 +SrCO3 added: 2.4200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.1108e-001 +XStrontianite: 6.8892e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 243 +SrCO3 added: 2.4300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.0958e-001 +XStrontianite: 6.9042e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 244 +SrCO3 added: 2.4400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.0810e-001 +XStrontianite: 6.9190e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 245 +SrCO3 added: 2.4500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.0663e-001 +XStrontianite: 6.9337e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 246 +SrCO3 added: 2.4600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.0517e-001 +XStrontianite: 6.9483e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 247 +SrCO3 added: 2.4700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.0373e-001 +XStrontianite: 6.9627e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 248 +SrCO3 added: 2.4800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.0230e-001 +XStrontianite: 6.9770e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 249 +SrCO3 added: 2.4900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 3.0089e-001 +XStrontianite: 6.9911e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 250 +SrCO3 added: 2.5000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.9949e-001 +XStrontianite: 7.0051e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 251 +SrCO3 added: 2.5100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.9810e-001 +XStrontianite: 7.0190e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 252 +SrCO3 added: 2.5200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.9672e-001 +XStrontianite: 7.0328e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 253 +SrCO3 added: 2.5300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.9536e-001 +XStrontianite: 7.0464e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 254 +SrCO3 added: 2.5400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.9401e-001 +XStrontianite: 7.0599e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 255 +SrCO3 added: 2.5500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.9267e-001 +XStrontianite: 7.0733e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 256 +SrCO3 added: 2.5600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.9134e-001 +XStrontianite: 7.0866e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 257 +SrCO3 added: 2.5700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.9003e-001 +XStrontianite: 7.0997e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 258 +SrCO3 added: 2.5800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.8873e-001 +XStrontianite: 7.1127e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 259 +SrCO3 added: 2.5900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.8743e-001 +XStrontianite: 7.1257e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 260 +SrCO3 added: 2.6000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.8615e-001 +XStrontianite: 7.1385e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 261 +SrCO3 added: 2.6100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.8489e-001 +XStrontianite: 7.1511e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 262 +SrCO3 added: 2.6200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.8363e-001 +XStrontianite: 7.1637e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 263 +SrCO3 added: 2.6300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.8238e-001 +XStrontianite: 7.1762e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 264 +SrCO3 added: 2.6400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.8115e-001 +XStrontianite: 7.1885e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 265 +SrCO3 added: 2.6500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.7992e-001 +XStrontianite: 7.2008e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 266 +SrCO3 added: 2.6600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.7871e-001 +XStrontianite: 7.2129e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 267 +SrCO3 added: 2.6700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.7751e-001 +XStrontianite: 7.2249e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 268 +SrCO3 added: 2.6800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.7632e-001 +XStrontianite: 7.2368e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 269 +SrCO3 added: 2.6900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.7513e-001 +XStrontianite: 7.2487e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 270 +SrCO3 added: 2.7000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.7396e-001 +XStrontianite: 7.2604e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 271 +SrCO3 added: 2.7100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.7280e-001 +XStrontianite: 7.2720e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 272 +SrCO3 added: 2.7200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.7165e-001 +XStrontianite: 7.2835e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 273 +SrCO3 added: 2.7300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.7050e-001 +XStrontianite: 7.2950e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 274 +SrCO3 added: 2.7400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.6937e-001 +XStrontianite: 7.3063e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 275 +SrCO3 added: 2.7500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.6824e-001 +XStrontianite: 7.3176e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 276 +SrCO3 added: 2.7600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.6713e-001 +XStrontianite: 7.3287e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 277 +SrCO3 added: 2.7700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.6602e-001 +XStrontianite: 7.3398e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 278 +SrCO3 added: 2.7800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.6493e-001 +XStrontianite: 7.3507e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 279 +SrCO3 added: 2.7900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.6384e-001 +XStrontianite: 7.3616e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 280 +SrCO3 added: 2.8000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.6276e-001 +XStrontianite: 7.3724e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 281 +SrCO3 added: 2.8100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.6169e-001 +XStrontianite: 7.3831e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 282 +SrCO3 added: 2.8200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.6063e-001 +XStrontianite: 7.3937e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 283 +SrCO3 added: 2.8300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.5958e-001 +XStrontianite: 7.4042e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 284 +SrCO3 added: 2.8400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.5854e-001 +XStrontianite: 7.4146e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 285 +SrCO3 added: 2.8500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.5750e-001 +XStrontianite: 7.4250e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 286 +SrCO3 added: 2.8600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.5647e-001 +XStrontianite: 7.4353e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 287 +SrCO3 added: 2.8700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.5545e-001 +XStrontianite: 7.4455e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 288 +SrCO3 added: 2.8800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.5444e-001 +XStrontianite: 7.4556e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 289 +SrCO3 added: 2.8900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.5344e-001 +XStrontianite: 7.4656e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 290 +SrCO3 added: 2.9000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.5244e-001 +XStrontianite: 7.4756e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 291 +SrCO3 added: 2.9100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.5146e-001 +XStrontianite: 7.4854e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 292 +SrCO3 added: 2.9200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.5048e-001 +XStrontianite: 7.4952e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 293 +SrCO3 added: 2.9300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.4951e-001 +XStrontianite: 7.5049e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 294 +SrCO3 added: 2.9400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.4854e-001 +XStrontianite: 7.5146e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 295 +SrCO3 added: 2.9500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.4758e-001 +XStrontianite: 7.5242e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 296 +SrCO3 added: 2.9600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.4663e-001 +XStrontianite: 7.5337e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 297 +SrCO3 added: 2.9700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.4569e-001 +XStrontianite: 7.5431e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 298 +SrCO3 added: 2.9800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.4476e-001 +XStrontianite: 7.5524e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 299 +SrCO3 added: 2.9900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.4383e-001 +XStrontianite: 7.5617e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 300 +SrCO3 added: 3.0000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.4291e-001 +XStrontianite: 7.5709e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 301 +SrCO3 added: 3.0100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.4199e-001 +XStrontianite: 7.5801e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 302 +SrCO3 added: 3.0200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.4108e-001 +XStrontianite: 7.5892e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 303 +SrCO3 added: 3.0300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.4018e-001 +XStrontianite: 7.5982e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 304 +SrCO3 added: 3.0400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.3929e-001 +XStrontianite: 7.6071e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 305 +SrCO3 added: 3.0500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.3840e-001 +XStrontianite: 7.6160e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 306 +SrCO3 added: 3.0600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.3752e-001 +XStrontianite: 7.6248e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 307 +SrCO3 added: 3.0700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.3665e-001 +XStrontianite: 7.6335e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 308 +SrCO3 added: 3.0800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.3578e-001 +XStrontianite: 7.6422e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 309 +SrCO3 added: 3.0900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.3492e-001 +XStrontianite: 7.6508e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 310 +SrCO3 added: 3.1000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.3406e-001 +XStrontianite: 7.6594e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 311 +SrCO3 added: 3.1100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.3321e-001 +XStrontianite: 7.6679e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 312 +SrCO3 added: 3.1200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.3237e-001 +XStrontianite: 7.6763e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 313 +SrCO3 added: 3.1300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.3153e-001 +XStrontianite: 7.6847e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 314 +SrCO3 added: 3.1400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.3070e-001 +XStrontianite: 7.6930e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 315 +SrCO3 added: 3.1500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.2988e-001 +XStrontianite: 7.7012e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 316 +SrCO3 added: 3.1600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.2906e-001 +XStrontianite: 7.7094e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 317 +SrCO3 added: 3.1700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.2824e-001 +XStrontianite: 7.7176e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 318 +SrCO3 added: 3.1800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.2744e-001 +XStrontianite: 7.7256e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 319 +SrCO3 added: 3.1900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.2664e-001 +XStrontianite: 7.7336e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 320 +SrCO3 added: 3.2000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.2584e-001 +XStrontianite: 7.7416e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 321 +SrCO3 added: 3.2100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.2505e-001 +XStrontianite: 7.7495e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 322 +SrCO3 added: 3.2200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.2426e-001 +XStrontianite: 7.7574e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 323 +SrCO3 added: 3.2300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.2348e-001 +XStrontianite: 7.7652e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 324 +SrCO3 added: 3.2400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.2271e-001 +XStrontianite: 7.7729e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 325 +SrCO3 added: 3.2500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.2194e-001 +XStrontianite: 7.7806e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 326 +SrCO3 added: 3.2600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.2118e-001 +XStrontianite: 7.7882e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 327 +SrCO3 added: 3.2700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.2042e-001 +XStrontianite: 7.7958e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 328 +SrCO3 added: 3.2800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.1967e-001 +XStrontianite: 7.8033e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 329 +SrCO3 added: 3.2900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.1892e-001 +XStrontianite: 7.8108e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 330 +SrCO3 added: 3.3000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.1817e-001 +XStrontianite: 7.8183e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 331 +SrCO3 added: 3.3100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.1744e-001 +XStrontianite: 7.8256e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 332 +SrCO3 added: 3.3200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.1670e-001 +XStrontianite: 7.8330e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 333 +SrCO3 added: 3.3300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.1598e-001 +XStrontianite: 7.8402e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 334 +SrCO3 added: 3.3400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.1525e-001 +XStrontianite: 7.8475e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 335 +SrCO3 added: 3.3500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.1453e-001 +XStrontianite: 7.8547e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 336 +SrCO3 added: 3.3600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.1382e-001 +XStrontianite: 7.8618e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 337 +SrCO3 added: 3.3700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.1311e-001 +XStrontianite: 7.8689e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 338 +SrCO3 added: 3.3800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.1241e-001 +XStrontianite: 7.8759e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 339 +SrCO3 added: 3.3900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.1171e-001 +XStrontianite: 7.8829e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 340 +SrCO3 added: 3.4000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.1101e-001 +XStrontianite: 7.8899e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 341 +SrCO3 added: 3.4100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.1032e-001 +XStrontianite: 7.8968e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 342 +SrCO3 added: 3.4200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.0964e-001 +XStrontianite: 7.9036e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 343 +SrCO3 added: 3.4300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.0896e-001 +XStrontianite: 7.9104e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 344 +SrCO3 added: 3.4400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.0828e-001 +XStrontianite: 7.9172e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 345 +SrCO3 added: 3.4500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.0761e-001 +XStrontianite: 7.9239e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 346 +SrCO3 added: 3.4600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.0694e-001 +XStrontianite: 7.9306e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 347 +SrCO3 added: 3.4700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.0627e-001 +XStrontianite: 7.9373e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 348 +SrCO3 added: 3.4800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.0561e-001 +XStrontianite: 7.9439e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 349 +SrCO3 added: 3.4900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.0496e-001 +XStrontianite: 7.9504e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 350 +SrCO3 added: 3.5000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.0431e-001 +XStrontianite: 7.9569e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 351 +SrCO3 added: 3.5100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.0366e-001 +XStrontianite: 7.9634e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 352 +SrCO3 added: 3.5200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.0302e-001 +XStrontianite: 7.9698e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 353 +SrCO3 added: 3.5300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.0238e-001 +XStrontianite: 7.9762e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 354 +SrCO3 added: 3.5400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.0174e-001 +XStrontianite: 7.9826e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 355 +SrCO3 added: 3.5500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.0111e-001 +XStrontianite: 7.9889e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 356 +SrCO3 added: 3.5600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 2.0048e-001 +XStrontianite: 7.9952e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 357 +SrCO3 added: 3.5700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.9986e-001 +XStrontianite: 8.0014e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 358 +SrCO3 added: 3.5800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.9924e-001 +XStrontianite: 8.0076e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 359 +SrCO3 added: 3.5900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.9863e-001 +XStrontianite: 8.0137e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 360 +SrCO3 added: 3.6000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.9801e-001 +XStrontianite: 8.0199e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 361 +SrCO3 added: 3.6100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.9741e-001 +XStrontianite: 8.0259e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 362 +SrCO3 added: 3.6200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.9680e-001 +XStrontianite: 8.0320e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 363 +SrCO3 added: 3.6300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.9620e-001 +XStrontianite: 8.0380e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 364 +SrCO3 added: 3.6400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.9560e-001 +XStrontianite: 8.0440e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 365 +SrCO3 added: 3.6500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.9501e-001 +XStrontianite: 8.0499e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 366 +SrCO3 added: 3.6600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.9442e-001 +XStrontianite: 8.0558e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 367 +SrCO3 added: 3.6700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.9384e-001 +XStrontianite: 8.0616e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 368 +SrCO3 added: 3.6800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.9325e-001 +XStrontianite: 8.0675e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 369 +SrCO3 added: 3.6900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.9267e-001 +XStrontianite: 8.0733e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 370 +SrCO3 added: 3.7000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.9210e-001 +XStrontianite: 8.0790e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 371 +SrCO3 added: 3.7100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.9153e-001 +XStrontianite: 8.0847e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 372 +SrCO3 added: 3.7200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.9096e-001 +XStrontianite: 8.0904e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 373 +SrCO3 added: 3.7300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.9039e-001 +XStrontianite: 8.0961e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 374 +SrCO3 added: 3.7400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.8983e-001 +XStrontianite: 8.1017e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 375 +SrCO3 added: 3.7500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.8927e-001 +XStrontianite: 8.1073e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 376 +SrCO3 added: 3.7600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.8871e-001 +XStrontianite: 8.1129e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 377 +SrCO3 added: 3.7700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.8816e-001 +XStrontianite: 8.1184e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 378 +SrCO3 added: 3.7800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.8761e-001 +XStrontianite: 8.1239e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 379 +SrCO3 added: 3.7900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.8707e-001 +XStrontianite: 8.1293e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 380 +SrCO3 added: 3.8000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.8652e-001 +XStrontianite: 8.1348e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 381 +SrCO3 added: 3.8100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.8598e-001 +XStrontianite: 8.1402e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 382 +SrCO3 added: 3.8200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.8545e-001 +XStrontianite: 8.1455e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 383 +SrCO3 added: 3.8300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.8491e-001 +XStrontianite: 8.1509e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 384 +SrCO3 added: 3.8400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.8438e-001 +XStrontianite: 8.1562e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 385 +SrCO3 added: 3.8500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.8386e-001 +XStrontianite: 8.1614e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 386 +SrCO3 added: 3.8600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.8333e-001 +XStrontianite: 8.1667e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 387 +SrCO3 added: 3.8700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.8281e-001 +XStrontianite: 8.1719e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 388 +SrCO3 added: 3.8800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.8229e-001 +XStrontianite: 8.1771e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 389 +SrCO3 added: 3.8900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.8178e-001 +XStrontianite: 8.1822e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 390 +SrCO3 added: 3.9000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.8126e-001 +XStrontianite: 8.1874e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 391 +SrCO3 added: 3.9100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.8076e-001 +XStrontianite: 8.1924e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 392 +SrCO3 added: 3.9200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.8025e-001 +XStrontianite: 8.1975e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 393 +SrCO3 added: 3.9300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.7974e-001 +XStrontianite: 8.2026e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 394 +SrCO3 added: 3.9400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.7924e-001 +XStrontianite: 8.2076e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 395 +SrCO3 added: 3.9500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.7874e-001 +XStrontianite: 8.2126e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 396 +SrCO3 added: 3.9600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.7825e-001 +XStrontianite: 8.2175e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 397 +SrCO3 added: 3.9700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.7776e-001 +XStrontianite: 8.2224e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 398 +SrCO3 added: 3.9800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.7727e-001 +XStrontianite: 8.2273e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 399 +SrCO3 added: 3.9900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.7678e-001 +XStrontianite: 8.2322e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 400 +SrCO3 added: 4.0000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.7629e-001 +XStrontianite: 8.2371e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 401 +SrCO3 added: 4.0100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.7581e-001 +XStrontianite: 8.2419e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 402 +SrCO3 added: 4.0200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.7533e-001 +XStrontianite: 8.2467e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 403 +SrCO3 added: 4.0300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.7486e-001 +XStrontianite: 8.2514e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 404 +SrCO3 added: 4.0400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.7438e-001 +XStrontianite: 8.2562e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 405 +SrCO3 added: 4.0500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.7391e-001 +XStrontianite: 8.2609e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 406 +SrCO3 added: 4.0600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.7344e-001 +XStrontianite: 8.2656e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 407 +SrCO3 added: 4.0700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.7297e-001 +XStrontianite: 8.2703e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 408 +SrCO3 added: 4.0800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.7251e-001 +XStrontianite: 8.2749e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 409 +SrCO3 added: 4.0900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.7205e-001 +XStrontianite: 8.2795e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 410 +SrCO3 added: 4.1000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.7159e-001 +XStrontianite: 8.2841e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 411 +SrCO3 added: 4.1100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.7113e-001 +XStrontianite: 8.2887e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 412 +SrCO3 added: 4.1200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.7068e-001 +XStrontianite: 8.2932e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 413 +SrCO3 added: 4.1300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.7023e-001 +XStrontianite: 8.2977e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 414 +SrCO3 added: 4.1400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.6978e-001 +XStrontianite: 8.3022e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 415 +SrCO3 added: 4.1500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.6933e-001 +XStrontianite: 8.3067e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 416 +SrCO3 added: 4.1600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.6888e-001 +XStrontianite: 8.3112e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 417 +SrCO3 added: 4.1700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.6844e-001 +XStrontianite: 8.3156e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 418 +SrCO3 added: 4.1800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.6800e-001 +XStrontianite: 8.3200e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 419 +SrCO3 added: 4.1900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.6756e-001 +XStrontianite: 8.3244e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 420 +SrCO3 added: 4.2000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.6713e-001 +XStrontianite: 8.3287e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 421 +SrCO3 added: 4.2100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.6669e-001 +XStrontianite: 8.3331e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 422 +SrCO3 added: 4.2200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.6626e-001 +XStrontianite: 8.3374e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 423 +SrCO3 added: 4.2300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.6583e-001 +XStrontianite: 8.3417e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 424 +SrCO3 added: 4.2400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.6541e-001 +XStrontianite: 8.3459e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 425 +SrCO3 added: 4.2500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.6498e-001 +XStrontianite: 8.3502e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 426 +SrCO3 added: 4.2600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.6456e-001 +XStrontianite: 8.3544e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 427 +SrCO3 added: 4.2700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.6414e-001 +XStrontianite: 8.3586e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 428 +SrCO3 added: 4.2800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.6372e-001 +XStrontianite: 8.3628e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 429 +SrCO3 added: 4.2900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.6331e-001 +XStrontianite: 8.3669e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 430 +SrCO3 added: 4.3000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.6289e-001 +XStrontianite: 8.3711e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 431 +SrCO3 added: 4.3100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.6248e-001 +XStrontianite: 8.3752e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 432 +SrCO3 added: 4.3200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.6207e-001 +XStrontianite: 8.3793e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 433 +SrCO3 added: 4.3300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.6166e-001 +XStrontianite: 8.3834e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 434 +SrCO3 added: 4.3400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.6126e-001 +XStrontianite: 8.3874e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 435 +SrCO3 added: 4.3500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.6086e-001 +XStrontianite: 8.3914e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 436 +SrCO3 added: 4.3600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.6045e-001 +XStrontianite: 8.3955e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 437 +SrCO3 added: 4.3700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.6005e-001 +XStrontianite: 8.3995e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 438 +SrCO3 added: 4.3800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.5966e-001 +XStrontianite: 8.4034e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 439 +SrCO3 added: 4.3900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.5926e-001 +XStrontianite: 8.4074e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 440 +SrCO3 added: 4.4000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.5887e-001 +XStrontianite: 8.4113e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 441 +SrCO3 added: 4.4100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.5848e-001 +XStrontianite: 8.4152e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 442 +SrCO3 added: 4.4200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.5809e-001 +XStrontianite: 8.4191e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 443 +SrCO3 added: 4.4300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.5770e-001 +XStrontianite: 8.4230e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 444 +SrCO3 added: 4.4400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.5731e-001 +XStrontianite: 8.4269e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 445 +SrCO3 added: 4.4500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.5693e-001 +XStrontianite: 8.4307e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 446 +SrCO3 added: 4.4600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.5655e-001 +XStrontianite: 8.4345e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 447 +SrCO3 added: 4.4700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.5617e-001 +XStrontianite: 8.4383e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 448 +SrCO3 added: 4.4800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.5579e-001 +XStrontianite: 8.4421e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 449 +SrCO3 added: 4.4900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.5541e-001 +XStrontianite: 8.4459e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 450 +SrCO3 added: 4.5000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.5504e-001 +XStrontianite: 8.4496e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 451 +SrCO3 added: 4.5100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.5466e-001 +XStrontianite: 8.4534e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 452 +SrCO3 added: 4.5200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.5429e-001 +XStrontianite: 8.4571e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 453 +SrCO3 added: 4.5300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.5392e-001 +XStrontianite: 8.4608e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 454 +SrCO3 added: 4.5400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.5355e-001 +XStrontianite: 8.4645e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 455 +SrCO3 added: 4.5500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.5319e-001 +XStrontianite: 8.4681e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 456 +SrCO3 added: 4.5600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.5282e-001 +XStrontianite: 8.4718e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 457 +SrCO3 added: 4.5700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.5246e-001 +XStrontianite: 8.4754e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 458 +SrCO3 added: 4.5800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.5210e-001 +XStrontianite: 8.4790e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 459 +SrCO3 added: 4.5900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.5174e-001 +XStrontianite: 8.4826e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 460 +SrCO3 added: 4.6000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.5139e-001 +XStrontianite: 8.4861e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 461 +SrCO3 added: 4.6100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.5103e-001 +XStrontianite: 8.4897e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 462 +SrCO3 added: 4.6200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.5068e-001 +XStrontianite: 8.4932e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 463 +SrCO3 added: 4.6300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.5032e-001 +XStrontianite: 8.4968e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 464 +SrCO3 added: 4.6400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.4997e-001 +XStrontianite: 8.5003e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 465 +SrCO3 added: 4.6500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.4962e-001 +XStrontianite: 8.5038e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 466 +SrCO3 added: 4.6600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.4928e-001 +XStrontianite: 8.5072e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 467 +SrCO3 added: 4.6700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.4893e-001 +XStrontianite: 8.5107e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 468 +SrCO3 added: 4.6800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.4859e-001 +XStrontianite: 8.5141e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 469 +SrCO3 added: 4.6900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.4824e-001 +XStrontianite: 8.5176e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 470 +SrCO3 added: 4.7000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.4790e-001 +XStrontianite: 8.5210e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 471 +SrCO3 added: 4.7100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.4756e-001 +XStrontianite: 8.5244e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 472 +SrCO3 added: 4.7200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.4723e-001 +XStrontianite: 8.5277e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 473 +SrCO3 added: 4.7300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.4689e-001 +XStrontianite: 8.5311e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 474 +SrCO3 added: 4.7400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.4655e-001 +XStrontianite: 8.5345e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 475 +SrCO3 added: 4.7500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.4622e-001 +XStrontianite: 8.5378e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 476 +SrCO3 added: 4.7600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.4589e-001 +XStrontianite: 8.5411e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 477 +SrCO3 added: 4.7700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.4556e-001 +XStrontianite: 8.5444e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 478 +SrCO3 added: 4.7800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.4523e-001 +XStrontianite: 8.5477e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 479 +SrCO3 added: 4.7900e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.4490e-001 +XStrontianite: 8.5510e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 480 +SrCO3 added: 4.8000e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.4458e-001 +XStrontianite: 8.5542e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 481 +SrCO3 added: 4.8100e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.4425e-001 +XStrontianite: 8.5575e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 482 +SrCO3 added: 4.8200e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.4393e-001 +XStrontianite: 8.5607e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 483 +SrCO3 added: 4.8300e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.4361e-001 +XStrontianite: 8.5639e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 484 +SrCO3 added: 4.8400e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.4329e-001 +XStrontianite: 8.5671e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 485 +SrCO3 added: 4.8500e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.4297e-001 +XStrontianite: 8.5703e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 486 +SrCO3 added: 4.8600e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.4265e-001 +XStrontianite: 8.5735e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 487 +SrCO3 added: 4.8700e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.4234e-001 +XStrontianite: 8.5766e-001 +XCa: 9.0897e-001 +XSr: 9.1032e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 488 +SrCO3 added: 4.8800e-003 +Log Sigma pi: -8.2974e+000 +XAragonite: 1.4212e-001 +XStrontianite: 8.5788e-001 +XCa: 9.0896e-001 +XSr: 9.1043e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 489 +SrCO3 added: 4.8900e-003 +Log Sigma pi: -8.2975e+000 +XAragonite: 1.4208e-001 +XStrontianite: 8.5792e-001 +XCa: 9.0892e-001 +XSr: 9.1075e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 490 +SrCO3 added: 4.9000e-003 +Log Sigma pi: -8.2977e+000 +XAragonite: 1.4204e-001 +XStrontianite: 8.5796e-001 +XCa: 9.0889e-001 +XSr: 9.1107e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 491 +SrCO3 added: 4.9100e-003 +Log Sigma pi: -8.2978e+000 +XAragonite: 1.4200e-001 +XStrontianite: 8.5800e-001 +XCa: 9.0886e-001 +XSr: 9.1139e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 492 +SrCO3 added: 4.9200e-003 +Log Sigma pi: -8.2979e+000 +XAragonite: 1.4195e-001 +XStrontianite: 8.5805e-001 +XCa: 9.0883e-001 +XSr: 9.1171e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 493 +SrCO3 added: 4.9300e-003 +Log Sigma pi: -8.2980e+000 +XAragonite: 1.4191e-001 +XStrontianite: 8.5809e-001 +XCa: 9.0880e-001 +XSr: 9.1202e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 494 +SrCO3 added: 4.9400e-003 +Log Sigma pi: -8.2982e+000 +XAragonite: 1.4187e-001 +XStrontianite: 8.5813e-001 +XCa: 9.0877e-001 +XSr: 9.1234e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 495 +SrCO3 added: 4.9500e-003 +Log Sigma pi: -8.2983e+000 +XAragonite: 1.4183e-001 +XStrontianite: 8.5817e-001 +XCa: 9.0873e-001 +XSr: 9.1266e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 496 +SrCO3 added: 4.9600e-003 +Log Sigma pi: -8.2984e+000 +XAragonite: 1.4179e-001 +XStrontianite: 8.5821e-001 +XCa: 9.0870e-001 +XSr: 9.1298e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 497 +SrCO3 added: 4.9700e-003 +Log Sigma pi: -8.2986e+000 +XAragonite: 1.4174e-001 +XStrontianite: 8.5826e-001 +XCa: 9.0867e-001 +XSr: 9.1330e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 498 +SrCO3 added: 4.9800e-003 +Log Sigma pi: -8.2987e+000 +XAragonite: 1.4170e-001 +XStrontianite: 8.5830e-001 +XCa: 9.0864e-001 +XSr: 9.1361e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 499 +SrCO3 added: 4.9900e-003 +Log Sigma pi: -8.2988e+000 +XAragonite: 1.4166e-001 +XStrontianite: 8.5834e-001 +XCa: 9.0861e-001 +XSr: 9.1393e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 4 +Reaction step number: 500 +SrCO3 added: 5.0000e-003 +Log Sigma pi: -8.2989e+000 +XAragonite: 1.4162e-001 +XStrontianite: 8.5838e-001 +XCa: 9.0858e-001 +XSr: 9.1425e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + + USE solution 1 + USE solid_solution 1 + REACTION 1 + SrCO3 1.0 + .1 in 20 steps + END +----------------------------------User print----------------------------------- + +Simulation number: 5 +Reaction step number: 1 +SrCO3 added: 5.0000e-003 +Log Sigma pi: -8.2989e+000 +XAragonite: 1.4162e-001 +XStrontianite: 8.5838e-001 +XCa: 9.0858e-001 +XSr: 9.1425e-002 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 5 +Reaction step number: 2 +SrCO3 added: 1.0000e-002 +Log Sigma pi: -8.3554e+000 +XAragonite: 1.2447e-001 +XStrontianite: 8.7553e-001 +XCa: 8.9362e-001 +XSr: 1.0638e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 5 +Reaction step number: 3 +SrCO3 added: 1.5000e-002 +Log Sigma pi: -8.4009e+000 +XAragonite: 1.1217e-001 +XStrontianite: 8.8783e-001 +XCa: 8.8002e-001 +XSr: 1.1998e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 5 +Reaction step number: 4 +SrCO3 added: 2.0000e-002 +Log Sigma pi: -8.4394e+000 +XAragonite: 1.0269e-001 +XStrontianite: 8.9731e-001 +XCa: 8.6737e-001 +XSr: 1.3263e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 5 +Reaction step number: 5 +SrCO3 added: 2.5000e-002 +Log Sigma pi: -8.4726e+000 +XAragonite: 9.5063e-002 +XStrontianite: 9.0494e-001 +XCa: 8.5547e-001 +XSr: 1.4453e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 5 +Reaction step number: 6 +SrCO3 added: 3.0000e-002 +Log Sigma pi: -8.5020e+000 +XAragonite: 8.8733e-002 +XStrontianite: 9.1127e-001 +XCa: 8.4417e-001 +XSr: 1.5583e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 5 +Reaction step number: 7 +SrCO3 added: 3.5000e-002 +Log Sigma pi: -8.5282e+000 +XAragonite: 8.3362e-002 +XStrontianite: 9.1664e-001 +XCa: 8.3338e-001 +XSr: 1.6662e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 5 +Reaction step number: 8 +SrCO3 added: 4.0000e-002 +Log Sigma pi: -8.5520e+000 +XAragonite: 7.8729e-002 +XStrontianite: 9.2127e-001 +XCa: 8.2306e-001 +XSr: 1.7694e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 5 +Reaction step number: 9 +SrCO3 added: 4.5000e-002 +Log Sigma pi: -8.5736e+000 +XAragonite: 7.4675e-002 +XStrontianite: 9.2532e-001 +XCa: 8.1313e-001 +XSr: 1.8687e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 5 +Reaction step number: 10 +SrCO3 added: 5.0000e-002 +Log Sigma pi: -8.5934e+000 +XAragonite: 7.1091e-002 +XStrontianite: 9.2891e-001 +XCa: 8.0358e-001 +XSr: 1.9642e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 5 +Reaction step number: 11 +SrCO3 added: 5.5000e-002 +Log Sigma pi: -8.6117e+000 +XAragonite: 6.7891e-002 +XStrontianite: 9.3211e-001 +XCa: 7.9435e-001 +XSr: 2.0565e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 5 +Reaction step number: 12 +SrCO3 added: 6.0000e-002 +Log Sigma pi: -8.6288e+000 +XAragonite: 6.5012e-002 +XStrontianite: 9.3499e-001 +XCa: 7.8543e-001 +XSr: 2.1457e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 5 +Reaction step number: 13 +SrCO3 added: 6.5000e-002 +Log Sigma pi: -8.6446e+000 +XAragonite: 6.2405e-002 +XStrontianite: 9.3760e-001 +XCa: 7.7679e-001 +XSr: 2.2321e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 5 +Reaction step number: 14 +SrCO3 added: 7.0000e-002 +Log Sigma pi: -8.6594e+000 +XAragonite: 6.0029e-002 +XStrontianite: 9.3997e-001 +XCa: 7.6842e-001 +XSr: 2.3158e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 5 +Reaction step number: 15 +SrCO3 added: 7.5000e-002 +Log Sigma pi: -8.6734e+000 +XAragonite: 5.7853e-002 +XStrontianite: 9.4215e-001 +XCa: 7.6029e-001 +XSr: 2.3971e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 5 +Reaction step number: 16 +SrCO3 added: 8.0000e-002 +Log Sigma pi: -8.6865e+000 +XAragonite: 5.5851e-002 +XStrontianite: 9.4415e-001 +XCa: 7.5239e-001 +XSr: 2.4761e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 5 +Reaction step number: 17 +SrCO3 added: 8.5000e-002 +Log Sigma pi: -8.6989e+000 +XAragonite: 5.4001e-002 +XStrontianite: 9.4600e-001 +XCa: 7.4471e-001 +XSr: 2.5529e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 5 +Reaction step number: 18 +SrCO3 added: 9.0000e-002 +Log Sigma pi: -8.7106e+000 +XAragonite: 5.2285e-002 +XStrontianite: 9.4771e-001 +XCa: 7.3723e-001 +XSr: 2.6277e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 5 +Reaction step number: 19 +SrCO3 added: 9.5000e-002 +Log Sigma pi: -8.7217e+000 +XAragonite: 5.0689e-002 +XStrontianite: 9.4931e-001 +XCa: 7.2995e-001 +XSr: 2.7005e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 5 +Reaction step number: 20 +SrCO3 added: 1.0000e-001 +Log Sigma pi: -8.7323e+000 +XAragonite: 4.9199e-002 +XStrontianite: 9.5080e-001 +XCa: 7.2285e-001 +XSr: 2.7715e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + + USE solution 1 + USE solid_solution 1 + REACTION 1 + SrCO3 1.0 + 10.0 in 100 steps + END +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 1 +SrCO3 added: 1.0000e-001 +Log Sigma pi: -8.7323e+000 +XAragonite: 4.9199e-002 +XStrontianite: 9.5080e-001 +XCa: 7.2285e-001 +XSr: 2.7715e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 2 +SrCO3 added: 2.0000e-001 +Log Sigma pi: -8.8736e+000 +XAragonite: 3.1644e-002 +XStrontianite: 9.6836e-001 +XCa: 6.0934e-001 +XSr: 3.9066e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 3 +SrCO3 added: 3.0000e-001 +Log Sigma pi: -8.9506e+000 +XAragonite: 2.3703e-002 +XStrontianite: 9.7630e-001 +XCa: 5.3013e-001 +XSr: 4.6987e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 4 +SrCO3 added: 4.0000e-001 +Log Sigma pi: -9.0006e+000 +XAragonite: 1.9069e-002 +XStrontianite: 9.8093e-001 +XCa: 4.7057e-001 +XSr: 5.2943e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 5 +SrCO3 added: 5.0000e-001 +Log Sigma pi: -9.0363e+000 +XAragonite: 1.6001e-002 +XStrontianite: 9.8400e-001 +XCa: 4.2376e-001 +XSr: 5.7624e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 6 +SrCO3 added: 6.0000e-001 +Log Sigma pi: -9.0633e+000 +XAragonite: 1.3808e-002 +XStrontianite: 9.8619e-001 +XCa: 3.8581e-001 +XSr: 6.1419e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 7 +SrCO3 added: 7.0000e-001 +Log Sigma pi: -9.0844e+000 +XAragonite: 1.2157e-002 +XStrontianite: 9.8784e-001 +XCa: 3.5434e-001 +XSr: 6.4566e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 8 +SrCO3 added: 8.0000e-001 +Log Sigma pi: -9.1015e+000 +XAragonite: 1.0867e-002 +XStrontianite: 9.8913e-001 +XCa: 3.2777e-001 +XSr: 6.7223e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 9 +SrCO3 added: 9.0000e-001 +Log Sigma pi: -9.1156e+000 +XAragonite: 9.8291e-003 +XStrontianite: 9.9017e-001 +XCa: 3.0500e-001 +XSr: 6.9500e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 10 +SrCO3 added: 1 +Log Sigma pi: -9.1275e+000 +XAragonite: 8.9753e-003 +XStrontianite: 9.9102e-001 +XCa: 2.8526e-001 +XSr: 7.1474e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 11 +SrCO3 added: 1.1000e+000 +Log Sigma pi: -9.1377e+000 +XAragonite: 8.2601e-003 +XStrontianite: 9.9174e-001 +XCa: 2.6796e-001 +XSr: 7.3204e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 12 +SrCO3 added: 1.2000e+000 +Log Sigma pi: -9.1465e+000 +XAragonite: 7.6520e-003 +XStrontianite: 9.9235e-001 +XCa: 2.5268e-001 +XSr: 7.4732e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 13 +SrCO3 added: 1.3000e+000 +Log Sigma pi: -9.1542e+000 +XAragonite: 7.1283e-003 +XStrontianite: 9.9287e-001 +XCa: 2.3907e-001 +XSr: 7.6093e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 14 +SrCO3 added: 1.4000e+000 +Log Sigma pi: -9.1610e+000 +XAragonite: 6.6725e-003 +XStrontianite: 9.9333e-001 +XCa: 2.2688e-001 +XSr: 7.7312e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 15 +SrCO3 added: 1.5000e+000 +Log Sigma pi: -9.1670e+000 +XAragonite: 6.2720e-003 +XStrontianite: 9.9373e-001 +XCa: 2.1588e-001 +XSr: 7.8412e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 16 +SrCO3 added: 1.6000e+000 +Log Sigma pi: -9.1724e+000 +XAragonite: 5.9173e-003 +XStrontianite: 9.9408e-001 +XCa: 2.0591e-001 +XSr: 7.9409e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 17 +SrCO3 added: 1.7000e+000 +Log Sigma pi: -9.1772e+000 +XAragonite: 5.6010e-003 +XStrontianite: 9.9440e-001 +XCa: 1.9683e-001 +XSr: 8.0317e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 18 +SrCO3 added: 1.8000e+000 +Log Sigma pi: -9.1816e+000 +XAragonite: 5.3170e-003 +XStrontianite: 9.9468e-001 +XCa: 1.8852e-001 +XSr: 8.1148e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 19 +SrCO3 added: 1.9000e+000 +Log Sigma pi: -9.1856e+000 +XAragonite: 5.0606e-003 +XStrontianite: 9.9494e-001 +XCa: 1.8089e-001 +XSr: 8.1911e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 20 +SrCO3 added: 2 +Log Sigma pi: -9.1892e+000 +XAragonite: 4.8280e-003 +XStrontianite: 9.9517e-001 +XCa: 1.7386e-001 +XSr: 8.2614e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 21 +SrCO3 added: 2.1000e+000 +Log Sigma pi: -9.1926e+000 +XAragonite: 4.6159e-003 +XStrontianite: 9.9538e-001 +XCa: 1.6736e-001 +XSr: 8.3264e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 22 +SrCO3 added: 2.2000e+000 +Log Sigma pi: -9.1957e+000 +XAragonite: 4.4218e-003 +XStrontianite: 9.9558e-001 +XCa: 1.6133e-001 +XSr: 8.3867e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 23 +SrCO3 added: 2.3000e+000 +Log Sigma pi: -9.1985e+000 +XAragonite: 4.2435e-003 +XStrontianite: 9.9576e-001 +XCa: 1.5573e-001 +XSr: 8.4427e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 24 +SrCO3 added: 2.4000e+000 +Log Sigma pi: -9.2012e+000 +XAragonite: 4.0790e-003 +XStrontianite: 9.9592e-001 +XCa: 1.5050e-001 +XSr: 8.4950e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 25 +SrCO3 added: 2.5000e+000 +Log Sigma pi: -9.2036e+000 +XAragonite: 3.9269e-003 +XStrontianite: 9.9607e-001 +XCa: 1.4561e-001 +XSr: 8.5439e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 26 +SrCO3 added: 2.6000e+000 +Log Sigma pi: -9.2059e+000 +XAragonite: 3.7858e-003 +XStrontianite: 9.9621e-001 +XCa: 1.4103e-001 +XSr: 8.5897e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 27 +SrCO3 added: 2.7000e+000 +Log Sigma pi: -9.2080e+000 +XAragonite: 3.6545e-003 +XStrontianite: 9.9635e-001 +XCa: 1.3674e-001 +XSr: 8.6326e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 28 +SrCO3 added: 2.8000e+000 +Log Sigma pi: -9.2100e+000 +XAragonite: 3.5320e-003 +XStrontianite: 9.9647e-001 +XCa: 1.3269e-001 +XSr: 8.6731e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 29 +SrCO3 added: 2.9000e+000 +Log Sigma pi: -9.2119e+000 +XAragonite: 3.4175e-003 +XStrontianite: 9.9658e-001 +XCa: 1.2889e-001 +XSr: 8.7111e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 30 +SrCO3 added: 3 +Log Sigma pi: -9.2137e+000 +XAragonite: 3.3103e-003 +XStrontianite: 9.9669e-001 +XCa: 1.2529e-001 +XSr: 8.7471e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 31 +SrCO3 added: 3.1000e+000 +Log Sigma pi: -9.2153e+000 +XAragonite: 3.2096e-003 +XStrontianite: 9.9679e-001 +XCa: 1.2189e-001 +XSr: 8.7811e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 32 +SrCO3 added: 3.2000e+000 +Log Sigma pi: -9.2169e+000 +XAragonite: 3.1148e-003 +XStrontianite: 9.9689e-001 +XCa: 1.1867e-001 +XSr: 8.8133e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 33 +SrCO3 added: 3.3000e+000 +Log Sigma pi: -9.2184e+000 +XAragonite: 3.0255e-003 +XStrontianite: 9.9697e-001 +XCa: 1.1562e-001 +XSr: 8.8438e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 34 +SrCO3 added: 3.4000e+000 +Log Sigma pi: -9.2198e+000 +XAragonite: 2.9412e-003 +XStrontianite: 9.9706e-001 +XCa: 1.1272e-001 +XSr: 8.8728e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 35 +SrCO3 added: 3.5000e+000 +Log Sigma pi: -9.2211e+000 +XAragonite: 2.8615e-003 +XStrontianite: 9.9714e-001 +XCa: 1.0996e-001 +XSr: 8.9004e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 36 +SrCO3 added: 3.6000e+000 +Log Sigma pi: -9.2223e+000 +XAragonite: 2.7860e-003 +XStrontianite: 9.9721e-001 +XCa: 1.0734e-001 +XSr: 8.9266e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 37 +SrCO3 added: 3.7000e+000 +Log Sigma pi: -9.2235e+000 +XAragonite: 2.7144e-003 +XStrontianite: 9.9729e-001 +XCa: 1.0483e-001 +XSr: 8.9517e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 38 +SrCO3 added: 3.8000e+000 +Log Sigma pi: -9.2247e+000 +XAragonite: 2.6464e-003 +XStrontianite: 9.9735e-001 +XCa: 1.0245e-001 +XSr: 8.9755e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 39 +SrCO3 added: 3.9000e+000 +Log Sigma pi: -9.2258e+000 +XAragonite: 2.5817e-003 +XStrontianite: 9.9742e-001 +XCa: 1.0016e-001 +XSr: 8.9984e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 40 +SrCO3 added: 4 +Log Sigma pi: -9.2268e+000 +XAragonite: 2.5201e-003 +XStrontianite: 9.9748e-001 +XCa: 9.7983e-002 +XSr: 9.0202e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 41 +SrCO3 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9.9784e-001 +XCa: 8.5023e-002 +XSr: 9.1498e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 48 +SrCO3 added: 4.8000e+000 +Log Sigma pi: -9.2336e+000 +XAragonite: 2.1164e-003 +XStrontianite: 9.9788e-001 +XCa: 8.3447e-002 +XSr: 9.1655e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 49 +SrCO3 added: 4.9000e+000 +Log Sigma pi: -9.2344e+000 +XAragonite: 2.0748e-003 +XStrontianite: 9.9793e-001 +XCa: 8.1929e-002 +XSr: 9.1807e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 50 +SrCO3 added: 5 +Log Sigma pi: -9.2350e+000 +XAragonite: 2.0349e-003 +XStrontianite: 9.9797e-001 +XCa: 8.0464e-002 +XSr: 9.1954e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 51 +SrCO3 added: 5.1000e+000 +Log Sigma pi: -9.2357e+000 +XAragonite: 1.9965e-003 +XStrontianite: 9.9800e-001 +XCa: 7.9051e-002 +XSr: 9.2095e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 52 +SrCO3 added: 5.2000e+000 +Log Sigma pi: -9.2363e+000 +XAragonite: 1.9595e-003 +XStrontianite: 9.9804e-001 +XCa: 7.7687e-002 +XSr: 9.2231e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 53 +SrCO3 added: 5.3000e+000 +Log Sigma pi: -9.2369e+000 +XAragonite: 1.9238e-003 +XStrontianite: 9.9808e-001 +XCa: 7.6370e-002 +XSr: 9.2363e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 54 +SrCO3 added: 5.4000e+000 +Log Sigma pi: -9.2375e+000 +XAragonite: 1.8895e-003 +XStrontianite: 9.9811e-001 +XCa: 7.5096e-002 +XSr: 9.2490e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 55 +SrCO3 added: 5.5000e+000 +Log Sigma pi: -9.2381e+000 +XAragonite: 1.8563e-003 +XStrontianite: 9.9814e-001 +XCa: 7.3864e-002 +XSr: 9.2614e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 56 +SrCO3 added: 5.6000e+000 +Log Sigma pi: -9.2387e+000 +XAragonite: 1.8243e-003 +XStrontianite: 9.9818e-001 +XCa: 7.2672e-002 +XSr: 9.2733e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 57 +SrCO3 added: 5.7000e+000 +Log Sigma pi: -9.2392e+000 +XAragonite: 1.7934e-003 +XStrontianite: 9.9821e-001 +XCa: 7.1518e-002 +XSr: 9.2848e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 58 +SrCO3 added: 5.8000e+000 +Log Sigma pi: -9.2397e+000 +XAragonite: 1.7635e-003 +XStrontianite: 9.9824e-001 +XCa: 7.0400e-002 +XSr: 9.2960e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 59 +SrCO3 added: 5.9000e+000 +Log Sigma pi: -9.2402e+000 +XAragonite: 1.7345e-003 +XStrontianite: 9.9827e-001 +XCa: 6.9317e-002 +XSr: 9.3068e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 60 +SrCO3 added: 6 +Log Sigma pi: -9.2407e+000 +XAragonite: 1.7066e-003 +XStrontianite: 9.9829e-001 +XCa: 6.8266e-002 +XSr: 9.3173e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 61 +SrCO3 added: 6.1000e+000 +Log Sigma pi: -9.2412e+000 +XAragonite: 1.6795e-003 +XStrontianite: 9.9832e-001 +XCa: 6.7247e-002 +XSr: 9.3275e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 62 +SrCO3 added: 6.2000e+000 +Log Sigma pi: -9.2416e+000 +XAragonite: 1.6532e-003 +XStrontianite: 9.9835e-001 +XCa: 6.6258e-002 +XSr: 9.3374e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 63 +SrCO3 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9.9851e-001 +XCa: 6.0073e-002 +XSr: 9.3993e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 70 +SrCO3 added: 7 +Log Sigma pi: -9.2448e+000 +XAragonite: 1.4695e-003 +XStrontianite: 9.9853e-001 +XCa: 5.9282e-002 +XSr: 9.4072e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 71 +SrCO3 added: 7.1000e+000 +Log Sigma pi: -9.2451e+000 +XAragonite: 1.4494e-003 +XStrontianite: 9.9855e-001 +XCa: 5.8512e-002 +XSr: 9.4149e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 72 +SrCO3 added: 7.2000e+000 +Log Sigma pi: -9.2455e+000 +XAragonite: 1.4298e-003 +XStrontianite: 9.9857e-001 +XCa: 5.7762e-002 +XSr: 9.4224e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 73 +SrCO3 added: 7.3000e+000 +Log Sigma pi: -9.2458e+000 +XAragonite: 1.4108e-003 +XStrontianite: 9.9859e-001 +XCa: 5.7031e-002 +XSr: 9.4297e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 74 +SrCO3 added: 7.4000e+000 +Log Sigma pi: -9.2461e+000 +XAragonite: 1.3922e-003 +XStrontianite: 9.9861e-001 +XCa: 5.6318e-002 +XSr: 9.4368e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 75 +SrCO3 added: 7.5000e+000 +Log Sigma pi: -9.2465e+000 +XAragonite: 1.3741e-003 +XStrontianite: 9.9863e-001 +XCa: 5.5623e-002 +XSr: 9.4438e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 76 +SrCO3 added: 7.6000e+000 +Log Sigma pi: -9.2468e+000 +XAragonite: 1.3565e-003 +XStrontianite: 9.9864e-001 +XCa: 5.4944e-002 +XSr: 9.4506e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 77 +SrCO3 added: 7.7000e+000 +Log Sigma pi: -9.2471e+000 +XAragonite: 1.3393e-003 +XStrontianite: 9.9866e-001 +XCa: 5.4282e-002 +XSr: 9.4572e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 78 +SrCO3 added: 7.8000e+000 +Log Sigma pi: -9.2474e+000 +XAragonite: 1.3226e-003 +XStrontianite: 9.9868e-001 +XCa: 5.3636e-002 +XSr: 9.4636e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 79 +SrCO3 added: 7.9000e+000 +Log Sigma pi: -9.2476e+000 +XAragonite: 1.3063e-003 +XStrontianite: 9.9869e-001 +XCa: 5.3005e-002 +XSr: 9.4699e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 80 +SrCO3 added: 8 +Log Sigma pi: -9.2479e+000 +XAragonite: 1.2903e-003 +XStrontianite: 9.9871e-001 +XCa: 5.2389e-002 +XSr: 9.4761e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 81 +SrCO3 added: 8.1000e+000 +Log Sigma pi: -9.2482e+000 +XAragonite: 1.2748e-003 +XStrontianite: 9.9873e-001 +XCa: 5.1787e-002 +XSr: 9.4821e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 82 +SrCO3 added: 8.2000e+000 +Log Sigma pi: -9.2485e+000 +XAragonite: 1.2596e-003 +XStrontianite: 9.9874e-001 +XCa: 5.1199e-002 +XSr: 9.4880e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 83 +SrCO3 added: 8.3000e+000 +Log Sigma pi: -9.2487e+000 +XAragonite: 1.2448e-003 +XStrontianite: 9.9876e-001 +XCa: 5.0623e-002 +XSr: 9.4938e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 84 +SrCO3 added: 8.4000e+000 +Log Sigma pi: -9.2490e+000 +XAragonite: 1.2303e-003 +XStrontianite: 9.9877e-001 +XCa: 5.0061e-002 +XSr: 9.4994e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 85 +SrCO3 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+----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 98 +SrCO3 added: 9.8000e+000 +Log Sigma pi: -9.2520e+000 +XAragonite: 1.0582e-003 +XStrontianite: 9.9894e-001 +XCa: 4.3324e-002 +XSr: 9.5668e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 99 +SrCO3 added: 9.9000e+000 +Log Sigma pi: -9.2522e+000 +XAragonite: 1.0477e-003 +XStrontianite: 9.9895e-001 +XCa: 4.2911e-002 +XSr: 9.5709e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +----------------------------------User print----------------------------------- + +Simulation number: 6 +Reaction step number: 100 +SrCO3 added: 10 +Log Sigma pi: -9.2524e+000 +XAragonite: 1.0374e-003 +XStrontianite: 9.9896e-001 +XCa: 4.2507e-002 +XSr: 9.5749e-001 +Misc 1: 4.8032e-003 +Misc 2: 8.5786e-001 + +------------------------------- +End of Run after 1.352 Seconds. +------------------------------- + diff --git a/phreeqc3-examples/examples_pc/ex10.sel b/phreeqc3-examples/examples_pc/ex10.sel new file mode 100644 index 00000000..6a891ddb --- /dev/null +++ b/phreeqc3-examples/examples_pc/ex10.sel @@ -0,0 +1,621 @@ + reaction lg_SigmaPi X_Arag X_Stront X_Ca_aq X_Sr_aq mol_Misc1 mol_Misc2 mol_Arag mol_Stront + 1.0000e-005 -8.3356e+000 9.9996e-001 4.1861e-005 9.9906e-001 9.4386e-004 1.0000e-010 1.0000e-010 6.5385e-006 2.7372e-010 + 2.0000e-005 -8.3352e+000 9.9992e-001 8.3830e-005 9.9811e-001 1.8871e-003 1.0000e-010 1.0000e-010 1.3075e-005 1.0962e-009 + 3.0000e-005 -8.3348e+000 9.9987e-001 1.2591e-004 9.9717e-001 2.8296e-003 1.0000e-010 1.0000e-010 1.9609e-005 2.4693e-009 + 4.0000e-005 -8.3345e+000 9.9983e-001 1.6809e-004 9.9623e-001 3.7714e-003 1.0000e-010 1.0000e-010 2.6142e-005 4.3950e-009 + 5.0000e-005 -8.3341e+000 9.9979e-001 2.1039e-004 9.9529e-001 4.7126e-003 1.0000e-010 1.0000e-010 3.2672e-005 6.8752e-009 + 6.0000e-005 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-9.2369e+000 1.9238e-003 9.9808e-001 7.6370e-002 9.2363e-001 1.0000e-010 1.0000e-010 1.0207e-002 5.2954e+000 + 5.4000e+000 -9.2375e+000 1.8895e-003 9.9811e-001 7.5096e-002 9.2490e-001 1.0000e-010 1.0000e-010 1.0214e-002 5.3954e+000 + 5.5000e+000 -9.2381e+000 1.8563e-003 9.9814e-001 7.3864e-002 9.2614e-001 1.0000e-010 1.0000e-010 1.0220e-002 5.4953e+000 + 5.6000e+000 -9.2387e+000 1.8243e-003 9.9818e-001 7.2672e-002 9.2733e-001 1.0000e-010 1.0000e-010 1.0226e-002 5.5953e+000 + 5.7000e+000 -9.2392e+000 1.7934e-003 9.9821e-001 7.1518e-002 9.2848e-001 1.0000e-010 1.0000e-010 1.0232e-002 5.6953e+000 + 5.8000e+000 -9.2397e+000 1.7635e-003 9.9824e-001 7.0400e-002 9.2960e-001 1.0000e-010 1.0000e-010 1.0238e-002 5.7953e+000 + 5.9000e+000 -9.2402e+000 1.7345e-003 9.9827e-001 6.9317e-002 9.3068e-001 1.0000e-010 1.0000e-010 1.0243e-002 5.8953e+000 + 6.0000e+000 -9.2407e+000 1.7066e-003 9.9829e-001 6.8266e-002 9.3173e-001 1.0000e-010 1.0000e-010 1.0249e-002 5.9953e+000 + 6.1000e+000 -9.2412e+000 1.6795e-003 9.9832e-001 6.7247e-002 9.3275e-001 1.0000e-010 1.0000e-010 1.0254e-002 6.0953e+000 + 6.2000e+000 -9.2416e+000 1.6532e-003 9.9835e-001 6.6258e-002 9.3374e-001 1.0000e-010 1.0000e-010 1.0259e-002 6.1953e+000 + 6.3000e+000 -9.2420e+000 1.6278e-003 9.9837e-001 6.5297e-002 9.3470e-001 1.0000e-010 1.0000e-010 1.0264e-002 6.2953e+000 + 6.4000e+000 -9.2425e+000 1.6031e-003 9.9840e-001 6.4364e-002 9.3564e-001 1.0000e-010 1.0000e-010 1.0269e-002 6.3953e+000 + 6.5000e+000 -9.2429e+000 1.5792e-003 9.9842e-001 6.3457e-002 9.3654e-001 1.0000e-010 1.0000e-010 1.0274e-002 6.4953e+000 + 6.6000e+000 -9.2433e+000 1.5560e-003 9.9844e-001 6.2576e-002 9.3742e-001 1.0000e-010 1.0000e-010 1.0278e-002 6.5953e+000 + 6.7000e+000 -9.2437e+000 1.5334e-003 9.9847e-001 6.1718e-002 9.3828e-001 1.0000e-010 1.0000e-010 1.0282e-002 6.6953e+000 + 6.8000e+000 -9.2441e+000 1.5115e-003 9.9849e-001 6.0884e-002 9.3912e-001 1.0000e-010 1.0000e-010 1.0287e-002 6.7953e+000 + 6.9000e+000 -9.2444e+000 1.4902e-003 9.9851e-001 6.0073e-002 9.3993e-001 1.0000e-010 1.0000e-010 1.0291e-002 6.8953e+000 + 7.0000e+000 -9.2448e+000 1.4695e-003 9.9853e-001 5.9282e-002 9.4072e-001 1.0000e-010 1.0000e-010 1.0295e-002 6.9953e+000 + 7.1000e+000 -9.2451e+000 1.4494e-003 9.9855e-001 5.8512e-002 9.4149e-001 1.0000e-010 1.0000e-010 1.0299e-002 7.0953e+000 + 7.2000e+000 -9.2455e+000 1.4298e-003 9.9857e-001 5.7762e-002 9.4224e-001 1.0000e-010 1.0000e-010 1.0303e-002 7.1953e+000 + 7.3000e+000 -9.2458e+000 1.4108e-003 9.9859e-001 5.7031e-002 9.4297e-001 1.0000e-010 1.0000e-010 1.0306e-002 7.2953e+000 + 7.4000e+000 -9.2461e+000 1.3922e-003 9.9861e-001 5.6318e-002 9.4368e-001 1.0000e-010 1.0000e-010 1.0310e-002 7.3953e+000 + 7.5000e+000 -9.2465e+000 1.3741e-003 9.9863e-001 5.5623e-002 9.4438e-001 1.0000e-010 1.0000e-010 1.0314e-002 7.4953e+000 + 7.6000e+000 -9.2468e+000 1.3565e-003 9.9864e-001 5.4944e-002 9.4506e-001 1.0000e-010 1.0000e-010 1.0317e-002 7.5953e+000 + 7.7000e+000 -9.2471e+000 1.3393e-003 9.9866e-001 5.4282e-002 9.4572e-001 1.0000e-010 1.0000e-010 1.0320e-002 7.6953e+000 + 7.8000e+000 -9.2474e+000 1.3226e-003 9.9868e-001 5.3636e-002 9.4636e-001 1.0000e-010 1.0000e-010 1.0324e-002 7.7953e+000 + 7.9000e+000 -9.2476e+000 1.3063e-003 9.9869e-001 5.3005e-002 9.4699e-001 1.0000e-010 1.0000e-010 1.0327e-002 7.8953e+000 + 8.0000e+000 -9.2479e+000 1.2903e-003 9.9871e-001 5.2389e-002 9.4761e-001 1.0000e-010 1.0000e-010 1.0330e-002 7.9953e+000 + 8.1000e+000 -9.2482e+000 1.2748e-003 9.9873e-001 5.1787e-002 9.4821e-001 1.0000e-010 1.0000e-010 1.0333e-002 8.0953e+000 + 8.2000e+000 -9.2485e+000 1.2596e-003 9.9874e-001 5.1199e-002 9.4880e-001 1.0000e-010 1.0000e-010 1.0336e-002 8.1953e+000 + 8.3000e+000 -9.2487e+000 1.2448e-003 9.9876e-001 5.0623e-002 9.4938e-001 1.0000e-010 1.0000e-010 1.0339e-002 8.2953e+000 + 8.4000e+000 -9.2490e+000 1.2303e-003 9.9877e-001 5.0061e-002 9.4994e-001 1.0000e-010 1.0000e-010 1.0342e-002 8.3953e+000 + 8.5000e+000 -9.2492e+000 1.2162e-003 9.9878e-001 4.9511e-002 9.5049e-001 1.0000e-010 1.0000e-010 1.0345e-002 8.4953e+000 + 8.6000e+000 -9.2495e+000 1.2024e-003 9.9880e-001 4.8973e-002 9.5103e-001 1.0000e-010 1.0000e-010 1.0347e-002 8.5953e+000 + 8.7000e+000 -9.2497e+000 1.1889e-003 9.9881e-001 4.8447e-002 9.5155e-001 1.0000e-010 1.0000e-010 1.0350e-002 8.6953e+000 + 8.8000e+000 -9.2499e+000 1.1757e-003 9.9882e-001 4.7931e-002 9.5207e-001 1.0000e-010 1.0000e-010 1.0353e-002 8.7953e+000 + 8.9000e+000 -9.2502e+000 1.1628e-003 9.9884e-001 4.7427e-002 9.5257e-001 1.0000e-010 1.0000e-010 1.0355e-002 8.8953e+000 + 9.0000e+000 -9.2504e+000 1.1501e-003 9.9885e-001 4.6933e-002 9.5307e-001 1.0000e-010 1.0000e-010 1.0358e-002 8.9953e+000 + 9.1000e+000 -9.2506e+000 1.1378e-003 9.9886e-001 4.6449e-002 9.5355e-001 1.0000e-010 1.0000e-010 1.0360e-002 9.0953e+000 + 9.2000e+000 -9.2508e+000 1.1257e-003 9.9887e-001 4.5975e-002 9.5402e-001 1.0000e-010 1.0000e-010 1.0363e-002 9.1953e+000 + 9.3000e+000 -9.2510e+000 1.1138e-003 9.9889e-001 4.5511e-002 9.5449e-001 1.0000e-010 1.0000e-010 1.0365e-002 9.2953e+000 + 9.4000e+000 -9.2512e+000 1.1022e-003 9.9890e-001 4.5056e-002 9.5494e-001 1.0000e-010 1.0000e-010 1.0367e-002 9.3953e+000 + 9.5000e+000 -9.2514e+000 1.0909e-003 9.9891e-001 4.4610e-002 9.5539e-001 1.0000e-010 1.0000e-010 1.0369e-002 9.4953e+000 + 9.6000e+000 -9.2516e+000 1.0797e-003 9.9892e-001 4.4173e-002 9.5583e-001 1.0000e-010 1.0000e-010 1.0372e-002 9.5953e+000 + 9.7000e+000 -9.2518e+000 1.0688e-003 9.9893e-001 4.3744e-002 9.5626e-001 1.0000e-010 1.0000e-010 1.0374e-002 9.6953e+000 + 9.8000e+000 -9.2520e+000 1.0582e-003 9.9894e-001 4.3324e-002 9.5668e-001 1.0000e-010 1.0000e-010 1.0376e-002 9.7953e+000 + 9.9000e+000 -9.2522e+000 1.0477e-003 9.9895e-001 4.2911e-002 9.5709e-001 1.0000e-010 1.0000e-010 1.0378e-002 9.8952e+000 + 1.0000e+001 -9.2524e+000 1.0374e-003 9.9896e-001 4.2507e-002 9.5749e-001 1.0000e-010 1.0000e-010 1.0380e-002 9.9952e+000 diff --git a/phreeqc3-examples/examples_pc/ex11.out b/phreeqc3-examples/examples_pc/ex11.out new file mode 100644 index 00000000..efb36a86 --- /dev/null +++ b/phreeqc3-examples/examples_pc/ex11.out @@ -0,0 +1,214 @@ + Input file: ..\examples\ex11 + Output file: ex11.out +Database file: ..\database\phreeqc.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Example 11.--Transport and cation exchange. + SOLUTION 0 CaCl2 + units mmol/kgw + temp 25.0 + pH 7.0 charge + pe 12.5 O2(g) -0.68 + Ca 0.6 + Cl 1.2 + SOLUTION 1-40 Initial solution for column + units mmol/kgw + temp 25.0 + pH 7.0 charge + pe 12.5 O2(g) -0.68 + Na 1.0 + K 0.2 + N(5) 1.2 + END +----- +TITLE +----- + + Example 11.--Transport and cation exchange. + +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 0. CaCl2 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 6.000e-004 6.000e-004 + Cl 1.200e-003 1.200e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.995 Charge balance + pe = 13.632 Equilibrium with O2(g) + Specific Conductance (uS/cm, 25 oC) = 155 + Density (g/cm3) = 0.99710 + Volume (L) = 1.00298 + Activity of water = 1.000 + Ionic strength = 1.800e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 6.950e-020 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 4.519e-018 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 4 + Total H = 1.110124e+002 + Total O = 5.550675e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 1.058e-007 1.012e-007 -6.976 -6.995 -0.019 0.00 + OH- 1.049e-007 1.000e-007 -6.979 -7.000 -0.021 -4.10 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 +Ca 6.000e-004 + Ca+2 6.000e-004 4.983e-004 -3.222 -3.302 -0.081 -18.10 + CaOH+ 8.569e-010 8.174e-010 -9.067 -9.088 -0.020 (0) +Cl 1.200e-003 + Cl- 1.200e-003 1.144e-003 -2.921 -2.941 -0.021 18.08 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.404 -44.404 0.000 28.61 +O(0) 5.351e-004 + O2 2.675e-004 2.676e-004 -3.573 -3.572 0.000 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + H2(g) -41.30 -44.40 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + O2(g) -0.68 -3.57 -2.89 O2 Pressure 0.2 atm, phi 1.000. + + +Initial solution 1. Initial solution for column + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + K 2.000e-004 2.000e-004 + N(5) 1.200e-003 1.200e-003 + Na 1.000e-003 1.000e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.997 Charge balance + pe = 13.630 Equilibrium with O2(g) + Specific Conductance (uS/cm, 25 oC) = 146 + Density (g/cm3) = 0.99711 + Volume (L) = 1.00301 + Activity of water = 1.000 + Ionic strength = 1.200e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = -9.247e-019 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -9.243e-017 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 3 + Total H = 1.110124e+002 + Total O = 5.551035e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 1.045e-007 1.007e-007 -6.981 -6.997 -0.016 0.00 + OH- 1.045e-007 1.005e-007 -6.981 -6.998 -0.017 -4.10 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.404 -44.404 0.000 28.61 +K 2.000e-004 + K+ 2.000e-004 1.923e-004 -3.699 -3.716 -0.017 9.01 +N(5) 1.200e-003 + NO3- 1.200e-003 1.154e-003 -2.921 -2.938 -0.017 29.53 +Na 1.000e-003 + Na+ 1.000e-003 9.621e-004 -3.000 -3.017 -0.017 -1.38 + NaOH 9.666e-021 9.668e-021 -20.015 -20.015 0.000 (0) +O(0) 5.351e-004 + O2 2.676e-004 2.676e-004 -3.573 -3.572 0.000 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + H2(g) -41.30 -44.40 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + O2(g) -0.68 -3.57 -2.89 O2 Pressure 0.2 atm, phi 1.000. + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + + EXCHANGE 1-40 + equilibrate 1 + X 0.0011 + COPY cell 1 101 + END +------------------------------------------------------- +Beginning of initial exchange-composition calculations. +------------------------------------------------------- + +Exchange 1. + +X 1.100e-003 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 5.507e-004 5.507e-004 5.006e-001 -0.017 + NaX 5.493e-004 5.493e-004 4.994e-001 -0.017 + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 3. +------------------------------------ + + ADVECTION + cells 40 + shifts 100 + punch_cells 40 + punch_frequency 1 + print_cells 40 + print_frequency 20 + PRINT + reset false +WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 40. +WARNING: Dispersivities were read for 1 cells. Last value is used till cell 40. +SSQD for Cl after 2 Pore Volumes: 7.985703293728e-005 (mmol/L)^2 +------------------------------- +End of Run after 6.718 Seconds. +------------------------------- + diff --git a/phreeqc3-examples/examples_pc/ex11adv.sel b/phreeqc3-examples/examples_pc/ex11adv.sel new file mode 100644 index 00000000..4f2f16f6 --- /dev/null +++ b/phreeqc3-examples/examples_pc/ex11adv.sel @@ -0,0 +1,101 @@ + step Na Cl K Ca Pore_vol + 1 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 3.7500e-002 + 2 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 6.2500e-002 + 3 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 8.7500e-002 + 4 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 1.1250e-001 + 5 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 1.3750e-001 + 6 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 1.6250e-001 + 7 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 1.8750e-001 + 8 1.0000e-003 0.0000e+000 2.0000e-004 0.0000e+000 2.1250e-001 + 9 1.0000e-003 0.0000e+000 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a/phreeqc3-examples/examples_pc/ex12.out b/phreeqc3-examples/examples_pc/ex12.out new file mode 100644 index 00000000..f2125598 --- /dev/null +++ b/phreeqc3-examples/examples_pc/ex12.out @@ -0,0 +1,58 @@ + Input file: ..\examples\ex12 + Output file: ex12.out +Database file: ..\database\phreeqc.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Example 12.--Advective and diffusive transport of heat and solutes. + Two different boundary conditions at column ends. + After diffusion temperature should equal Na-conc in mmol/l. + SOLUTION 0 24.0 mM KNO3 + units mol/kgw + temp 0 # Incoming solution 0C + pH 7.0 + pe 12.0 O2(g) -0.67 + K 24.e-3 + N(5) 24.e-3 + SOLUTION 1-60 0.001 mM KCl + units mol/kgw + temp 25 # Column is at 25C + pH 7.0 + pe 12.0 O2(g) -0.67 + K 1e-6 + Cl 1e-6 + EXCHANGE_SPECIES + Na+ + X- = NaX + log_k 0.0 + gamma 4.0 0.075 + H+ + X- = HX + log_k -99. + gamma 9.0 0.0 + K+ + X- = KX + log_k 0.0 + gamma 3.5 0.015 + EXCHANGE 1-60 + KX 0.048 + PRINT + reset false +WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 60. +WARNING: Dispersivities were read for 1 cells. Last value is used till cell 60. +------------------------------- +End of Run after 2.971 Seconds. +------------------------------- + diff --git a/phreeqc3-examples/examples_pc/ex12.sel b/phreeqc3-examples/examples_pc/ex12.sel new file mode 100644 index 00000000..390f190c --- /dev/null +++ b/phreeqc3-examples/examples_pc/ex12.sel @@ -0,0 +1,124 @@ + dist_x temp Na_mmol K_mmol Cl_mmol + -99 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001 + -99 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001 + -99 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001 + 0.166667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 + 0.499999 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 + 0.833333 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 0.000000000000e+000 + 1.16667 0.000000000000e+000 0.000000000000e+000 2.400000000000e+001 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1.625595590971e+001 6.371420572377e+000 + 18.8333 9.375124349924e+000 9.372456106620e+000 1.462754389061e+001 6.833351769762e+000 + 19.1666 1.081616435699e+001 1.081332243661e+001 1.318667756165e+001 7.201577340309e+000 + 19.5 1.189711477283e+001 1.189411416970e+001 1.210588582944e+001 7.457984760702e+000 + 19.8333 1.247718192302e+001 1.247408415259e+001 1.152591584704e+001 7.589581188880e+000 diff --git a/phreeqc3-examples/examples_pc/ex12a.out b/phreeqc3-examples/examples_pc/ex12a.out new file mode 100644 index 00000000..291af88a --- /dev/null +++ b/phreeqc3-examples/examples_pc/ex12a.out @@ -0,0 +1,171 @@ + Input file: ..\examples\ex12a + Output file: ex12a.out +Database file: ..\database\phreeqc.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Example 12a.--Advective and diffusive transport of heat and solutes. + Constant boundary condition at one end, closed at other. + The problem is designed so that temperature should equal Na-conc + (in mmol/kgw) after diffusion. Compares with analytical solution + for 20-cell and 60-cell models. + EXCHANGE_SPECIES + Na+ + X- = NaX + log_k 0.0 + gamma 4.0 0.075 + H+ + X- = HX + log_k -99. + gamma 9.0 0.0 + K+ + X- = KX + log_k 0.0 + gamma 3.5 0.015 + SOLUTION 0 Fixed temp 24C, and NaCl conc (first type boundary cond) at inlet + units mol/kgw + temp 24 + pH 7.0 + pe 12.0 O2(g) -0.67 + Na 24.e-3 + Cl 24.e-3 + SOLUTION 1-19 24.0 mM KNO3 + units mol/kgw + temp 0 # Incoming solution 0C + pH 7.0 + pe 12.0 O2(g) -0.67 + K 24.e-3 + N(5) 24.e-3 + EXCHANGE 1-19 + KX 0.048 + SOLUTION 20 Same as soln 0 in cell 20 at closed column end (second type boundary cond) + units mol/kgw + temp 24 + pH 7.0 + pe 12.0 O2(g) -0.67 + Na 24.e-3 + Cl 24.e-3 + EXCHANGE 20 + NaX 0.048 + PRINT + reset false + status false + COPY solution 20 58-60 # for 60-cell model + COPY exchange 20 58-60 # for 60-cell model + END + TRANSPORT # Diffuse 24C, NaCl solution from column ends + cells 20 + shifts 1 + flow_direction diffusion + boundary_conditions constant closed + lengths 1.0 + thermal_diffusion 3.0 # Heat is retarded equal to Na + dispersivities 0.0 # No dispersion + diffusion_coefficient 0.3e-9 # m^2/s + time_step 1.0e+10 # 317 years, 19 substeps will be used + SELECTED_OUTPUT +WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20. +WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. + file ex12a.sel + high_precision true + reset false + distance true + temperature true + USER_PUNCH + heading Na_mmol K_mmol Cl_mmol error_Cl error_Na + 10 PUNCH TOT("Na")*1000, TOT("K")*1000, TOT("Cl")*1000 + 20 x = DIST + 30 if (x > 8.5 OR SIM_TIME <= 0) THEN END + 40 IF (ABS(x MOD 0.5) > 1e-3) OR (TC <= 0) THEN END + 50 DATA 0.254829592, -0.284496736, 1.421413741, -1.453152027, 1.061405429, 0.3275911 + 60 READ a1, a2, a3, a4, a5, a6 + 70 REM calculate error in Cl + 80 z = x / (2*SQRT(3e-10 * SIM_TIME / 1.0)) + 90 GOSUB 2000 # erfc(z)... + 100 erfc_Cl = erfc + 110 REM calculate error in Na, 3 times retarded + 120 z = z * SQRT(3.0) + 130 GOSUB 2000 # erfc(z)... + 140 erfc_Na = erfc + 150 REM punch results + 160 error_Cl = 0.024 * erfc_Cl - TOT("Cl") + 170 error_Na = 0.024 * erfc_Na - TOT("Na") + 180 PUNCH error_Cl, error_Na + 190 REM store results + 200 j = x - 0.5 + 210 PUT(error_Cl, SIM_NO, j, 1) + 220 PUT(error_Na, SIM_NO, j, 2) + 500 END + 2000 REM calculate erfc... + 2050 b = 1 / (1 + a6 * z) + 2060 erfc = b * (a1 + b * (a2 + b * (a3 + b * (a4 + b * a5)))) * EXP(-(z * z)) + 2080 RETURN + END + SELECTED_OUTPUT + user_punch false + SOLUTION 1-57 24.0 mM KNO3 + units mol/kgw + temp 0 # Incoming solution 0C + pH 7.0 + pe 12.0 O2(g) -0.67 + K 24.e-3 + N(5) 24.e-3 + EXCHANGE 1-57 + KX 0.048 + END + TRANSPORT # no need to redefine parameters that don't change from 20 cell model + cells 60 + lengths 0.33333333333333333 + punch_cells 1-60 + SELECTED_OUTPUT +WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 60. +WARNING: No dispersivities were read; disp = 0 assumed. + user_punch true + END + SOLUTION # Initial solution calculation for pure water + PRINT + reset false # Initial solution calculation not printed + user_print true + SELECTED_OUTPUT + high_precision false # Controls precision for USER_PRINT too. + USER_PRINT + 10 PRINT " Error in Cl concentration Error in Na concentration" + 20 PRINT " ------------------------- -------------------------" + 30 PRINT " Distance 20-cell 60-cell 20-cell 60-cell" + 40 PRINT " " + 50 FOR j = 0 TO 8 + 60 PRINT j + 0.5, GET(2, j, 1), GET(4, j, 1), GET(2, j, 2), GET(4, j, 2) + 70 NEXT j + END +----------------------------------User print----------------------------------- + + Error in Cl concentration Error in Na concentration + ------------------------- ------------------------- + Distance 20-cell 60-cell 20-cell 60-cell + + 5.0000e-001 4.3817e-006 9.0009e-008 5.0683e-004 3.9986e-005 + 1.5000e+000 1.7304e-005 1.0407e-006 5.1271e-004 5.7063e-005 + 2.5000e+000 3.5613e-005 3.2028e-006 9.1860e-005 1.6175e-005 + 3.5000e+000 4.9599e-005 5.2170e-006 -3.6825e-005 -3.3665e-006 + 4.5000e+000 5.0063e-005 5.6393e-006 -1.9684e-005 -2.4769e-006 + 5.5000e+000 3.8208e-005 4.4560e-006 -4.0513e-006 -4.9123e-007 + 6.5000e+000 2.2627e-005 2.6979e-006 -4.8731e-007 -4.8141e-008 + 7.5000e+000 1.0547e-005 1.2626e-006 -3.9008e-008 -2.6645e-009 + 8.5000e+000 3.8231e-006 2.9867e-007 -2.2212e-009 -8.8983e-011 + +------------------------------- +End of Run after 2.401 Seconds. +------------------------------- + diff --git a/phreeqc3-examples/examples_pc/ex12a.sel b/phreeqc3-examples/examples_pc/ex12a.sel new file mode 100644 index 00000000..91fc13ca --- /dev/null +++ b/phreeqc3-examples/examples_pc/ex12a.sel @@ -0,0 +1,167 @@ + dist_x temp Na_mmol K_mmol Cl_mmol error_Cl error_Na + 0.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000 + 1.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 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2.399978859166e+001 1.302549940487e-001 + 13.1667 5.685276979853e-004 5.658869115669e-004 2.399943411280e+001 1.888677435751e-001 + 13.5 1.456485427866e-003 1.450352183380e-003 2.399854964740e+001 2.689553860812e-001 + 13.8333 3.570725867122e-003 3.557184499311e-003 2.399644281492e+001 3.761678784761e-001 + 14.1667 8.372605102191e-003 8.344221149602e-003 2.399165577806e+001 5.167533414725e-001 + 14.5 1.876649314861e-002 1.871009046794e-002 2.398128990847e+001 6.972776485195e-001 + 14.8333 4.018818934234e-002 4.008209924101e-002 2.395991789936e+001 9.242063091054e-001 + 15.1667 8.218523044497e-002 8.199665482203e-002 2.391800334337e+001 1.203349228726e+000 + 15.5 1.604251797020e-001 1.601089608817e-001 2.383989103684e+001 1.539188295216e+000 + 15.8333 2.987842293055e-001 2.982848391674e-001 2.370171515802e+001 1.934130436523e+000 + 16.1667 5.307560799548e-001 5.300144684538e-001 2.346998552818e+001 2.387751903536e+000 + 16.5 8.989923689458e-001 8.979578317650e-001 2.310204216431e+001 2.896119155482e+000 + 16.8333 1.451577886835e+000 1.450222207339e+000 2.254977778824e+001 3.451283515299e+000 + 17.1667 2.233968006579e+000 2.232295880160e+000 2.176770411505e+001 4.041046701767e+000 + 17.5 3.276605594066e+000 3.274654206808e+000 2.072534578822e+001 4.649079665424e+000 + 17.8333 4.580028376255e+000 4.577852592580e+000 1.942214740255e+001 5.255447192236e+000 + 18.1667 6.101260773083e+000 6.098908811257e+000 1.790109118429e+001 5.837547513114e+000 + 18.5 7.746551133352e+000 7.744044346443e+000 1.625595564983e+001 6.371424480901e+000 + 18.8333 9.375127722697e+000 9.372459479177e+000 1.462754051806e+001 6.833356874068e+000 + 19.1667 1.081617088116e+001 1.081332896011e+001 1.318667103815e+001 7.201583440728e+000 + 19.5 1.189712387179e+001 1.189412326746e+001 1.210587673167e+001 7.457991576082e+000 + 19.8333 1.247719247117e+001 1.247409469918e+001 1.152590530045e+001 7.589588377770e+000 + dist_x temp Na_mmol K_mmol Cl_mmol error_Cl error_Na + -99 25.000 0.0000e+000 0.0000e+000 0.0000e+000 diff --git a/phreeqc3-examples/examples_pc/ex13a.out b/phreeqc3-examples/examples_pc/ex13a.out new file mode 100644 index 00000000..d349e13c --- /dev/null +++ b/phreeqc3-examples/examples_pc/ex13a.out @@ -0,0 +1,336 @@ + Input file: ..\examples\ex13a + Output file: ex13a.out +Database file: ..\database\phreeqc.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Example 13A.--1 mmol/L NaCl/NO3 enters column with stagnant zones. + Implicit definition of first-order exchange model. + SOLUTION 0 # 1 mmol/L NaCl + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + Na 1.0 # Na has Retardation = 2 + Cl 1.0 # Cl has Retardation = 1, stagnant exchange + N(5) 1.0 # NO3 is conservative + END +----- +TITLE +----- + + Example 13A.--1 mmol/L NaCl/NO3 enters column with stagnant zones. + Implicit definition of first-order exchange model. + +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 0. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.000e-003 1.000e-003 + N(5) 1.000e-003 1.000e-003 + Na 1.000e-003 1.000e-003 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 13.622 Equilibrium with O2(g) + Specific Conductance (uS/cm, 25 oC) = 192 + Density (g/cm3) = 0.99712 + Volume (L) = 1.00302 + Activity of water = 1.000 + Ionic strength = 1.500e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.549e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -1.000e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -33.33 + Iterations = 3 + Total H = 1.110124e+002 + Total O = 5.550973e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.057e-007 1.012e-007 -6.976 -6.995 -0.019 -4.10 + H+ 1.042e-007 1.000e-007 -6.982 -7.000 -0.018 0.00 + H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07 +Cl 1.000e-003 + Cl- 1.000e-003 9.576e-004 -3.000 -3.019 -0.019 18.08 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61 +N(5) 1.000e-003 + NO3- 1.000e-003 9.572e-004 -3.000 -3.019 -0.019 29.54 +Na 1.000e-003 + Na+ 1.000e-003 9.580e-004 -3.000 -3.019 -0.019 -1.38 + NaOH 9.693e-021 9.696e-021 -20.014 -20.013 0.000 (0) +O(0) 5.110e-004 + O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + H2(g) -41.29 -44.39 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + Halite -7.61 -6.04 1.57 NaCl + O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000. + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + + SOLUTION 1-41 # Column with KNO3 + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + K 1.0 + N(5) 1.0 + EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX + K+ + X- = KX + log_k 0.0 + gamma 3.5 0.015 + EXCHANGE 1-41 + equilibrate 1 + X 1.e-3 + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + K 1.000e-003 1.000e-003 + N(5) 1.000e-003 1.000e-003 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 13.622 Equilibrium with O2(g) + Specific Conductance (uS/cm, 25 oC) = 141 + Density (g/cm3) = 0.99711 + Volume (L) = 1.00301 + Activity of water = 1.000 + Ionic strength = 1.000e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.450e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -1.450e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 3 + Total H = 1.110124e+002 + Total O = 5.550973e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.049e-007 1.012e-007 -6.979 -6.995 -0.016 -4.11 + H+ 1.035e-007 1.000e-007 -6.985 -7.000 -0.015 0.00 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61 +K 1.000e-003 + K+ 1.000e-003 9.649e-004 -3.000 -3.016 -0.016 9.01 +N(5) 1.000e-003 + NO3- 1.000e-003 9.647e-004 -3.000 -3.016 -0.016 29.53 +O(0) 5.111e-004 + O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + H2(g) -41.29 -44.39 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000. + + +------------------------------------------------------- +Beginning of initial exchange-composition calculations. +------------------------------------------------------- + +Exchange 1. + +X 1.000e-003 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 1.000e-003 1.000e-003 1.000e+000 -0.016 + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. +Using exchange 1. Exchange assemblage after simulation 2. + +-----------------------------Exchange composition------------------------------ + +X 1.000e-003 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 1.000e-003 1.000e-003 1.000e+000 -0.016 + NH4X 5.034e-063 5.034e-063 5.034e-060 -0.016 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + K 1.000e-003 1.000e-003 + N 1.000e-003 1.000e-003 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 13.622 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 141 + Density (g/cm3) = 0.99711 + Volume (L) = 1.00301 + Activity of water = 1.000 + Ionic strength = 1.000e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.450e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -1.450e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 + Total H = 1.110124e+002 + Total O = 5.550973e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.049e-007 1.012e-007 -6.979 -6.995 -0.016 -4.11 + H+ 1.035e-007 1.000e-007 -6.985 -7.000 -0.015 0.00 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61 +K 1.000e-003 + K+ 1.000e-003 9.649e-004 -3.000 -3.016 -0.016 9.01 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -62.898 -62.914 -0.016 17.96 + NH3 0.000e+000 0.000e+000 -65.158 -65.158 0.000 24.46 +N(0) 1.351e-019 + N2 6.757e-020 6.759e-020 -19.170 -19.170 0.000 29.29 +N(3) 2.120e-016 + NO2- 2.120e-016 2.045e-016 -15.674 -15.689 -0.016 24.97 +N(5) 1.000e-003 + NO3- 1.000e-003 9.647e-004 -3.000 -3.016 -0.016 29.53 +O(0) 5.111e-004 + O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + H2(g) -41.29 -44.39 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -15.99 -19.17 -3.18 N2 + NH3(g) -66.95 -65.16 1.80 NH3 + O2(g) -0.70 -3.59 -2.89 O2 + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 3. +------------------------------------ + + PRINT + reset false + status false + TRANSPORT + cells 20 + shifts 5 + flow_direction forward + time_step 3600 + boundary_conditions flux flux + diffusion_coefficient 0.0 + lengths 0.1 + dispersivities 0.015 + stagnant 1 6.8e-6 0.3 0.1 + END +WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20. +WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. + SOLUTION 0 # Original solution with KNO3 reenters + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + K 1.0 + N(5) 1.0 + END + SELECTED_OUTPUT + file ex13a.sel + reset false + solution + distance true + USER_PUNCH + headings Cl_mmol Na_mmol + 10 PUNCH TOT("Cl")*1000, TOT("Na")*1000 + TRANSPORT + shifts 10 + punch_cells 1-20 + punch_frequency 10 + USER_GRAPH 1 Example 13A + -headings Distance Na Cl + -chart_title "Dual Porosity, First-Order Exchange with Implicit Mixing Factors" + -axis_titles "Distance, in meters" "Millimoles per kilogram water" + -axis_scale x_axis 0 2 + -axis_scale y_axis 0 0.8 + -plot_concentration_vs x + -start + 10 GRAPH_X DIST + 20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000 + -end + END +------------------------------- +End of Run after 0.957 Seconds. +------------------------------- + diff --git a/phreeqc3-examples/examples_pc/ex13a.sel b/phreeqc3-examples/examples_pc/ex13a.sel new file mode 100644 index 00000000..09581374 --- /dev/null +++ b/phreeqc3-examples/examples_pc/ex13a.sel @@ -0,0 +1,67 @@ + soln dist_x Cl_mmol Na_mmol + 1 0.05 9.6495e-001 8.8504e-001 + 2 0.15 9.1812e-001 6.9360e-001 + 3 0.25 8.4451e-001 4.3288e-001 + 4 0.35 7.1652e-001 1.9734e-001 + 5 0.45 4.9952e-001 6.0705e-002 + 6 0.55 2.4048e-001 1.1785e-002 + 7 0.65 7.2812e-002 1.4039e-003 + 8 0.75 1.3132e-002 9.9324e-005 + 9 0.85 1.2882e-003 3.8318e-006 + 10 0.95 5.2940e-005 6.2140e-008 + 11 1.05 0.0000e+000 0.0000e+000 + 12 1.15 0.0000e+000 0.0000e+000 + 13 1.25 0.0000e+000 0.0000e+000 + 14 1.35 0.0000e+000 0.0000e+000 + 15 1.45 0.0000e+000 0.0000e+000 + 16 1.55 0.0000e+000 0.0000e+000 + 17 1.65 0.0000e+000 0.0000e+000 + 18 1.75 0.0000e+000 0.0000e+000 + 19 1.85 0.0000e+000 0.0000e+000 + 20 1.95 0.0000e+000 0.0000e+000 + 1 0.05 7.5889e-003 2.0250e-002 + 2 0.15 1.7993e-002 5.0943e-002 + 3 0.25 3.3135e-002 1.0209e-001 + 4 0.35 5.3591e-002 1.7480e-001 + 5 0.45 8.0158e-002 2.5484e-001 + 6 0.55 1.1396e-001 3.1308e-001 + 7 0.65 1.5767e-001 3.2277e-001 + 8 0.75 2.1666e-001 2.7968e-001 + 9 0.85 2.9573e-001 2.0468e-001 + 10 0.95 3.8769e-001 1.2726e-001 + 11 1.05 4.6467e-001 6.7581e-002 + 12 1.15 4.9243e-001 3.0745e-002 + 13 1.25 4.5811e-001 1.1988e-002 + 14 1.35 3.7620e-001 3.9981e-003 + 15 1.45 2.7323e-001 1.1366e-003 + 16 1.55 1.7416e-001 2.7440e-004 + 17 1.65 9.6074e-002 5.6038e-005 + 18 1.75 4.5211e-002 9.6477e-006 + 19 1.85 1.7934e-002 1.3954e-006 + 20 1.95 6.4869e-003 1.7678e-007 + 0 -99 1.0001e+000 1.0001e+000 + 1 -99 0.0000e+000 0.0000e+000 + 1 -99 0.0000e+000 0.0000e+000 + 1 -99 0.0000e+000 0.0000e+000 + 1 -99 0.0000e+000 0.0000e+000 + 1 0.05 0.0000e+000 0.0000e+000 + 2 0.15 0.0000e+000 0.0000e+000 + 3 0.25 0.0000e+000 0.0000e+000 + 4 0.35 0.0000e+000 0.0000e+000 + 5 0.45 0.0000e+000 0.0000e+000 + 6 0.55 0.0000e+000 0.0000e+000 + 7 0.65 0.0000e+000 0.0000e+000 + 8 0.75 0.0000e+000 0.0000e+000 + 9 0.85 0.0000e+000 0.0000e+000 + 10 0.95 0.0000e+000 0.0000e+000 + 11 1.05 0.0000e+000 0.0000e+000 + 12 1.15 0.0000e+000 0.0000e+000 + 13 1.25 0.0000e+000 0.0000e+000 + 14 1.35 0.0000e+000 0.0000e+000 + 15 1.45 0.0000e+000 0.0000e+000 + 16 1.55 0.0000e+000 0.0000e+000 + 17 1.65 0.0000e+000 0.0000e+000 + 18 1.75 0.0000e+000 0.0000e+000 + 19 1.85 0.0000e+000 0.0000e+000 + 20 1.95 0.0000e+000 0.0000e+000 + 0 -99 0.0000e+000 0.0000e+000 diff --git a/phreeqc3-examples/examples_pc/ex13ac.out b/phreeqc3-examples/examples_pc/ex13ac.out new file mode 100644 index 00000000..b463ccfa --- /dev/null +++ b/phreeqc3-examples/examples_pc/ex13ac.out @@ -0,0 +1,847 @@ + Input file: ..\examples\ex13ac + Output file: ex13ac.out +Database file: ..\database\phreeqc.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Example 13A.--1 mmol/l NaCl/NO3 enters column with stagnant zones. + Implicit definition of first-order exchange model. + SOLUTION 0 # 1 mmol/l NaCl + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + Na 1.0 # Na has Retardation = 2 + Cl 1.0 # Cl has Retardation = 1, stagnant exchange + N(5) 1.0 # NO3 is conservative + END +----- +TITLE +----- + + Example 13A.--1 mmol/l NaCl/NO3 enters column with stagnant zones. + Implicit definition of first-order exchange model. + +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 0. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.000e-003 1.000e-003 + N(5) 1.000e-003 1.000e-003 + Na 1.000e-003 1.000e-003 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 13.622 Equilibrium with O2(g) + Specific Conductance (uS/cm, 25 oC) = 192 + Density (g/cm3) = 0.99712 + Volume (L) = 1.00302 + Activity of water = 1.000 + Ionic strength = 1.500e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.549e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -1.000e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -33.33 + Iterations = 3 + Total H = 1.110124e+002 + Total O = 5.550973e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.057e-007 1.012e-007 -6.976 -6.995 -0.019 -4.10 + H+ 1.042e-007 1.000e-007 -6.982 -7.000 -0.018 0.00 + H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07 +Cl 1.000e-003 + Cl- 1.000e-003 9.576e-004 -3.000 -3.019 -0.019 18.08 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61 +N(5) 1.000e-003 + NO3- 1.000e-003 9.572e-004 -3.000 -3.019 -0.019 29.54 +Na 1.000e-003 + Na+ 1.000e-003 9.580e-004 -3.000 -3.019 -0.019 -1.38 + NaOH 9.693e-021 9.696e-021 -20.014 -20.013 0.000 (0) +O(0) 5.110e-004 + O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + H2(g) -41.29 -44.39 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + Halite -7.61 -6.04 1.57 NaCl + O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000. + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + + SOLUTION 1-41 # Column with KNO3 + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + K 1.0 + N(5) 1.0 + EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX + K+ + X- = KX + log_k 0.0 + gamma 3.5 0.015 + EXCHANGE 1-41 + equilibrate 1 + X 1.e-3 + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + K 1.000e-003 1.000e-003 + N(5) 1.000e-003 1.000e-003 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 13.622 Equilibrium with O2(g) + Specific Conductance (uS/cm, 25 oC) = 141 + Density (g/cm3) = 0.99711 + Volume (L) = 1.00301 + Activity of water = 1.000 + Ionic strength = 1.000e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.450e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -1.450e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 3 + Total H = 1.110124e+002 + Total O = 5.550973e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.049e-007 1.012e-007 -6.979 -6.995 -0.016 -4.11 + H+ 1.035e-007 1.000e-007 -6.985 -7.000 -0.015 0.00 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61 +K 1.000e-003 + K+ 1.000e-003 9.649e-004 -3.000 -3.016 -0.016 9.01 +N(5) 1.000e-003 + NO3- 1.000e-003 9.647e-004 -3.000 -3.016 -0.016 29.53 +O(0) 5.111e-004 + O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + H2(g) -41.29 -44.39 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000. + + +------------------------------------------------------- +Beginning of initial exchange-composition calculations. +------------------------------------------------------- + +Exchange 1. + +X 1.000e-003 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 1.000e-003 1.000e-003 1.000e+000 -0.016 + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. +Using exchange 1. Exchange assemblage after simulation 2. + +-----------------------------Exchange composition------------------------------ + +X 1.000e-003 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 1.000e-003 1.000e-003 1.000e+000 -0.016 + NH4X 5.034e-063 5.034e-063 5.034e-060 -0.016 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + K 1.000e-003 1.000e-003 + N 1.000e-003 1.000e-003 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 13.622 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 141 + Density (g/cm3) = 0.99711 + Volume (L) = 1.00301 + Activity of water = 1.000 + Ionic strength = 1.000e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.450e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -1.450e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 + Total H = 1.110124e+002 + Total O = 5.550973e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.049e-007 1.012e-007 -6.979 -6.995 -0.016 -4.11 + H+ 1.035e-007 1.000e-007 -6.985 -7.000 -0.015 0.00 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61 +K 1.000e-003 + K+ 1.000e-003 9.649e-004 -3.000 -3.016 -0.016 9.01 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -62.898 -62.914 -0.016 17.96 + NH3 0.000e+000 0.000e+000 -65.158 -65.158 0.000 24.46 +N(0) 1.351e-019 + N2 6.757e-020 6.759e-020 -19.170 -19.170 0.000 29.29 +N(3) 2.120e-016 + NO2- 2.120e-016 2.045e-016 -15.674 -15.689 -0.016 24.97 +N(5) 1.000e-003 + NO3- 1.000e-003 9.647e-004 -3.000 -3.016 -0.016 29.53 +O(0) 5.111e-004 + O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + H2(g) -41.29 -44.39 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -15.99 -19.17 -3.18 N2 + NH3(g) -66.95 -65.16 1.80 NH3 + O2(g) -0.70 -3.59 -2.89 O2 + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 3. +------------------------------------ + + PRINT + reset false + status false + TRANSPORT + cells 20 + shifts 5 + flow_direction forward + time_step 3600 + boundary_conditions flux flux + diffusion_coefficient 0.0 + lengths 0.1 + dispersivities 0.015 + stagnant 1 6.8e-6 0.3 0.1 + END +WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20. +WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. + SOLUTION 0 # Original solution with KNO3 reenters + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + K 1.0 + N(5) 1.0 + END + SELECTED_OUTPUT + file ex13a.sel + reset false + solution + distance true + USER_PUNCH + headings Cl_mmol Na_mmol + 10 PUNCH TOT("Cl")*1000, TOT("Na")*1000 + TRANSPORT + shifts 10 + punch_cells 1-20 + punch_frequency 10 + USER_GRAPH 1 Examples 13A and 13C + -headings 1st_Order Na Cl + -chart_title "Dual Porosity, First Order and Finite Difference Approximations" + -axis_titles "Distance, in meters" "Millimoles per kilogram water" + -axis_scale x_axis 0 2 + -axis_scale y_axis 0 0.8 + -plot_concentration_vs x + -start + 10 plot_xy -1, -1, line_width = 0, symbol_size = 0 + 20 plot_xy dist, TOT("Na")*1000, color = Red, symbol = Square + 30 plot_xy dist, TOT("Cl")*1000, color = Green, symbol = Diamond, symbol_size = 7 + -end + END + PRINT + user_graph false + TITLE Example 13C.--1 mmol/l NaCl/NO3 enters column with stagnant zones. + 5 layer stagnant zone with finite differences. + SOLUTION 0 # 1 mmol/l NaCl + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + Na 1.0 # Na has Retardation = 2 + Cl 1.0 # Cl has Retardation = 1, stagnant exchange + N(5) 1.0 # NO3 is conservative + END + SOLUTION 1-121 + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + K 1.0 + N(5) 1.0 + EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX + K+ + X- = KX + log_k 0.0 + gamma 3.5 0.015 + EXCHANGE 1-121 + equilibrate 1 + X 1.e-3 + END + PRINT + reset false + MIX 1 + 1 0.90712 + 22 0.09288 + MIX 22 + 1 0.57098 + 22 0.21656 + 42 0.21246 + MIX 42 + 22 0.35027 + 42 0.45270 + 62 0.19703 + MIX 62 + 42 0.38368 + 62 0.44579 + 82 0.17053 + MIX 82 + 62 0.46286 + 82 0.42143 + 102 0.11571 + MIX 102 + 82 0.81000 + 102 0.19000 + MIX 2 + 2 0.90712 + 23 0.09288 + MIX 23 + 2 0.57098 + 23 0.21656 + 43 0.21246 + MIX 43 + 23 0.35027 + 43 0.45270 + 63 0.19703 + MIX 63 + 43 0.38368 + 63 0.44579 + 83 0.17053 + MIX 83 + 63 0.46286 + 83 0.42143 + 103 0.11571 + MIX 103 + 83 0.81000 + 103 0.19000 + MIX 3 + 3 0.90712 + 24 0.09288 + MIX 24 + 3 0.57098 + 24 0.21656 + 44 0.21246 + MIX 44 + 24 0.35027 + 44 0.45270 + 64 0.19703 + MIX 64 + 44 0.38368 + 64 0.44579 + 84 0.17053 + MIX 84 + 64 0.46286 + 84 0.42143 + 104 0.11571 + MIX 104 + 84 0.81000 + 104 0.19000 + MIX 4 + 4 0.90712 + 25 0.09288 + MIX 25 + 4 0.57098 + 25 0.21656 + 45 0.21246 + MIX 45 + 25 0.35027 + 45 0.45270 + 65 0.19703 + MIX 65 + 45 0.38368 + 65 0.44579 + 85 0.17053 + MIX 85 + 65 0.46286 + 85 0.42143 + 105 0.11571 + MIX 105 + 85 0.81000 + 105 0.19000 + MIX 5 + 5 0.90712 + 26 0.09288 + MIX 26 + 5 0.57098 + 26 0.21656 + 46 0.21246 + MIX 46 + 26 0.35027 + 46 0.45270 + 66 0.19703 + MIX 66 + 46 0.38368 + 66 0.44579 + 86 0.17053 + MIX 86 + 66 0.46286 + 86 0.42143 + 106 0.11571 + MIX 106 + 86 0.81000 + 106 0.19000 + MIX 6 + 6 0.90712 + 27 0.09288 + MIX 27 + 6 0.57098 + 27 0.21656 + 47 0.21246 + MIX 47 + 27 0.35027 + 47 0.45270 + 67 0.19703 + MIX 67 + 47 0.38368 + 67 0.44579 + 87 0.17053 + MIX 87 + 67 0.46286 + 87 0.42143 + 107 0.11571 + MIX 107 + 87 0.81000 + 107 0.19000 + MIX 7 + 7 0.90712 + 28 0.09288 + MIX 28 + 7 0.57098 + 28 0.21656 + 48 0.21246 + MIX 48 + 28 0.35027 + 48 0.45270 + 68 0.19703 + MIX 68 + 48 0.38368 + 68 0.44579 + 88 0.17053 + MIX 88 + 68 0.46286 + 88 0.42143 + 108 0.11571 + MIX 108 + 88 0.81000 + 108 0.19000 + MIX 8 + 8 0.90712 + 29 0.09288 + MIX 29 + 8 0.57098 + 29 0.21656 + 49 0.21246 + MIX 49 + 29 0.35027 + 49 0.45270 + 69 0.19703 + MIX 69 + 49 0.38368 + 69 0.44579 + 89 0.17053 + MIX 89 + 69 0.46286 + 89 0.42143 + 109 0.11571 + MIX 109 + 89 0.81000 + 109 0.19000 + MIX 9 + 9 0.90712 + 30 0.09288 + MIX 30 + 9 0.57098 + 30 0.21656 + 50 0.21246 + MIX 50 + 30 0.35027 + 50 0.45270 + 70 0.19703 + MIX 70 + 50 0.38368 + 70 0.44579 + 90 0.17053 + MIX 90 + 70 0.46286 + 90 0.42143 + 110 0.11571 + MIX 110 + 90 0.81000 + 110 0.19000 + MIX 10 + 10 0.90712 + 31 0.09288 + MIX 31 + 10 0.57098 + 31 0.21656 + 51 0.21246 + MIX 51 + 31 0.35027 + 51 0.45270 + 71 0.19703 + MIX 71 + 51 0.38368 + 71 0.44579 + 91 0.17053 + MIX 91 + 71 0.46286 + 91 0.42143 + 111 0.11571 + MIX 111 + 91 0.81000 + 111 0.19000 + MIX 11 + 11 0.90712 + 32 0.09288 + MIX 32 + 11 0.57098 + 32 0.21656 + 52 0.21246 + MIX 52 + 32 0.35027 + 52 0.45270 + 72 0.19703 + MIX 72 + 52 0.38368 + 72 0.44579 + 92 0.17053 + MIX 92 + 72 0.46286 + 92 0.42143 + 112 0.11571 + MIX 112 + 92 0.81000 + 112 0.19000 + MIX 12 + 12 0.90712 + 33 0.09288 + MIX 33 + 12 0.57098 + 33 0.21656 + 53 0.21246 + MIX 53 + 33 0.35027 + 53 0.45270 + 73 0.19703 + MIX 73 + 53 0.38368 + 73 0.44579 + 93 0.17053 + MIX 93 + 73 0.46286 + 93 0.42143 + 113 0.11571 + MIX 113 + 93 0.81000 + 113 0.19000 + MIX 13 + 13 0.90712 + 34 0.09288 + MIX 34 + 13 0.57098 + 34 0.21656 + 54 0.21246 + MIX 54 + 34 0.35027 + 54 0.45270 + 74 0.19703 + MIX 74 + 54 0.38368 + 74 0.44579 + 94 0.17053 + MIX 94 + 74 0.46286 + 94 0.42143 + 114 0.11571 + MIX 114 + 94 0.81000 + 114 0.19000 + MIX 14 + 14 0.90712 + 35 0.09288 + MIX 35 + 14 0.57098 + 35 0.21656 + 55 0.21246 + MIX 55 + 35 0.35027 + 55 0.45270 + 75 0.19703 + MIX 75 + 55 0.38368 + 75 0.44579 + 95 0.17053 + MIX 95 + 75 0.46286 + 95 0.42143 + 115 0.11571 + MIX 115 + 95 0.81000 + 115 0.19000 + MIX 15 + 15 0.90712 + 36 0.09288 + MIX 36 + 15 0.57098 + 36 0.21656 + 56 0.21246 + MIX 56 + 36 0.35027 + 56 0.45270 + 76 0.19703 + MIX 76 + 56 0.38368 + 76 0.44579 + 96 0.17053 + MIX 96 + 76 0.46286 + 96 0.42143 + 116 0.11571 + MIX 116 + 96 0.81000 + 116 0.19000 + MIX 16 + 16 0.90712 + 37 0.09288 + MIX 37 + 16 0.57098 + 37 0.21656 + 57 0.21246 + MIX 57 + 37 0.35027 + 57 0.45270 + 77 0.19703 + MIX 77 + 57 0.38368 + 77 0.44579 + 97 0.17053 + MIX 97 + 77 0.46286 + 97 0.42143 + 117 0.11571 + MIX 117 + 97 0.81000 + 117 0.19000 + MIX 17 + 17 0.90712 + 38 0.09288 + MIX 38 + 17 0.57098 + 38 0.21656 + 58 0.21246 + MIX 58 + 38 0.35027 + 58 0.45270 + 78 0.19703 + MIX 78 + 58 0.38368 + 78 0.44579 + 98 0.17053 + MIX 98 + 78 0.46286 + 98 0.42143 + 118 0.11571 + MIX 118 + 98 0.81000 + 118 0.19000 + MIX 18 + 18 0.90712 + 39 0.09288 + MIX 39 + 18 0.57098 + 39 0.21656 + 59 0.21246 + MIX 59 + 39 0.35027 + 59 0.45270 + 79 0.19703 + MIX 79 + 59 0.38368 + 79 0.44579 + 99 0.17053 + MIX 99 + 79 0.46286 + 99 0.42143 + 119 0.11571 + MIX 119 + 99 0.81000 + 119 0.19000 + MIX 19 + 19 0.90712 + 40 0.09288 + MIX 40 + 19 0.57098 + 40 0.21656 + 60 0.21246 + MIX 60 + 40 0.35027 + 60 0.45270 + 80 0.19703 + MIX 80 + 60 0.38368 + 80 0.44579 + 100 0.17053 + MIX 100 + 80 0.46286 + 100 0.42143 + 120 0.11571 + MIX 120 + 100 0.81000 + 120 0.19000 + MIX 20 + 20 0.90712 + 41 0.09288 + MIX 41 + 20 0.57098 + 41 0.21656 + 61 0.21246 + MIX 61 + 41 0.35027 + 61 0.45270 + 81 0.19703 + MIX 81 + 61 0.38368 + 81 0.44579 + 101 0.17053 + MIX 101 + 81 0.46286 + 101 0.42143 + 121 0.11571 + MIX 121 + 101 0.81000 + 121 0.19000 + TRANSPORT + cells 20 + shifts 5 + flow_direction forward + time_step 3600 + boundary_conditions flux flux + diffusion_coefficient 0.0 + lengths 0.1 + dispersivities 0.015 + stagnant 5 + END +WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20. +WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. + SOLUTION 0 # Original solution reenters + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + K 1.0 + N(5) 1.0 + END + PRINT + user_graph true + SELECTED_OUTPUT + file ex13c.sel + reset false + distance true + solution + USER_PUNCH + headings Cl_mmol Na_mmol + 10 PUNCH TOT("Cl")*1000, TOT("Na")*1000 + TRANSPORT + shifts 10 + punch_cells 1-20 + punch_frequency 10 + USER_GRAPH 1 + -headings Finite_Diff Na Cl + -start + 10 plot_xy -1, -1, line_width = 0, symbol_size = 0 + 20 plot_xy dist, TOT("Na")*1000, color = Red, symbol = Plus + 30 plot_xy dist, TOT("Cl")*1000, color = Green, symbol = Plus + -end + END +------------------------------- +End of Run after 1.566 Seconds. +------------------------------- + diff --git a/phreeqc3-examples/examples_pc/ex13b.out b/phreeqc3-examples/examples_pc/ex13b.out new file mode 100644 index 00000000..e8d1c53c --- /dev/null +++ b/phreeqc3-examples/examples_pc/ex13b.out @@ -0,0 +1,456 @@ + Input file: ..\examples\ex13b + Output file: ex13b.out +Database file: ..\database\phreeqc.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Example 13B.--1 mmol/l NaCl/NO3 enters column with stagnant zones. + Explicit definition of first-order exchange factors. + SOLUTION 0 # 1 mmol/l NaCl + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + Na 1.0 # Na has Retardation = 2 + Cl 1.0 # Cl has Retardation = 1, stagnant exchange + N(5) 1.0 # NO3 is conservative + END +----- +TITLE +----- + + Example 13B.--1 mmol/l NaCl/NO3 enters column with stagnant zones. + Explicit definition of first-order exchange factors. + +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 0. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.000e-003 1.000e-003 + N(5) 1.000e-003 1.000e-003 + Na 1.000e-003 1.000e-003 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 13.622 Equilibrium with O2(g) + Specific Conductance (uS/cm, 25 oC) = 192 + Density (g/cm3) = 0.99712 + Volume (L) = 1.00302 + Activity of water = 1.000 + Ionic strength = 1.500e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.549e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -1.000e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -33.33 + Iterations = 3 + Total H = 1.110124e+002 + Total O = 5.550973e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.057e-007 1.012e-007 -6.976 -6.995 -0.019 -4.10 + H+ 1.042e-007 1.000e-007 -6.982 -7.000 -0.018 0.00 + H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07 +Cl 1.000e-003 + Cl- 1.000e-003 9.576e-004 -3.000 -3.019 -0.019 18.08 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61 +N(5) 1.000e-003 + NO3- 1.000e-003 9.572e-004 -3.000 -3.019 -0.019 29.54 +Na 1.000e-003 + Na+ 1.000e-003 9.580e-004 -3.000 -3.019 -0.019 -1.38 + NaOH 9.693e-021 9.696e-021 -20.014 -20.013 0.000 (0) +O(0) 5.110e-004 + O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + H2(g) -41.29 -44.39 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + Halite -7.61 -6.04 1.57 NaCl + O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000. + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + + SOLUTION 1-41 # Column with KNO3 + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + K 1.0 + N(5) 1.0 + EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX + K+ + X- = KX + log_k 0.0 + gamma 3.5 0.015 + EXCHANGE 1-41 + equilibrate 1 + X 1.e-3 + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + K 1.000e-003 1.000e-003 + N(5) 1.000e-003 1.000e-003 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 13.622 Equilibrium with O2(g) + Specific Conductance (uS/cm, 25 oC) = 141 + Density (g/cm3) = 0.99711 + Volume (L) = 1.00301 + Activity of water = 1.000 + Ionic strength = 1.000e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.450e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -1.450e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 3 + Total H = 1.110124e+002 + Total O = 5.550973e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.049e-007 1.012e-007 -6.979 -6.995 -0.016 -4.11 + H+ 1.035e-007 1.000e-007 -6.985 -7.000 -0.015 0.00 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61 +K 1.000e-003 + K+ 1.000e-003 9.649e-004 -3.000 -3.016 -0.016 9.01 +N(5) 1.000e-003 + NO3- 1.000e-003 9.647e-004 -3.000 -3.016 -0.016 29.53 +O(0) 5.111e-004 + O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + H2(g) -41.29 -44.39 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000. + + +------------------------------------------------------- +Beginning of initial exchange-composition calculations. +------------------------------------------------------- + +Exchange 1. + +X 1.000e-003 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 1.000e-003 1.000e-003 1.000e+000 -0.016 + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. +Using exchange 1. Exchange assemblage after simulation 2. + +-----------------------------Exchange composition------------------------------ + +X 1.000e-003 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 1.000e-003 1.000e-003 1.000e+000 -0.016 + NH4X 5.034e-063 5.034e-063 5.034e-060 -0.016 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + K 1.000e-003 1.000e-003 + N 1.000e-003 1.000e-003 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 13.622 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 141 + Density (g/cm3) = 0.99711 + Volume (L) = 1.00301 + Activity of water = 1.000 + Ionic strength = 1.000e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.450e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -1.450e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 + Total H = 1.110124e+002 + Total O = 5.550973e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.049e-007 1.012e-007 -6.979 -6.995 -0.016 -4.11 + H+ 1.035e-007 1.000e-007 -6.985 -7.000 -0.015 0.00 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61 +K 1.000e-003 + K+ 1.000e-003 9.649e-004 -3.000 -3.016 -0.016 9.01 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -62.898 -62.914 -0.016 17.96 + NH3 0.000e+000 0.000e+000 -65.158 -65.158 0.000 24.46 +N(0) 1.351e-019 + N2 6.757e-020 6.759e-020 -19.170 -19.170 0.000 29.29 +N(3) 2.120e-016 + NO2- 2.120e-016 2.045e-016 -15.674 -15.689 -0.016 24.97 +N(5) 1.000e-003 + NO3- 1.000e-003 9.647e-004 -3.000 -3.016 -0.016 29.53 +O(0) 5.111e-004 + O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + H2(g) -41.29 -44.39 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -15.99 -19.17 -3.18 N2 + NH3(g) -66.95 -65.16 1.80 NH3 + O2(g) -0.70 -3.59 -2.89 O2 + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 3. +------------------------------------ + + PRINT + reset false + status false + MIX 1 + 1 .93038 + 22 .06962 + MIX 2 + 2 .93038 + 23 .06962 + MIX 3 + 3 .93038 + 24 .06962 + MIX 4 + 4 .93038 + 25 .06962 + MIX 5 + 5 .93038 + 26 .06962 + MIX 6 + 6 .93038 + 27 .06962 + MIX 7 + 7 .93038 + 28 .06962 + MIX 8 + 8 .93038 + 29 .06962 + MIX 9 + 9 .93038 + 30 .06962 + MIX 10 + 10 .93038 + 31 .06962 + MIX 11 + 11 .93038 + 32 .06962 + MIX 12 + 12 .93038 + 33 .06962 + MIX 13 + 13 .93038 + 34 .06962 + MIX 14 + 14 .93038 + 35 .06962 + MIX 15 + 15 .93038 + 36 .06962 + MIX 16 + 16 .93038 + 37 .06962 + MIX 17 + 17 .93038 + 38 .06962 + MIX 18 + 18 .93038 + 39 .06962 + MIX 19 + 19 .93038 + 40 .06962 + MIX 20 + 20 .93038 + 41 .06962 + MIX 22 + 1 .20886 + 22 .79114 + MIX 23 + 2 .20886 + 23 .79114 + MIX 24 + 3 .20886 + 24 .79114 + MIX 25 + 4 .20886 + 25 .79114 + MIX 26 + 5 .20886 + 26 .79114 + MIX 27 + 6 .20886 + 27 .79114 + MIX 28 + 7 .20886 + 28 .79114 + MIX 29 + 8 .20886 + 29 .79114 + MIX 30 + 9 .20886 + 30 .79114 + MIX 31 + 10 .20886 + 31 .79114 + MIX 32 + 11 .20886 + 32 .79114 + MIX 33 + 12 .20886 + 33 .79114 + MIX 34 + 13 .20886 + 34 .79114 + MIX 35 + 14 .20886 + 35 .79114 + MIX 36 + 15 .20886 + 36 .79114 + MIX 37 + 16 .20886 + 37 .79114 + MIX 38 + 17 .20886 + 38 .79114 + MIX 39 + 18 .20886 + 39 .79114 + MIX 40 + 19 .20886 + 40 .79114 + MIX 41 + 20 .20886 + 41 .79114 + TRANSPORT + cells 20 + shifts 5 + flow_direction forward + time_step 3600 + boundary_conditions flux flux + diffusion_coefficient 0.0 + lengths 0.1 + dispersivities 0.015 + stagnant 1 + END +WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20. +WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. + SOLUTION 0 # Original solution reenters + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + K 1.0 + N(5) 1.0 + END + SELECTED_OUTPUT + file ex13b.sel + reset false + distance true + solution + USER_PUNCH + headings Cl_mmol Na_mmol + 10 PUNCH TOT("Cl")*1000, TOT("Na")*1000 + TRANSPORT + shifts 10 + punch_cells 1-20 + punch_frequency 10 + USER_GRAPH 1 Example 13B + -headings Distance Na Cl + -chart_title "Dual Porosity, First-Order Exchange with Explicit Mixing Factors" + -axis_titles "Distance, in meters" "Millimoles per kilogram water" + -axis_scale x_axis 0 2 + -axis_scale y_axis 0 0.8 + -plot_concentration_vs x + -start + 10 GRAPH_X DIST + 20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000 + -end + END +------------------------------- +End of Run after 0.963 Seconds. +------------------------------- + diff --git a/phreeqc3-examples/examples_pc/ex13b.sel b/phreeqc3-examples/examples_pc/ex13b.sel new file mode 100644 index 00000000..cb2d8382 --- /dev/null +++ b/phreeqc3-examples/examples_pc/ex13b.sel @@ -0,0 +1,41 @@ + soln dist_x Cl_mmol Na_mmol + 1 0.05 9.6495e-001 8.8504e-001 + 2 0.15 9.1812e-001 6.9360e-001 + 3 0.25 8.4451e-001 4.3288e-001 + 4 0.35 7.1652e-001 1.9734e-001 + 5 0.45 4.9952e-001 6.0705e-002 + 6 0.55 2.4048e-001 1.1785e-002 + 7 0.65 7.2813e-002 1.4039e-003 + 8 0.75 1.3132e-002 9.9324e-005 + 9 0.85 1.2882e-003 3.8318e-006 + 10 0.95 5.2941e-005 6.2140e-008 + 11 1.05 0.0000e+000 0.0000e+000 + 12 1.15 0.0000e+000 0.0000e+000 + 13 1.25 0.0000e+000 0.0000e+000 + 14 1.35 0.0000e+000 0.0000e+000 + 15 1.45 0.0000e+000 0.0000e+000 + 16 1.55 0.0000e+000 0.0000e+000 + 17 1.65 0.0000e+000 0.0000e+000 + 18 1.75 0.0000e+000 0.0000e+000 + 19 1.85 0.0000e+000 0.0000e+000 + 20 1.95 0.0000e+000 0.0000e+000 + 1 0.05 7.5889e-003 2.0249e-002 + 2 0.15 1.7993e-002 5.0943e-002 + 3 0.25 3.3135e-002 1.0209e-001 + 4 0.35 5.3590e-002 1.7480e-001 + 5 0.45 8.0158e-002 2.5484e-001 + 6 0.55 1.1395e-001 3.1308e-001 + 7 0.65 1.5766e-001 3.2277e-001 + 8 0.75 2.1666e-001 2.7969e-001 + 9 0.85 2.9573e-001 2.0468e-001 + 10 0.95 3.8768e-001 1.2727e-001 + 11 1.05 4.6467e-001 6.7581e-002 + 12 1.15 4.9243e-001 3.0745e-002 + 13 1.25 4.5811e-001 1.1988e-002 + 14 1.35 3.7620e-001 3.9981e-003 + 15 1.45 2.7323e-001 1.1366e-003 + 16 1.55 1.7416e-001 2.7440e-004 + 17 1.65 9.6075e-002 5.6039e-005 + 18 1.75 4.5211e-002 9.6477e-006 + 19 1.85 1.7934e-002 1.3954e-006 + 20 1.95 6.4870e-003 1.7678e-007 diff --git a/phreeqc3-examples/examples_pc/ex13c.out b/phreeqc3-examples/examples_pc/ex13c.out new file mode 100644 index 00000000..5b29794e --- /dev/null +++ b/phreeqc3-examples/examples_pc/ex13c.out @@ -0,0 +1,776 @@ + Input file: ..\examples\ex13c + Output file: ex13c.out +Database file: ..\database\phreeqc.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Example 13C.--1 mmol/l NaCl/NO3 enters column with stagnant zones. + 5 layer stagnant zone with finite differences. + SOLUTION 0 # 1 mmol/l NaCl + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + Na 1.0 # Na has Retardation = 2 + Cl 1.0 # Cl has Retardation = 1, stagnant exchange + N(5) 1.0 # NO3 is conservative + END +----- +TITLE +----- + + Example 13C.--1 mmol/l NaCl/NO3 enters column with stagnant zones. + 5 layer stagnant zone with finite differences. + +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 0. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.000e-003 1.000e-003 + N(5) 1.000e-003 1.000e-003 + Na 1.000e-003 1.000e-003 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 13.622 Equilibrium with O2(g) + Specific Conductance (uS/cm, 25 oC) = 192 + Density (g/cm3) = 0.99712 + Volume (L) = 1.00302 + Activity of water = 1.000 + Ionic strength = 1.500e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.549e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -1.000e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -33.33 + Iterations = 3 + Total H = 1.110124e+002 + Total O = 5.550973e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.057e-007 1.012e-007 -6.976 -6.995 -0.019 -4.10 + H+ 1.042e-007 1.000e-007 -6.982 -7.000 -0.018 0.00 + H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07 +Cl 1.000e-003 + Cl- 1.000e-003 9.576e-004 -3.000 -3.019 -0.019 18.08 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61 +N(5) 1.000e-003 + NO3- 1.000e-003 9.572e-004 -3.000 -3.019 -0.019 29.54 +Na 1.000e-003 + Na+ 1.000e-003 9.580e-004 -3.000 -3.019 -0.019 -1.38 + NaOH 9.693e-021 9.696e-021 -20.014 -20.013 0.000 (0) +O(0) 5.110e-004 + O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + H2(g) -41.29 -44.39 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + Halite -7.61 -6.04 1.57 NaCl + O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000. + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + + SOLUTION 1-121 + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + K 1.0 + N(5) 1.0 + EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX + K+ + X- = KX + log_k 0.0 + gamma 3.5 0.015 + EXCHANGE 1-121 + equilibrate 1 + X 1.e-3 + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + K 1.000e-003 1.000e-003 + N(5) 1.000e-003 1.000e-003 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 13.622 Equilibrium with O2(g) + Specific Conductance (uS/cm, 25 oC) = 141 + Density (g/cm3) = 0.99711 + Volume (L) = 1.00301 + Activity of water = 1.000 + Ionic strength = 1.000e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.450e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -1.450e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 3 + Total H = 1.110124e+002 + Total O = 5.550973e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.049e-007 1.012e-007 -6.979 -6.995 -0.016 -4.11 + H+ 1.035e-007 1.000e-007 -6.985 -7.000 -0.015 0.00 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61 +K 1.000e-003 + K+ 1.000e-003 9.649e-004 -3.000 -3.016 -0.016 9.01 +N(5) 1.000e-003 + NO3- 1.000e-003 9.647e-004 -3.000 -3.016 -0.016 29.53 +O(0) 5.111e-004 + O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + H2(g) -41.29 -44.39 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000. + + +------------------------------------------------------- +Beginning of initial exchange-composition calculations. +------------------------------------------------------- + +Exchange 1. + +X 1.000e-003 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 1.000e-003 1.000e-003 1.000e+000 -0.016 + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. +Using exchange 1. Exchange assemblage after simulation 2. + +-----------------------------Exchange composition------------------------------ + +X 1.000e-003 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + KX 1.000e-003 1.000e-003 1.000e+000 -0.016 + NH4X 5.034e-063 5.034e-063 5.034e-060 -0.016 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + K 1.000e-003 1.000e-003 + N 1.000e-003 1.000e-003 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 13.622 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 141 + Density (g/cm3) = 0.99711 + Volume (L) = 1.00301 + Activity of water = 1.000 + Ionic strength = 1.000e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.450e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -1.450e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 + Total H = 1.110124e+002 + Total O = 5.550973e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.049e-007 1.012e-007 -6.979 -6.995 -0.016 -4.11 + H+ 1.035e-007 1.000e-007 -6.985 -7.000 -0.015 0.00 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61 +K 1.000e-003 + K+ 1.000e-003 9.649e-004 -3.000 -3.016 -0.016 9.01 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -62.898 -62.914 -0.016 17.96 + NH3 0.000e+000 0.000e+000 -65.158 -65.158 0.000 24.46 +N(0) 1.351e-019 + N2 6.757e-020 6.759e-020 -19.170 -19.170 0.000 29.29 +N(3) 2.120e-016 + NO2- 2.120e-016 2.045e-016 -15.674 -15.689 -0.016 24.97 +N(5) 1.000e-003 + NO3- 1.000e-003 9.647e-004 -3.000 -3.016 -0.016 29.53 +O(0) 5.111e-004 + O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + H2(g) -41.29 -44.39 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -15.99 -19.17 -3.18 N2 + NH3(g) -66.95 -65.16 1.80 NH3 + O2(g) -0.70 -3.59 -2.89 O2 + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 3. +------------------------------------ + + PRINT + reset false + status false + MIX 1 + 1 0.90712 + 22 0.09288 + MIX 22 + 1 0.57098 + 22 0.21656 + 42 0.21246 + MIX 42 + 22 0.35027 + 42 0.45270 + 62 0.19703 + MIX 62 + 42 0.38368 + 62 0.44579 + 82 0.17053 + MIX 82 + 62 0.46286 + 82 0.42143 + 102 0.11571 + MIX 102 + 82 0.81000 + 102 0.19000 + MIX 2 + 2 0.90712 + 23 0.09288 + MIX 23 + 2 0.57098 + 23 0.21656 + 43 0.21246 + MIX 43 + 23 0.35027 + 43 0.45270 + 63 0.19703 + MIX 63 + 43 0.38368 + 63 0.44579 + 83 0.17053 + MIX 83 + 63 0.46286 + 83 0.42143 + 103 0.11571 + MIX 103 + 83 0.81000 + 103 0.19000 + MIX 3 + 3 0.90712 + 24 0.09288 + MIX 24 + 3 0.57098 + 24 0.21656 + 44 0.21246 + MIX 44 + 24 0.35027 + 44 0.45270 + 64 0.19703 + MIX 64 + 44 0.38368 + 64 0.44579 + 84 0.17053 + MIX 84 + 64 0.46286 + 84 0.42143 + 104 0.11571 + MIX 104 + 84 0.81000 + 104 0.19000 + MIX 4 + 4 0.90712 + 25 0.09288 + MIX 25 + 4 0.57098 + 25 0.21656 + 45 0.21246 + MIX 45 + 25 0.35027 + 45 0.45270 + 65 0.19703 + MIX 65 + 45 0.38368 + 65 0.44579 + 85 0.17053 + MIX 85 + 65 0.46286 + 85 0.42143 + 105 0.11571 + MIX 105 + 85 0.81000 + 105 0.19000 + MIX 5 + 5 0.90712 + 26 0.09288 + MIX 26 + 5 0.57098 + 26 0.21656 + 46 0.21246 + MIX 46 + 26 0.35027 + 46 0.45270 + 66 0.19703 + MIX 66 + 46 0.38368 + 66 0.44579 + 86 0.17053 + MIX 86 + 66 0.46286 + 86 0.42143 + 106 0.11571 + MIX 106 + 86 0.81000 + 106 0.19000 + MIX 6 + 6 0.90712 + 27 0.09288 + MIX 27 + 6 0.57098 + 27 0.21656 + 47 0.21246 + MIX 47 + 27 0.35027 + 47 0.45270 + 67 0.19703 + MIX 67 + 47 0.38368 + 67 0.44579 + 87 0.17053 + MIX 87 + 67 0.46286 + 87 0.42143 + 107 0.11571 + MIX 107 + 87 0.81000 + 107 0.19000 + MIX 7 + 7 0.90712 + 28 0.09288 + MIX 28 + 7 0.57098 + 28 0.21656 + 48 0.21246 + MIX 48 + 28 0.35027 + 48 0.45270 + 68 0.19703 + MIX 68 + 48 0.38368 + 68 0.44579 + 88 0.17053 + MIX 88 + 68 0.46286 + 88 0.42143 + 108 0.11571 + MIX 108 + 88 0.81000 + 108 0.19000 + MIX 8 + 8 0.90712 + 29 0.09288 + MIX 29 + 8 0.57098 + 29 0.21656 + 49 0.21246 + MIX 49 + 29 0.35027 + 49 0.45270 + 69 0.19703 + MIX 69 + 49 0.38368 + 69 0.44579 + 89 0.17053 + MIX 89 + 69 0.46286 + 89 0.42143 + 109 0.11571 + MIX 109 + 89 0.81000 + 109 0.19000 + MIX 9 + 9 0.90712 + 30 0.09288 + MIX 30 + 9 0.57098 + 30 0.21656 + 50 0.21246 + MIX 50 + 30 0.35027 + 50 0.45270 + 70 0.19703 + MIX 70 + 50 0.38368 + 70 0.44579 + 90 0.17053 + MIX 90 + 70 0.46286 + 90 0.42143 + 110 0.11571 + MIX 110 + 90 0.81000 + 110 0.19000 + MIX 10 + 10 0.90712 + 31 0.09288 + MIX 31 + 10 0.57098 + 31 0.21656 + 51 0.21246 + MIX 51 + 31 0.35027 + 51 0.45270 + 71 0.19703 + MIX 71 + 51 0.38368 + 71 0.44579 + 91 0.17053 + MIX 91 + 71 0.46286 + 91 0.42143 + 111 0.11571 + MIX 111 + 91 0.81000 + 111 0.19000 + MIX 11 + 11 0.90712 + 32 0.09288 + MIX 32 + 11 0.57098 + 32 0.21656 + 52 0.21246 + MIX 52 + 32 0.35027 + 52 0.45270 + 72 0.19703 + MIX 72 + 52 0.38368 + 72 0.44579 + 92 0.17053 + MIX 92 + 72 0.46286 + 92 0.42143 + 112 0.11571 + MIX 112 + 92 0.81000 + 112 0.19000 + MIX 12 + 12 0.90712 + 33 0.09288 + MIX 33 + 12 0.57098 + 33 0.21656 + 53 0.21246 + MIX 53 + 33 0.35027 + 53 0.45270 + 73 0.19703 + MIX 73 + 53 0.38368 + 73 0.44579 + 93 0.17053 + MIX 93 + 73 0.46286 + 93 0.42143 + 113 0.11571 + MIX 113 + 93 0.81000 + 113 0.19000 + MIX 13 + 13 0.90712 + 34 0.09288 + MIX 34 + 13 0.57098 + 34 0.21656 + 54 0.21246 + MIX 54 + 34 0.35027 + 54 0.45270 + 74 0.19703 + MIX 74 + 54 0.38368 + 74 0.44579 + 94 0.17053 + MIX 94 + 74 0.46286 + 94 0.42143 + 114 0.11571 + MIX 114 + 94 0.81000 + 114 0.19000 + MIX 14 + 14 0.90712 + 35 0.09288 + MIX 35 + 14 0.57098 + 35 0.21656 + 55 0.21246 + MIX 55 + 35 0.35027 + 55 0.45270 + 75 0.19703 + MIX 75 + 55 0.38368 + 75 0.44579 + 95 0.17053 + MIX 95 + 75 0.46286 + 95 0.42143 + 115 0.11571 + MIX 115 + 95 0.81000 + 115 0.19000 + MIX 15 + 15 0.90712 + 36 0.09288 + MIX 36 + 15 0.57098 + 36 0.21656 + 56 0.21246 + MIX 56 + 36 0.35027 + 56 0.45270 + 76 0.19703 + MIX 76 + 56 0.38368 + 76 0.44579 + 96 0.17053 + MIX 96 + 76 0.46286 + 96 0.42143 + 116 0.11571 + MIX 116 + 96 0.81000 + 116 0.19000 + MIX 16 + 16 0.90712 + 37 0.09288 + MIX 37 + 16 0.57098 + 37 0.21656 + 57 0.21246 + MIX 57 + 37 0.35027 + 57 0.45270 + 77 0.19703 + MIX 77 + 57 0.38368 + 77 0.44579 + 97 0.17053 + MIX 97 + 77 0.46286 + 97 0.42143 + 117 0.11571 + MIX 117 + 97 0.81000 + 117 0.19000 + MIX 17 + 17 0.90712 + 38 0.09288 + MIX 38 + 17 0.57098 + 38 0.21656 + 58 0.21246 + MIX 58 + 38 0.35027 + 58 0.45270 + 78 0.19703 + MIX 78 + 58 0.38368 + 78 0.44579 + 98 0.17053 + MIX 98 + 78 0.46286 + 98 0.42143 + 118 0.11571 + MIX 118 + 98 0.81000 + 118 0.19000 + MIX 18 + 18 0.90712 + 39 0.09288 + MIX 39 + 18 0.57098 + 39 0.21656 + 59 0.21246 + MIX 59 + 39 0.35027 + 59 0.45270 + 79 0.19703 + MIX 79 + 59 0.38368 + 79 0.44579 + 99 0.17053 + MIX 99 + 79 0.46286 + 99 0.42143 + 119 0.11571 + MIX 119 + 99 0.81000 + 119 0.19000 + MIX 19 + 19 0.90712 + 40 0.09288 + MIX 40 + 19 0.57098 + 40 0.21656 + 60 0.21246 + MIX 60 + 40 0.35027 + 60 0.45270 + 80 0.19703 + MIX 80 + 60 0.38368 + 80 0.44579 + 100 0.17053 + MIX 100 + 80 0.46286 + 100 0.42143 + 120 0.11571 + MIX 120 + 100 0.81000 + 120 0.19000 + MIX 20 + 20 0.90712 + 41 0.09288 + MIX 41 + 20 0.57098 + 41 0.21656 + 61 0.21246 + MIX 61 + 41 0.35027 + 61 0.45270 + 81 0.19703 + MIX 81 + 61 0.38368 + 81 0.44579 + 101 0.17053 + MIX 101 + 81 0.46286 + 101 0.42143 + 121 0.11571 + MIX 121 + 101 0.81000 + 121 0.19000 + TRANSPORT + cells 20 + shifts 5 + flow_direction forward + time_step 3600 + boundary_conditions flux flux + diffusion_coefficient 0.0 + lengths 0.1 + dispersivities 0.015 + stagnant 5 + END +WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20. +WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. + SOLUTION 0 # Original solution reenters + units mmol/l + pH 7.0 + pe 13.0 O2(g) -0.7 + K 1.0 + N(5) 1.0 + END + SELECTED_OUTPUT + file ex13c.sel + reset false + distance true + solution + USER_PUNCH + headings Cl_mmol Na_mmol + 10 PUNCH TOT("Cl")*1000, TOT("Na")*1000 + TRANSPORT + shifts 10 + punch_cells 1-20 + punch_frequency 10 + USER_GRAPH 1 Example 13C + -headings Distance Na Cl + -chart_title "Dual Porosity, Finite-Difference Approximation" + -axis_titles "Distance, in meters" "Millimoles per kilogram water" + -axis_scale x_axis 0 2 + -axis_scale y_axis 0 0.8 + -plot_concentration_vs x + -start + 10 GRAPH_X DIST + 20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000 + -end + END +------------------------------- +End of Run after 1.281 Seconds. +------------------------------- + diff --git a/phreeqc3-examples/examples_pc/ex13c.sel b/phreeqc3-examples/examples_pc/ex13c.sel new file mode 100644 index 00000000..71fadcdd --- /dev/null +++ b/phreeqc3-examples/examples_pc/ex13c.sel @@ -0,0 +1,41 @@ + soln dist_x Cl_mmol Na_mmol + 1 0.05 9.7683e-001 8.8829e-001 + 2 0.15 9.4255e-001 6.9066e-001 + 3 0.25 8.7253e-001 4.2503e-001 + 4 0.35 7.2600e-001 1.9091e-001 + 5 0.45 4.8246e-001 5.8021e-002 + 6 0.55 2.2239e-001 1.1177e-002 + 7 0.65 6.5489e-002 1.3256e-003 + 8 0.75 1.1639e-002 9.3569e-005 + 9 0.85 1.1350e-003 3.6065e-006 + 10 0.95 4.6646e-005 5.8485e-008 + 11 1.05 0.0000e+000 0.0000e+000 + 12 1.15 0.0000e+000 0.0000e+000 + 13 1.25 0.0000e+000 0.0000e+000 + 14 1.35 0.0000e+000 0.0000e+000 + 15 1.45 0.0000e+000 0.0000e+000 + 16 1.55 0.0000e+000 0.0000e+000 + 17 1.65 0.0000e+000 0.0000e+000 + 18 1.75 0.0000e+000 0.0000e+000 + 19 1.85 0.0000e+000 0.0000e+000 + 20 1.95 0.0000e+000 0.0000e+000 + 1 0.05 4.7101e-003 1.6916e-002 + 2 0.15 1.0234e-002 4.9729e-002 + 3 0.25 1.8109e-002 1.0883e-001 + 4 0.35 2.9565e-002 1.9194e-001 + 5 0.45 4.7408e-002 2.7841e-001 + 6 0.55 7.7191e-002 3.3492e-001 + 7 0.65 1.2832e-001 3.3632e-001 + 8 0.75 2.1109e-001 2.8375e-001 + 9 0.85 3.2572e-001 2.0251e-001 + 10 0.95 4.4908e-001 1.2304e-001 + 11 1.05 5.3819e-001 6.3977e-002 + 12 1.15 5.5716e-001 2.8554e-002 + 13 1.25 5.0158e-001 1.0943e-002 + 14 1.35 3.9581e-001 3.5935e-003 + 15 1.45 2.7424e-001 1.0078e-003 + 16 1.55 1.6586e-001 2.4047e-004 + 17 1.65 8.6688e-002 4.8621e-005 + 18 1.75 3.8743e-002 8.3007e-006 + 19 1.85 1.4669e-002 1.1922e-006 + 20 1.95 5.0940e-003 1.5016e-007 diff --git a/phreeqc3-examples/examples_pc/ex14.out b/phreeqc3-examples/examples_pc/ex14.out new file mode 100644 index 00000000..55dca2bb --- /dev/null +++ b/phreeqc3-examples/examples_pc/ex14.out @@ -0,0 +1,1060 @@ + Input file: ..\examples\ex14 + Output file: ex14.out +Database file: ..\database\phreeqc.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Example 14.--Transport with equilibrium_phases, exchange, and surface reactions + SURFACE_MASTER_SPECIES + Surf SurfOH + SURFACE_SPECIES + SurfOH = SurfOH + log_k 0.0 + SurfOH + H+ = SurfOH2+ + log_k 7.29 + SurfOH = SurfO- + H+ + log_k -8.93 + SurfOH + AsO4-3 + 3H+ = SurfH2AsO4 + H2O + log_k 29.31 + SurfOH + AsO4-3 + 2H+ = SurfHAsO4- + H2O + log_k 23.51 + SurfOH + AsO4-3 = SurfOHAsO4-3 + log_k 10.58 + SOLUTION_MASTER_SPECIES + As H3AsO4 -1.0 74.9216 74.9216 + SOLUTION_SPECIES + H3AsO4 = H3AsO4 + log_k 0.0 + H3AsO4 = AsO4-3 + 3H+ + log_k -20.7 + H+ + AsO4-3 = HAsO4-2 + log_k 11.50 + 2H+ + AsO4-3 = H2AsO4- + log_k 18.46 + SOLUTION 1 Brine + pH 5.713 + pe 4.0 O2(g) -0.7 + temp 25. + units mol/kgw + Ca .4655 + Mg .1609 + Na 5.402 + Cl 6.642 charge + C .00396 + S .004725 + As .025 umol/kgw + END +----- +TITLE +----- + + Example 14.--Transport with equilibrium_phases, exchange, and surface reactions + +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. Brine + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + As 2.500e-008 2.500e-008 + C 3.960e-003 3.960e-003 + Ca 4.655e-001 4.655e-001 + Cl 6.642e+000 6.642e+000 Charge balance + Mg 1.609e-001 1.609e-001 + Na 5.402e+000 5.402e+000 + S 4.725e-003 4.725e-003 + +----------------------------Description of solution---------------------------- + + pH = 5.713 + pe = 14.962 Equilibrium with O2(g) + Specific Conductance (uS/cm, 25 oC) = 485621 + Density (g/cm3) = 1.21497 + Volume (L) = 1.13864 + Activity of water = 0.785 + Ionic strength = 7.268e+000 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 3.842e-003 + Total CO2 (mol/kg) = 3.960e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.921e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 11 + Total H = 1.110163e+002 + Total O = 5.553698e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 2.756e-006 1.936e-006 -5.560 -5.713 -0.153 0.00 + OH- 8.878e-009 4.101e-009 -8.052 -8.387 -0.335 6.33 + H2O 5.551e+001 7.846e-001 1.744 -0.105 0.000 18.07 +As 2.500e-008 + H2AsO4- 2.498e-008 1.373e-007 -7.602 -6.862 0.740 (0) + H3AsO4 8.667e-012 4.621e-011 -11.062 -10.335 0.727 (0) + HAsO4-2 8.521e-012 7.775e-009 -11.070 -8.109 2.960 (0) + AsO4-3 2.775e-021 1.270e-014 -20.557 -13.896 6.661 (0) +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -144.725 -143.999 0.727 32.22 +C(4) 3.960e-003 + CaHCO3+ 1.691e-003 1.024e-003 -2.772 -2.990 -0.218 10.08 + MgHCO3+ 1.385e-003 6.898e-004 -2.859 -3.161 -0.303 6.01 + NaHCO3 5.704e-004 3.041e-003 -3.244 -2.517 0.727 19.41 + HCO3- 1.953e-004 1.129e-004 -3.709 -3.947 -0.238 54.45 + CO2 1.175e-004 6.266e-004 -3.930 -3.203 0.727 30.26 + CaCO3 6.125e-007 3.265e-006 -6.213 -5.486 0.727 -14.60 + MgCO3 2.556e-007 1.363e-006 -6.592 -5.866 0.727 -17.09 + NaCO3- 2.264e-007 1.310e-007 -6.645 -6.883 -0.238 20.09 + CO3-2 2.444e-008 2.735e-009 -7.612 -8.563 -0.951 17.09 +Ca 4.655e-001 + Ca+2 4.631e-001 7.107e-001 -0.334 -0.148 0.186 -13.79 + CaHCO3+ 1.691e-003 1.024e-003 -2.772 -2.990 -0.218 10.08 + CaSO4 7.014e-004 3.739e-003 -3.154 -2.427 0.727 7.50 + CaCO3 6.125e-007 3.265e-006 -6.213 -5.486 0.727 -14.60 + CaOH+ 8.695e-009 4.779e-008 -8.061 -7.321 0.740 (0) + CaHSO4+ 8.659e-009 4.759e-008 -8.063 -7.322 0.740 (0) +Cl 6.642e+000 + Cl- 6.642e+000 4.165e+000 0.822 0.620 -0.203 20.27 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -45.226 -44.499 0.727 28.61 +Mg 1.609e-001 + Mg+2 1.588e-001 5.221e-001 -0.799 -0.282 0.517 -17.22 + MgHCO3+ 1.385e-003 6.898e-004 -2.859 -3.161 -0.303 6.01 + MgSO4 6.792e-004 3.621e-003 -3.168 -2.441 0.727 5.84 + MgOH+ 1.227e-006 7.680e-007 -5.911 -6.115 -0.204 (0) + MgCO3 2.556e-007 1.363e-006 -6.592 -5.866 0.727 -17.09 +Na 5.402e+000 + Na+ 5.399e+000 1.072e+001 0.732 1.030 0.298 1.77 + NaSO4- 2.749e-003 1.590e-003 -2.561 -2.799 -0.238 42.57 + NaHCO3 5.704e-004 3.041e-003 -3.244 -2.517 0.727 19.41 + NaCO3- 2.264e-007 1.310e-007 -6.645 -6.883 -0.238 20.09 + NaOH 8.247e-019 4.397e-018 -18.084 -17.357 0.727 (0) +O(0) 9.589e-005 + O2 4.794e-005 2.556e-004 -4.319 -3.592 0.727 30.40 +S(-2) 0.000e+000 + H2S 0.000e+000 0.000e+000 -141.065 -140.338 0.727 37.16 + HS- 0.000e+000 0.000e+000 -141.232 -141.567 -0.335 23.12 + S-2 0.000e+000 0.000e+000 -147.759 -148.772 -1.013 (0) +S(6) 4.725e-003 + NaSO4- 2.749e-003 1.590e-003 -2.561 -2.799 -0.238 42.57 + CaSO4 7.014e-004 3.739e-003 -3.154 -2.427 0.727 7.50 + MgSO4 6.792e-004 3.621e-003 -3.168 -2.441 0.727 5.84 + SO4-2 5.958e-004 2.959e-005 -3.225 -4.529 -1.304 24.07 + CaHSO4+ 8.659e-009 4.759e-008 -8.063 -7.322 0.740 (0) + HSO4- 1.013e-009 5.570e-009 -8.994 -8.254 0.740 42.16 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite -0.40 -4.68 -4.28 CaSO4 + Aragonite -0.38 -8.71 -8.34 CaCO3 + Calcite -0.23 -8.71 -8.48 CaCO3 + CH4(g) -141.16 -144.00 -2.84 CH4 + CO2(g) -1.74 -3.20 -1.46 CO2 + Dolomite -0.47 -17.56 -17.09 CaMg(CO3)2 + Gypsum -0.31 -4.89 -4.58 CaSO4:2H2O + H2(g) -41.40 -44.50 -3.10 H2 + H2O(g) -1.61 -0.11 1.50 H2O + H2S(g) -139.29 -147.28 -7.99 H2S + Halite 0.08 1.65 1.57 NaCl + O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000. + Sulfur -103.87 -98.99 4.88 S + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + + USE solution 1 + EQUILIBRIUM_PHASES 1 + Dolomite 0.0 1.6 + Calcite 0.0 0.1 + SAVE solution 1 + SELECTED_OUTPUT + file ex14.sel + reset false + step + USER_PUNCH + heading m_Ca m_Mg m_Na umol_As pH mmol_sorbedAs + 10 PUNCH TOT("Ca"), TOT("Mg"), TOT("Na"), TOT("As")*1e6, -LA("H+"), SURF("As", "Surf")*1000 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Brine +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Calcite 0.00 -8.48 -8.48 1.000e-001 1.020e-001 1.984e-003 +Dolomite -0.00 -17.09 -17.09 1.600e+000 1.599e+000 -1.016e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + As 2.500e-008 2.500e-008 + C 4.008e-003 4.008e-003 + Ca 4.645e-001 4.645e-001 + Cl 6.642e+000 6.642e+000 + Mg 1.619e-001 1.619e-001 + Na 5.402e+000 5.402e+000 + S 4.725e-003 4.725e-003 + +----------------------------Description of solution---------------------------- + + pH = 5.936 Charge balance + pe = 14.739 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 485604 + Density (g/cm3) = 1.21496 + Volume (L) = 1.13864 + Activity of water = 0.785 + Ionic strength = 7.268e+000 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 3.939e-003 + Total CO2 (mol/kg) = 4.008e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.917e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 5 + Total H = 1.110163e+002 + Total O = 5.553712e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 1.651e-006 1.160e-006 -5.782 -5.936 -0.153 0.00 + OH- 1.482e-008 6.848e-009 -7.829 -8.164 -0.335 6.33 + H2O 5.551e+001 7.846e-001 1.744 -0.105 0.000 18.07 +As 2.500e-008 + H2AsO4- 2.498e-008 1.373e-007 -7.602 -6.862 0.740 (0) + HAsO4-2 1.423e-011 1.298e-008 -10.847 -7.887 2.960 (0) + H3AsO4 5.190e-012 2.767e-011 -11.285 -10.558 0.727 (0) + AsO4-3 7.735e-021 3.540e-014 -20.112 -13.451 6.660 (0) +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -144.938 -144.211 0.727 32.22 +C(4) 4.008e-003 + CaHCO3+ 1.726e-003 1.045e-003 -2.763 -2.981 -0.218 10.08 + MgHCO3+ 1.425e-003 7.100e-004 -2.846 -3.149 -0.303 6.01 + NaHCO3 5.835e-004 3.111e-003 -3.234 -2.507 0.727 19.41 + HCO3- 1.997e-004 1.155e-004 -3.700 -3.937 -0.238 54.45 + CO2 7.201e-005 3.839e-004 -4.143 -3.416 0.727 30.26 + CaCO3 1.044e-006 5.565e-006 -5.981 -5.255 0.727 -14.60 + MgCO3 4.392e-007 2.341e-006 -6.357 -5.631 0.727 -17.09 + NaCO3- 3.868e-007 2.237e-007 -6.413 -6.650 -0.238 20.09 + CO3-2 4.175e-008 4.671e-009 -7.379 -8.331 -0.951 17.09 +Ca 4.645e-001 + Ca+2 4.621e-001 7.091e-001 -0.335 -0.149 0.186 -13.79 + CaHCO3+ 1.726e-003 1.045e-003 -2.763 -2.981 -0.218 10.08 + CaSO4 6.995e-004 3.729e-003 -3.155 -2.428 0.727 7.50 + CaCO3 1.044e-006 5.565e-006 -5.981 -5.255 0.727 -14.60 + CaOH+ 1.449e-008 7.962e-008 -7.839 -7.099 0.740 (0) + CaHSO4+ 5.172e-009 2.842e-008 -8.286 -7.546 0.740 (0) +Cl 6.642e+000 + Cl- 6.642e+000 4.165e+000 0.822 0.620 -0.203 20.27 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -45.226 -44.499 0.727 28.61 +Mg 1.619e-001 + Mg+2 1.598e-001 5.253e-001 -0.796 -0.280 0.517 -17.22 + MgHCO3+ 1.425e-003 7.100e-004 -2.846 -3.149 -0.303 6.01 + MgSO4 6.830e-004 3.641e-003 -3.166 -2.439 0.727 5.84 + MgOH+ 2.062e-006 1.290e-006 -5.686 -5.889 -0.204 (0) + MgCO3 4.392e-007 2.341e-006 -6.357 -5.631 0.727 -17.09 +Na 5.402e+000 + Na+ 5.399e+000 1.072e+001 0.732 1.030 0.298 1.77 + NaSO4- 2.747e-003 1.589e-003 -2.561 -2.799 -0.238 42.57 + NaHCO3 5.835e-004 3.111e-003 -3.234 -2.507 0.727 19.41 + NaCO3- 3.868e-007 2.237e-007 -6.413 -6.650 -0.238 20.09 + NaOH 1.377e-018 7.341e-018 -17.861 -17.134 0.727 (0) +O(0) 9.589e-005 + O2 4.794e-005 2.556e-004 -4.319 -3.592 0.727 30.40 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -141.455 -141.790 -0.335 23.12 + H2S 0.000e+000 0.000e+000 -141.511 -140.784 0.727 37.16 + S-2 0.000e+000 0.000e+000 -147.759 -148.772 -1.013 (0) +S(6) 4.725e-003 + NaSO4- 2.747e-003 1.589e-003 -2.561 -2.799 -0.238 42.57 + CaSO4 6.995e-004 3.729e-003 -3.155 -2.428 0.727 7.50 + MgSO4 6.830e-004 3.641e-003 -3.166 -2.439 0.727 5.84 + SO4-2 5.955e-004 2.957e-005 -3.225 -4.529 -1.304 24.07 + CaHSO4+ 5.172e-009 2.842e-008 -8.286 -7.546 0.740 (0) + HSO4- 6.066e-010 3.334e-009 -9.217 -8.477 0.740 42.16 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite -0.40 -4.68 -4.28 CaSO4 + Aragonite -0.14 -8.48 -8.34 CaCO3 + Calcite 0.00 -8.48 -8.48 CaCO3 + CH4(g) -141.37 -144.21 -2.84 CH4 + CO2(g) -1.96 -3.42 -1.46 CO2 + Dolomite -0.00 -17.09 -17.09 CaMg(CO3)2 + Gypsum -0.31 -4.89 -4.58 CaSO4:2H2O + H2(g) -41.40 -44.50 -3.10 H2 + H2O(g) -1.61 -0.11 1.50 H2O + H2S(g) -139.73 -147.73 -7.99 H2S + Halite 0.08 1.65 1.57 NaCl + O2(g) -0.70 -3.59 -2.89 O2 + Sulfur -104.32 -99.43 4.88 S + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 3. +------------------------------------ + + PRINT + selected_output false + EXCHANGE 1 + equilibrate with solution 1 + X 1.0 + SURFACE 1 + equilibrate solution 1 + SurfOH 0.07 600. 30. + END +------------------------------------------------------- +Beginning of initial exchange-composition calculations. +------------------------------------------------------- + +Exchange 1. + +X 1.000e+000 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + NaX 9.011e-001 9.011e-001 9.011e-001 0.298 + CaX2 4.061e-002 8.122e-002 8.122e-002 0.186 + MgX2 8.861e-003 1.772e-002 1.772e-002 0.517 + +------------------------------------------------------ +Beginning of initial surface-composition calculations. +------------------------------------------------------ + +Surface 1. + +Surf + 4.995e-002 Surface charge, eq + 2.678e-001 sigma, C/m**2 + 3.950e-002 psi, V + -1.537e+000 -F*psi/RT + 2.149e-001 exp(-F*psi/RT) + 6.000e+002 specific area, m**2/g + 1.800e+004 m**2 for 3.000e+001 g + + +Surf + 7.000e-002 moles + Mole Log + Species Moles Fraction Molality Molality + + SurfOH2+ 5.572e-002 0.796 5.572e-002 -1.254 + SurfOH 1.146e-002 0.164 1.146e-002 -1.941 + SurfOHAsO4-3 1.554e-003 0.022 1.554e-003 -2.809 + SurfHAsO4- 1.047e-003 0.015 1.047e-003 -2.980 + SurfH2AsO4 1.647e-004 0.002 1.647e-004 -3.783 + SurfO- 5.403e-005 0.001 5.403e-005 -4.267 + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 4. +------------------------------------ + + SOLUTION 0 20 x precipitation + pH 4.6 + pe 4.0 O2(g) -0.7 + temp 25. + units mmol/kgw + Ca .191625 + Mg .035797 + Na .122668 + Cl .133704 + C .01096 + S .235153 charge + EQUILIBRIUM_PHASES 0 + Dolomite 0.0 1.6 + Calcite 0.0 0.1 + CO2(g) -1.5 10. + SAVE solution 0 + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 0. 20 x precipitation + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.096e-005 1.096e-005 + Ca 1.916e-004 1.916e-004 + Cl 1.337e-004 1.337e-004 + Mg 3.580e-005 3.580e-005 + Na 1.227e-004 1.227e-004 + S 2.351e-004 2.351e-004 Charge balance + +----------------------------Description of solution---------------------------- + + pH = 4.600 + pe = 16.022 Equilibrium with O2(g) + Specific Conductance (uS/cm, 25 oC) = 83 + Density (g/cm3) = 0.99708 + Volume (L) = 1.00299 + Activity of water = 1.000 + Ionic strength = 1.037e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = -2.630e-005 + Total CO2 (mol/kg) = 1.096e-005 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 7.348e-016 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 9 + Total H = 1.110125e+002 + Total O = 5.550769e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 2.600e-005 2.512e-005 -4.585 -4.600 -0.015 0.00 + OH- 4.179e-010 4.029e-010 -9.379 -9.395 -0.016 -4.11 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -145.553 -145.553 0.000 32.22 +C(4) 1.096e-005 + CO2 1.076e-005 1.076e-005 -4.968 -4.968 0.000 30.26 + HCO3- 1.975e-007 1.906e-007 -6.704 -6.720 -0.016 24.59 + CaHCO3+ 4.061e-010 3.919e-010 -9.391 -9.407 -0.015 9.67 + MgHCO3+ 6.903e-011 6.657e-011 -10.161 -10.177 -0.016 5.48 + NaHCO3 5.658e-011 5.659e-011 -10.247 -10.247 0.000 19.41 + CO3-2 4.106e-013 3.559e-013 -12.387 -12.449 -0.062 -4.37 + CaCO3 9.631e-014 9.634e-014 -13.016 -13.016 0.000 -14.60 + MgCO3 1.013e-014 1.014e-014 -13.994 -13.994 0.000 -17.09 + NaCO3- 1.947e-016 1.879e-016 -15.711 -15.726 -0.016 -0.66 +Ca 1.916e-004 + Ca+2 1.860e-004 1.612e-004 -3.731 -3.793 -0.062 -18.14 + CaSO4 5.643e-006 5.644e-006 -5.248 -5.248 0.000 7.50 + CaHSO4+ 9.664e-010 9.319e-010 -9.015 -9.031 -0.016 (0) + CaHCO3+ 4.061e-010 3.919e-010 -9.391 -9.407 -0.015 9.67 + CaOH+ 1.104e-012 1.065e-012 -11.957 -11.973 -0.016 (0) + CaCO3 9.631e-014 9.634e-014 -13.016 -13.016 0.000 -14.60 +Cl 1.337e-004 + Cl- 1.337e-004 1.289e-004 -3.874 -3.890 -0.016 18.08 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.394 -44.394 0.000 28.61 +Mg 3.580e-005 + Mg+2 3.442e-005 2.985e-005 -4.463 -4.525 -0.062 -21.82 + MgSO4 1.378e-006 1.378e-006 -5.861 -5.861 0.000 5.84 + MgHCO3+ 6.903e-011 6.657e-011 -10.161 -10.177 -0.016 5.48 + MgOH+ 4.470e-012 4.314e-012 -11.350 -11.365 -0.015 (0) + MgCO3 1.013e-014 1.014e-014 -13.994 -13.994 0.000 -17.09 +Na 1.227e-004 + Na+ 1.225e-004 1.182e-004 -3.912 -3.927 -0.016 -1.39 + NaSO4- 1.209e-007 1.167e-007 -6.917 -6.933 -0.016 18.43 + NaHCO3 5.658e-011 5.659e-011 -10.247 -10.247 0.000 19.41 + NaCO3- 1.947e-016 1.879e-016 -15.711 -15.726 -0.016 -0.66 + NaOH 4.762e-024 4.763e-024 -23.322 -23.322 0.000 (0) +O(0) 5.111e-004 + O2 2.555e-004 2.556e-004 -3.593 -3.592 0.000 30.40 +S(-2) 0.000e+000 + H2S 0.000e+000 0.000e+000 -137.289 -137.289 0.000 37.16 + HS- 0.000e+000 0.000e+000 -139.615 -139.631 -0.016 20.60 + S-2 0.000e+000 0.000e+000 -147.886 -147.949 -0.062 (0) +S(6) 2.351e-004 + SO4-2 2.274e-004 1.970e-004 -3.643 -3.706 -0.062 14.01 + CaSO4 5.643e-006 5.644e-006 -5.248 -5.248 0.000 7.50 + MgSO4 1.378e-006 1.378e-006 -5.861 -5.861 0.000 5.84 + HSO4- 4.988e-007 4.810e-007 -6.302 -6.318 -0.016 40.28 + NaSO4- 1.209e-007 1.167e-007 -6.917 -6.933 -0.016 18.43 + CaHSO4+ 9.664e-010 9.319e-010 -9.015 -9.031 -0.016 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite -3.22 -7.50 -4.28 CaSO4 + Aragonite -7.91 -16.24 -8.34 CaCO3 + Calcite -7.76 -16.24 -8.48 CaCO3 + CH4(g) -142.71 -145.55 -2.84 CH4 + CO2(g) -3.51 -4.97 -1.46 CO2 + Dolomite -16.13 -33.22 -17.09 CaMg(CO3)2 + Gypsum -2.92 -7.50 -4.58 CaSO4:2H2O + H2(g) -41.29 -44.39 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + H2S(g) -136.24 -144.23 -7.99 H2S + Halite -9.39 -7.82 1.57 NaCl + O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000. + Sulfur -100.93 -96.05 4.88 S + + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 0. 20 x precipitation +Using pure phase assemblage 0. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +CO2(g) -1.50 -2.96 -1.46 1.000e+001 9.996e+000 -4.106e-003 +Calcite 0.00 -8.48 -8.48 1.000e-001 9.966e-002 -3.445e-004 +Dolomite 0.00 -17.09 -17.09 1.600e+000 1.599e+000 -1.359e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 7.180e-003 7.180e-003 + Ca 1.895e-003 1.895e-003 + Cl 1.337e-004 1.337e-004 + Mg 1.395e-003 1.395e-003 + Na 1.227e-004 1.227e-004 + S 2.351e-004 2.351e-004 + +----------------------------Description of solution---------------------------- + + pH = 7.042 Charge balance + pe = 13.580 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 589 + Density (g/cm3) = 0.99748 + Volume (L) = 1.00341 + Activity of water = 1.000 + Ionic strength = 9.697e-003 + Mass of water (kg) = 9.999e-001 + Total alkalinity (eq/kg) = 6.099e-003 + Total CO2 (mol/kg) = 7.180e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 4.958e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 9 + Total H = 1.110125e+002 + Total O = 5.552509e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.236e-007 1.114e-007 -6.908 -6.953 -0.045 -4.03 + H+ 9.931e-008 9.080e-008 -7.003 -7.042 -0.039 0.00 + H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -143.548 -143.547 0.001 32.22 +C(4) 7.180e-003 + HCO3- 5.921e-003 5.366e-003 -2.228 -2.270 -0.043 24.69 + CO2 1.093e-003 1.096e-003 -2.961 -2.960 0.001 30.26 + CaHCO3+ 9.015e-005 8.183e-005 -4.045 -4.087 -0.042 9.72 + MgHCO3+ 6.159e-005 5.559e-005 -4.211 -4.255 -0.044 5.53 + CaCO3 5.552e-006 5.565e-006 -5.256 -5.255 0.001 -14.60 + CO3-2 4.109e-006 2.771e-006 -5.386 -5.557 -0.171 -4.11 + MgCO3 2.336e-006 2.341e-006 -5.631 -5.631 0.001 -17.09 + NaHCO3 1.474e-006 1.477e-006 -5.832 -5.831 0.001 19.41 + NaCO3- 1.497e-009 1.356e-009 -8.825 -8.868 -0.043 -0.58 +Ca 1.895e-003 + Ca+2 1.773e-003 1.195e-003 -2.751 -2.923 -0.171 -17.93 + CaHCO3+ 9.015e-005 8.183e-005 -4.045 -4.087 -0.042 9.72 + CaSO4 2.610e-005 2.616e-005 -4.583 -4.582 0.001 7.50 + CaCO3 5.552e-006 5.565e-006 -5.256 -5.255 0.001 -14.60 + CaOH+ 2.418e-009 2.184e-009 -8.616 -8.661 -0.044 (0) + CaHSO4+ 1.729e-011 1.561e-011 -10.762 -10.807 -0.044 (0) +Cl 1.337e-004 + Cl- 1.337e-004 1.206e-004 -3.874 -3.919 -0.045 18.14 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.395 -44.394 0.001 28.61 +Mg 1.395e-003 + Mg+2 1.305e-003 8.854e-004 -2.884 -3.053 -0.169 -21.62 + MgHCO3+ 6.159e-005 5.559e-005 -4.211 -4.255 -0.044 5.53 + MgSO4 2.548e-005 2.554e-005 -4.594 -4.593 0.001 5.84 + MgCO3 2.336e-006 2.341e-006 -5.631 -5.631 0.001 -17.09 + MgOH+ 3.894e-008 3.539e-008 -7.410 -7.451 -0.041 (0) +Na 1.227e-004 + Na+ 1.211e-004 1.096e-004 -3.917 -3.960 -0.044 -1.32 + NaHCO3 1.474e-006 1.477e-006 -5.832 -5.831 0.001 19.41 + NaSO4- 7.456e-008 6.757e-008 -7.127 -7.170 -0.043 18.60 + NaCO3- 1.497e-009 1.356e-009 -8.825 -8.868 -0.043 -0.58 + NaOH 1.218e-021 1.221e-021 -20.914 -20.913 0.001 (0) +O(0) 5.111e-004 + O2 2.556e-004 2.561e-004 -3.593 -3.592 0.001 30.40 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -142.234 -142.279 -0.045 20.67 + H2S 0.000e+000 0.000e+000 -142.380 -142.379 0.001 37.16 + S-2 0.000e+000 0.000e+000 -147.982 -148.155 -0.173 (0) +S(6) 2.351e-004 + SO4-2 1.834e-004 1.231e-004 -3.737 -3.910 -0.173 14.26 + CaSO4 2.610e-005 2.616e-005 -4.583 -4.582 0.001 7.50 + MgSO4 2.548e-005 2.554e-005 -4.594 -4.593 0.001 5.84 + NaSO4- 7.456e-008 6.757e-008 -7.127 -7.170 -0.043 18.60 + HSO4- 1.203e-009 1.086e-009 -8.920 -8.964 -0.044 40.34 + CaHSO4+ 1.729e-011 1.561e-011 -10.762 -10.807 -0.044 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite -2.55 -6.83 -4.28 CaSO4 + Aragonite -0.14 -8.48 -8.34 CaCO3 + Calcite 0.00 -8.48 -8.48 CaCO3 + CH4(g) -140.70 -143.55 -2.84 CH4 + CO2(g) -1.50 -2.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. + Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 + Gypsum -2.25 -6.83 -4.58 CaSO4:2H2O + H2(g) -41.29 -44.39 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + H2S(g) -141.33 -149.32 -7.99 H2S + Halite -9.45 -7.88 1.57 NaCl + O2(g) -0.70 -3.59 -2.89 O2 + Sulfur -106.02 -101.13 4.88 S + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 5. +------------------------------------ + + PRINT + selected_output true + status false + ADVECTION + cells 1 + shifts 200 + print_frequency 200 + USER_GRAPH 1 Example 14 + -headings PV As(ppb) Ca(M) Mg(M) Na(M) pH + -chart_title "Chemical Evolution of the Central Oklahoma Aquifer" + -axis_titles "Pore volumes or shift number" "Log(Concentration, in ppb or molal)" "pH" + -axis_scale x_axis 0 200 + -axis_scale y_axis 1e-6 100 auto auto Log + 10 GRAPH_X STEP_NO + 20 GRAPH_Y TOT("As") * 74.92e6, TOT("Ca"), TOT("Mg"), TOT("Na") + 30 GRAPH_SY -LA("H+") + END +------------------------------------ +Beginning of advection calculations. +------------------------------------ + +Beginning of advection time step 1, cumulative pore volumes 1.000000. +Beginning of advection time step 2, cumulative pore volumes 2.000000. +Beginning of advection time step 3, cumulative pore volumes 3.000000. +Beginning of advection time step 4, cumulative pore volumes 4.000000. +Beginning of advection time step 5, cumulative pore volumes 5.000000. +Beginning of advection time step 6, cumulative pore volumes 6.000000. +Beginning of advection time step 7, cumulative pore volumes 7.000000. +Beginning of advection time step 8, cumulative pore volumes 8.000000. +Beginning of advection time step 9, cumulative pore volumes 9.000000. +Beginning of advection time step 10, cumulative pore volumes 10.000000. +Beginning of advection time step 11, cumulative pore volumes 11.000000. +Beginning of advection time step 12, cumulative pore volumes 12.000000. +Beginning of advection time step 13, cumulative pore volumes 13.000000. +Beginning of advection time step 14, cumulative pore volumes 14.000000. +Beginning of advection time step 15, cumulative pore volumes 15.000000. +Beginning of advection time step 16, cumulative pore volumes 16.000000. +Beginning of advection time step 17, cumulative pore volumes 17.000000. +Beginning of advection time step 18, cumulative pore volumes 18.000000. +Beginning of advection time step 19, cumulative pore volumes 19.000000. +Beginning of advection time step 20, cumulative pore volumes 20.000000. +Beginning of advection time step 21, cumulative pore volumes 21.000000. +Beginning of advection time step 22, cumulative pore volumes 22.000000. +Beginning of advection time step 23, cumulative pore volumes 23.000000. +Beginning of advection time step 24, cumulative pore volumes 24.000000. +Beginning of advection time step 25, cumulative pore volumes 25.000000. +Beginning of advection time step 26, cumulative pore volumes 26.000000. +Beginning of advection time step 27, cumulative pore volumes 27.000000. +Beginning of advection time step 28, cumulative pore volumes 28.000000. +Beginning of advection time step 29, cumulative pore volumes 29.000000. +Beginning of advection time step 30, cumulative pore volumes 30.000000. +Beginning of advection time step 31, cumulative pore volumes 31.000000. +Beginning of advection time step 32, cumulative pore volumes 32.000000. +Beginning of advection time step 33, cumulative pore volumes 33.000000. +Beginning of advection time step 34, cumulative pore volumes 34.000000. +Beginning of advection time step 35, cumulative pore volumes 35.000000. +Beginning of advection time step 36, cumulative pore volumes 36.000000. +Beginning of advection time step 37, cumulative pore volumes 37.000000. +Beginning of advection time step 38, cumulative pore volumes 38.000000. +Beginning of advection time step 39, cumulative pore volumes 39.000000. +Beginning of advection time step 40, cumulative pore volumes 40.000000. +Beginning of advection time step 41, cumulative pore volumes 41.000000. +Beginning of advection time step 42, cumulative pore volumes 42.000000. +Beginning of advection time step 43, cumulative pore volumes 43.000000. +Beginning of advection time step 44, cumulative pore volumes 44.000000. +Beginning of advection time step 45, cumulative pore volumes 45.000000. +Beginning of advection time step 46, cumulative pore volumes 46.000000. +Beginning of advection time step 47, cumulative pore volumes 47.000000. +Beginning of advection time step 48, cumulative pore volumes 48.000000. +Beginning of advection time step 49, cumulative pore volumes 49.000000. +Beginning of advection time step 50, cumulative pore volumes 50.000000. +Beginning of advection time step 51, cumulative pore volumes 51.000000. +Beginning of advection time step 52, cumulative pore volumes 52.000000. +Beginning of advection time step 53, cumulative pore volumes 53.000000. +Beginning of advection time step 54, cumulative pore volumes 54.000000. +Beginning of advection time step 55, cumulative pore volumes 55.000000. +Beginning of advection time step 56, cumulative pore volumes 56.000000. +Beginning of advection time step 57, cumulative pore volumes 57.000000. +Beginning of advection time step 58, cumulative pore volumes 58.000000. +Beginning of advection time step 59, cumulative pore volumes 59.000000. +Beginning of advection time step 60, cumulative pore volumes 60.000000. +Beginning of advection time step 61, cumulative pore volumes 61.000000. +Beginning of advection time step 62, 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advection time step 76, cumulative pore volumes 76.000000. +Beginning of advection time step 77, cumulative pore volumes 77.000000. +Beginning of advection time step 78, cumulative pore volumes 78.000000. +Beginning of advection time step 79, cumulative pore volumes 79.000000. +Beginning of advection time step 80, cumulative pore volumes 80.000000. +Beginning of advection time step 81, cumulative pore volumes 81.000000. +Beginning of advection time step 82, cumulative pore volumes 82.000000. +Beginning of advection time step 83, cumulative pore volumes 83.000000. +Beginning of advection time step 84, cumulative pore volumes 84.000000. +Beginning of advection time step 85, cumulative pore volumes 85.000000. +Beginning of advection time step 86, cumulative pore volumes 86.000000. +Beginning of advection time step 87, cumulative pore volumes 87.000000. +Beginning of advection time step 88, cumulative pore volumes 88.000000. +Beginning of advection time step 89, cumulative pore volumes 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103, cumulative pore volumes 103.000000. +Beginning of advection time step 104, cumulative pore volumes 104.000000. +Beginning of advection time step 105, cumulative pore volumes 105.000000. +Beginning of advection time step 106, cumulative pore volumes 106.000000. +Beginning of advection time step 107, cumulative pore volumes 107.000000. +Beginning of advection time step 108, cumulative pore volumes 108.000000. +Beginning of advection time step 109, cumulative pore volumes 109.000000. +Beginning of advection time step 110, cumulative pore volumes 110.000000. +Beginning of advection time step 111, cumulative pore volumes 111.000000. +Beginning of advection time step 112, cumulative pore volumes 112.000000. +Beginning of advection time step 113, cumulative pore volumes 113.000000. +Beginning of advection time step 114, cumulative pore volumes 114.000000. +Beginning of advection time step 115, cumulative pore volumes 115.000000. +Beginning of advection time step 116, cumulative pore volumes 116.000000. +Beginning of advection time step 117, cumulative pore volumes 117.000000. +Beginning of advection time step 118, cumulative pore volumes 118.000000. +Beginning of advection time step 119, cumulative pore volumes 119.000000. +Beginning of advection time step 120, cumulative pore volumes 120.000000. +Beginning of advection time step 121, cumulative pore volumes 121.000000. +Beginning of advection time step 122, cumulative pore volumes 122.000000. +Beginning of advection time step 123, cumulative pore volumes 123.000000. +Beginning of advection time step 124, cumulative pore volumes 124.000000. +Beginning of advection time step 125, cumulative pore volumes 125.000000. +Beginning of advection time step 126, cumulative pore volumes 126.000000. +Beginning of advection time step 127, cumulative pore volumes 127.000000. +Beginning of advection time step 128, cumulative pore volumes 128.000000. +Beginning of advection time step 129, cumulative pore volumes 129.000000. 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pore volumes 156.000000. +Beginning of advection time step 157, cumulative pore volumes 157.000000. +Beginning of advection time step 158, cumulative pore volumes 158.000000. +Beginning of advection time step 159, cumulative pore volumes 159.000000. +Beginning of advection time step 160, cumulative pore volumes 160.000000. +Beginning of advection time step 161, cumulative pore volumes 161.000000. +Beginning of advection time step 162, cumulative pore volumes 162.000000. +Beginning of advection time step 163, cumulative pore volumes 163.000000. +Beginning of advection time step 164, cumulative pore volumes 164.000000. +Beginning of advection time step 165, cumulative pore volumes 165.000000. +Beginning of advection time step 166, cumulative pore volumes 166.000000. +Beginning of advection time step 167, cumulative pore volumes 167.000000. +Beginning of advection time step 168, cumulative pore volumes 168.000000. +Beginning of advection time step 169, cumulative pore volumes 169.000000. 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time step 183, cumulative pore volumes 183.000000. +Beginning of advection time step 184, cumulative pore volumes 184.000000. +Beginning of advection time step 185, cumulative pore volumes 185.000000. +Beginning of advection time step 186, cumulative pore volumes 186.000000. +Beginning of advection time step 187, cumulative pore volumes 187.000000. +Beginning of advection time step 188, cumulative pore volumes 188.000000. +Beginning of advection time step 189, cumulative pore volumes 189.000000. +Beginning of advection time step 190, cumulative pore volumes 190.000000. +Beginning of advection time step 191, cumulative pore volumes 191.000000. +Beginning of advection time step 192, cumulative pore volumes 192.000000. +Beginning of advection time step 193, cumulative pore volumes 193.000000. +Beginning of advection time step 194, cumulative pore volumes 194.000000. +Beginning of advection time step 195, cumulative pore volumes 195.000000. +Beginning of advection time step 196, cumulative pore volumes 196.000000. +Beginning of advection time step 197, cumulative pore volumes 197.000000. +Beginning of advection time step 198, cumulative pore volumes 198.000000. +Beginning of advection time step 199, cumulative pore volumes 199.000000. +Beginning of advection time step 200, cumulative pore volumes 200.000000. + +Cell 1. + +Using solution 1. Solution after simulation 4. +Using exchange 1. Exchange assemblage after simulation 5. +Using surface 1. +Using pure phase assemblage 1. Pure-phase assemblage after simulation 5. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Calcite -0.00 -8.48 -8.48 0.000e+000 0 0.000e+000 +Dolomite 0.00 -17.09 -17.09 1.568e+000 1.568e+000 3.563e-007 + +------------------------------Surface composition------------------------------ + +Surf + 2.228e-003 Surface charge, eq + 1.195e-002 sigma, C/m**2 + 4.652e-002 psi, V + -1.811e+000 -F*psi/RT + 1.636e-001 exp(-F*psi/RT) + 6.000e+002 specific area, m**2/g + 1.800e+004 m**2 for 3.000e+001 g + + +Surf + 7.000e-002 moles + Mole Log + Species Moles Fraction Molality Molality + + SurfOH 4.915e-002 0.702 4.916e-002 -1.308 + SurfOH2+ 1.425e-002 0.204 1.425e-002 -1.846 + SurfO- 3.885e-003 0.056 3.886e-003 -2.411 + SurfOHAsO4-3 2.709e-003 0.039 2.709e-003 -2.567 + SurfHAsO4- 5.095e-006 0.000 5.095e-006 -5.293 + SurfH2AsO4 4.778e-008 0.000 4.779e-008 -7.321 + +-----------------------------Exchange composition------------------------------ + +X 1.000e+000 mol + + Equiv- Equivalent Log + Species Moles alents Fraction Gamma + + CaX2 3.393e-001 6.786e-001 6.786e-001 -0.171 + MgX2 1.602e-001 3.204e-001 3.204e-001 -0.169 + NaX 9.469e-004 9.469e-004 9.469e-004 -0.044 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + As 4.412e-010 4.412e-010 + C 7.179e-003 7.179e-003 + Ca 1.882e-003 1.881e-003 + Cl 1.337e-004 1.337e-004 + Mg 1.408e-003 1.408e-003 + Na 1.227e-004 1.227e-004 + S 2.351e-004 2.351e-004 + +----------------------------Description of solution---------------------------- + + pH = 7.042 Charge balance + pe = 13.581 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 589 + Density (g/cm3) = 0.99748 + Volume (L) = 1.00341 + Activity of water = 1.000 + Ionic strength = 9.695e-003 + Mass of water (kg) = 9.999e-001 + Total alkalinity (eq/kg) = 6.097e-003 + Total CO2 (mol/kg) = 7.179e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 6.577e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 13 + Total H = 1.110125e+002 + Total O = 5.552509e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.235e-007 1.114e-007 -6.908 -6.953 -0.045 -4.03 + H+ 9.940e-008 9.088e-008 -7.003 -7.042 -0.039 0.00 + H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 18.07 +As 4.412e-010 + HAsO4-2 2.739e-010 1.823e-010 -9.562 -9.739 -0.177 (0) + H2AsO4- 1.673e-010 1.511e-010 -9.777 -9.821 -0.044 (0) + AsO4-3 1.586e-014 6.342e-015 -13.800 -14.198 -0.398 (0) + H3AsO4 2.380e-015 2.386e-015 -14.623 -14.622 0.001 (0) +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -143.548 -143.547 0.001 32.22 +C(4) 7.179e-003 + HCO3- 5.920e-003 5.365e-003 -2.228 -2.270 -0.043 24.69 + CO2 1.094e-003 1.096e-003 -2.961 -2.960 0.001 30.26 + CaHCO3+ 8.949e-005 8.123e-005 -4.048 -4.090 -0.042 9.72 + MgHCO3+ 6.214e-005 5.610e-005 -4.207 -4.251 -0.044 5.53 + CaCO3 5.507e-006 5.519e-006 -5.259 -5.258 0.001 -14.60 + CO3-2 4.104e-006 2.769e-006 -5.387 -5.558 -0.171 -4.11 + MgCO3 2.355e-006 2.361e-006 -5.628 -5.627 0.001 -17.09 + NaHCO3 1.473e-006 1.477e-006 -5.832 -5.831 0.001 19.41 + NaCO3- 1.495e-009 1.355e-009 -8.825 -8.868 -0.043 -0.58 +Ca 1.882e-003 + Ca+2 1.761e-003 1.187e-003 -2.754 -2.926 -0.171 -17.93 + CaHCO3+ 8.949e-005 8.123e-005 -4.048 -4.090 -0.042 9.72 + CaSO4 2.591e-005 2.597e-005 -4.587 -4.586 0.001 7.50 + CaCO3 5.507e-006 5.519e-006 -5.259 -5.258 0.001 -14.60 + CaOH+ 2.399e-009 2.167e-009 -8.620 -8.664 -0.044 (0) + CaHSO4+ 1.717e-011 1.551e-011 -10.765 -10.809 -0.044 (0) +Cl 1.337e-004 + Cl- 1.337e-004 1.206e-004 -3.874 -3.919 -0.045 18.14 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.395 -44.394 0.001 28.61 +Mg 1.408e-003 + Mg+2 1.317e-003 8.936e-004 -2.880 -3.049 -0.169 -21.62 + MgHCO3+ 6.214e-005 5.610e-005 -4.207 -4.251 -0.044 5.53 + MgSO4 2.572e-005 2.577e-005 -4.590 -4.589 0.001 5.84 + MgCO3 2.355e-006 2.361e-006 -5.628 -5.627 0.001 -17.09 + MgOH+ 3.927e-008 3.569e-008 -7.406 -7.447 -0.041 (0) +Na 1.227e-004 + Na+ 1.211e-004 1.096e-004 -3.917 -3.960 -0.044 -1.32 + NaHCO3 1.473e-006 1.477e-006 -5.832 -5.831 0.001 19.41 + NaSO4- 7.456e-008 6.757e-008 -7.127 -7.170 -0.043 18.60 + NaCO3- 1.495e-009 1.355e-009 -8.825 -8.868 -0.043 -0.58 + NaOH 1.217e-021 1.220e-021 -20.915 -20.914 0.001 (0) +O(0) 5.111e-004 + O2 2.556e-004 2.561e-004 -3.593 -3.592 0.001 30.40 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -142.233 -142.278 -0.045 20.67 + H2S 0.000e+000 0.000e+000 -142.379 -142.378 0.001 37.16 + S-2 0.000e+000 0.000e+000 -147.982 -148.155 -0.173 (0) +S(6) 2.351e-004 + SO4-2 1.834e-004 1.230e-004 -3.737 -3.910 -0.173 14.26 + CaSO4 2.591e-005 2.597e-005 -4.587 -4.586 0.001 7.50 + MgSO4 2.572e-005 2.577e-005 -4.590 -4.589 0.001 5.84 + NaSO4- 7.456e-008 6.757e-008 -7.127 -7.170 -0.043 18.60 + HSO4- 1.204e-009 1.087e-009 -8.919 -8.964 -0.044 40.34 + CaHSO4+ 1.717e-011 1.551e-011 -10.765 -10.809 -0.044 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite -2.56 -6.84 -4.28 CaSO4 + Aragonite -0.15 -8.48 -8.34 CaCO3 + Calcite -0.00 -8.48 -8.48 CaCO3 + CH4(g) -140.70 -143.55 -2.84 CH4 + CO2(g) -1.50 -2.96 -1.46 CO2 + Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 + Gypsum -2.25 -6.84 -4.58 CaSO4:2H2O + H2(g) -41.29 -44.39 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + H2S(g) -141.33 -149.32 -7.99 H2S + Halite -9.45 -7.88 1.57 NaCl + O2(g) -0.70 -3.59 -2.89 O2 + Sulfur -106.02 -101.13 4.88 S + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 6. +------------------------------------ + +------------------------------- +End of Run after 1.012 Seconds. +------------------------------- + diff --git a/phreeqc3-examples/examples_pc/ex14.sel b/phreeqc3-examples/examples_pc/ex14.sel new file mode 100644 index 00000000..05b0fa10 --- /dev/null +++ b/phreeqc3-examples/examples_pc/ex14.sel @@ -0,0 +1,202 @@ + step m_Ca m_Mg m_Na umol_As pH mmol_sorbedAs + 1 4.6453e-001 1.6192e-001 5.4020e+000 2.5000e-002 5.9357e+000 0.0000e+000 + 1 3.0943e-004 2.2001e-004 9.3424e-002 2.2422e-003 7.2906e+000 2.7655e+000 + 2 2.6159e-005 1.7418e-005 2.2725e-002 2.8286e-001 8.7231e+000 2.7652e+000 + 3 1.4677e-005 9.0598e-006 1.4460e-002 1.6324e+000 9.1924e+000 2.7636e+000 + 4 1.2943e-005 7.7962e-006 1.2497e-002 2.6548e+000 9.3254e+000 2.7610e+000 + 5 1.2579e-005 7.5316e-006 1.1727e-002 3.0534e+000 9.3635e+000 2.7579e+000 + 6 1.2623e-005 7.5661e-006 1.1340e-002 3.0976e+000 9.3667e+000 2.7548e+000 + 7 1.2835e-005 7.7226e-006 1.1107e-002 2.9842e+000 9.3555e+000 2.7518e+000 + 8 1.3126e-005 7.9378e-006 1.0942e-002 2.8118e+000 9.3383e+000 2.7490e+000 + 9 1.3462e-005 8.1851e-006 1.0812e-002 2.6241e+000 9.3186e+000 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2.7142e+000 + 190 1.8805e-003 1.4087e-003 1.2272e-004 4.4116e-004 7.0415e+000 2.7142e+000 + 191 1.8806e-003 1.4086e-003 1.2272e-004 4.4116e-004 7.0415e+000 2.7142e+000 + 192 1.8807e-003 1.4085e-003 1.2271e-004 4.4117e-004 7.0415e+000 2.7142e+000 + 193 1.8808e-003 1.4084e-003 1.2271e-004 4.4117e-004 7.0415e+000 2.7142e+000 + 194 1.8809e-003 1.4083e-003 1.2271e-004 4.4118e-004 7.0415e+000 2.7142e+000 + 195 1.8810e-003 1.4082e-003 1.2270e-004 4.4118e-004 7.0415e+000 2.7142e+000 + 196 1.8811e-003 1.4081e-003 1.2270e-004 4.4118e-004 7.0415e+000 2.7142e+000 + 197 1.8812e-003 1.4080e-003 1.2270e-004 4.4119e-004 7.0415e+000 2.7142e+000 + 198 1.8813e-003 1.4079e-003 1.2270e-004 4.4119e-004 7.0415e+000 2.7142e+000 + 199 1.8814e-003 1.4078e-003 1.2270e-004 4.4119e-004 7.0415e+000 2.7142e+000 + 200 1.8815e-003 1.4077e-003 1.2269e-004 4.4120e-004 7.0415e+000 2.7142e+000 diff --git a/phreeqc3-examples/examples_pc/ex15.out b/phreeqc3-examples/examples_pc/ex15.out new file mode 100644 index 00000000..b1942c95 --- /dev/null +++ b/phreeqc3-examples/examples_pc/ex15.out @@ -0,0 +1,218 @@ + Input file: ..\examples\ex15 + Output file: ex15.out +Database file: ..\examples\ex15.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Example 15.--1D Transport: Kinetic Biodegradation, Cell Growth, and Sorption + *********** + PLEASE NOTE: This problem requires database file ex15.dat!! + *********** + PRINT + reset false + status false + SOLUTION 0 Pulse solution with NTA and cobalt + units umol/L + pH 6 + C .49 + O(0) 62.5 + Nta 5.23 + Co 5.23 + Na 1000 + Cl 1000 + SOLUTION 1-10 Background solution initially filling column + units umol/L + pH 6 + C .49 + O(0) 62.5 + Na 1000 + Cl 1000 + COPY solution 0 100 # for use later on, and in + COPY solution 1 101 # 20 cells model + END + RATES Rate expressions for the four kinetic reactions + HNTA-2 + start + 10 Ks = 7.64e-7 + 20 Ka = 6.25e-6 + 30 qm = 1.407e-3/3600 + 40 f1 = MOL("HNta-2")/(Ks + MOL("HNta-2")) + 50 f2 = MOL("O2")/(Ka + MOL("O2")) + 60 rate = -qm * KIN("Biomass") * f1 * f2 + 70 moles = rate * TIME + 80 PUT(rate, 1) # save the rate for use in Biomass rate calculation + 90 SAVE moles + end + Biomass + start + 10 Y = 65.14 + 20 b = 0.00208/3600 + 30 rate = GET(1) # uses rate calculated in HTNA-2 rate calculation + 40 rate = -Y*rate -b*M + 50 moles = -rate * TIME + 60 if (M + moles) < 0 then moles = -M + 70 SAVE moles + end + Co_sorption + start + 10 km = 1/3600 + 20 kd = 5.07e-3 + 30 solids = 3.75e3 + 40 rate = -km*(MOL("Co+2") - (M/solids)/kd) + 50 moles = rate * TIME + 60 if (M - moles) < 0 then moles = M + 70 SAVE moles + end + CoNta_sorption + start + 10 km = 1/3600 + 20 kd = 5.33e-4 + 30 solids = 3.75e3 + 40 rate = -km*(MOL("CoNta-") - (M/solids)/kd) + 50 moles = rate * TIME + 60 if (M - moles) < 0 then moles = M + 70 SAVE moles + end + KINETICS 1-10 Four kinetic reactions for all cells + HNTA-2 + formula C -3.12 H -1.968 O -4.848 N -0.424 Nta 1. + Biomass + formula H 0.0 + m 1.36e-4 + Co_sorption + formula CoCl2 + m 0.0 + tol 1e-11 + CoNta_sorption + formula NaCoNta + m 0.0 + tol 1e-11 + COPY kinetics 1 101 # to use with 20 cells + END + SELECTED_OUTPUT + file ex15.sel + molalities Nta-3 CoNta- HNta-2 Co+2 + USER_PUNCH + headings hours Co_sorb CoNta_sorb Biomass + start + 10 punch TOTAL_TIME/3600 + 3600/2/3600 + 20 punch KIN("Co_sorption")/3.75e3 + 30 punch KIN("CoNta_sorption")/3.75e3 + 40 punch KIN("Biomass") + USER_GRAPH 1 Example 15 + -headings 10_cells: Co+2 CoNTA- HNTA-2 pH + -chart_title "Kinetic Biodegradation, Cell Growth, and Sorption: Dissolved Species" + -axis_titles "Time, in hours" "Micromoles per kilogram water" "pH" + -axis_scale x_axis 0 75 + -axis_scale y_axis 0 4 + -axis_scale secondary_y_axis 5.799 6.8 0.2 0.1 + -plot_concentration_vs t + -start + 10 x = TOTAL_TIME/3600 + 3600/2/3600 + 20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0 + 30 PLOT_XY x, MOL("Co+2") * 1e6, color = Red, line_width = 0, symbol_size = 4 + 40 PLOT_XY x, MOL("CoNta-") * 1e6, color = Green, line_width = 0, symbol_size = 4 + 50 PLOT_XY x, MOL("HNta-2") * 1e6, color = Blue, line_width = 0, symbol_size = 4 + 60 PLOT_XY x, -LA("H+"), y-axis = 2, color = Magenta, line_width = 0, symbol_size = 4 + -end + USER_GRAPH 2 Example 15 + -headings 10_cells: Co+2 CoNTA- Biomass + -chart_title "Kinetic Biodegradation, Cell Growth, and Sorption: Sorbed Species" + -axis_titles "Time, in hours" "Nanomoles per kilogram water" "Biomass, in milligrams per liter" + -axis_scale x_axis 0 75 + -axis_scale y_axis 0 2 + -axis_scale secondary_y_axis 0 0.4 + -plot_concentration_vs t + -start + 10 x = TOTAL_TIME/3600 + 3600/2/3600 + 20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0 + 30 PLOT_XY x, KIN("Co_sorption") / 3.75e3 * 1e9, color = Red, line_width = 0, symbol_size = 4 + 40 PLOT_XY x, KIN("CoNta_sorption") / 3.75e3 * 1e9, color = Green, line_width = 0, symbol_size = 4 + 50 PLOT_XY x, KIN("Biomass") * 1e3, y-axis = 2, color = Magenta, line_width = 0, symbol_size = 4 + -end -end + TRANSPORT First 20 hours have NTA and cobalt in infilling solution + cells 10 + lengths 1 + shifts 20 + time_step 3600 + flow_direction forward + boundary_conditions flux flux + dispersivities .05 + correct_disp true + diffusion_coefficient 0.0 + punch_cells 10 + punch_frequency 1 + print_cells 10 + print_frequency 5 + COPY solution 101 0 # initial column solution becomes influent +WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 10. +WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10. + END + TRANSPORT Last 55 hours with background infilling solution + shifts 55 + COPY cell 100 0 # for the 20 cell model... + COPY cell 101 1-20 + END + USER_PUNCH + start + 10 punch TOTAL_TIME/3600 + 3600/4/3600 + 20 punch KIN("Co_sorption")/3.75e3 + 30 punch KIN("CoNta_sorption")/3.75e3 + 40 punch KIN("Biomass") + end + USER_GRAPH 1 + -headings 20_cells: Co+2 CoNTA- HNTA-2 pH + -start + 10 x = TOTAL_TIME/3600 + 3600/4/3600 + 20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0 + 30 PLOT_XY x, MOL("Co+2") * 1e6, color = Red, symbol_size = 0 + 40 PLOT_XY x, MOL("CoNta-") * 1e6, color = Green, symbol_size = 0 + 50 PLOT_XY x, MOL("HNta-2") * 1e6, color = Blue, symbol_size = 0 + 60 PLOT_XY x, -LA("H+"), y-axis = 2, color = Magenta, symbol_size = 0 + -end + USER_GRAPH 2 + -headings 20_cells: Co+2 CoNTA- Biomass + -start + 10 x = TOTAL_TIME/3600 + 3600/4/3600 + 20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0 + 30 PLOT_XY x, KIN("Co_sorption") / 3.75e3 * 1e9, color = Red, symbol_size = 0 + 40 PLOT_XY x, KIN("CoNta_sorption") / 3.75e3 * 1e9, color = Green, symbol_size = 0 + 60 PLOT_XY x, KIN("Biomass") * 1e3, y-axis = 2, color = Magenta, symbol_size = 0 + -end + TRANSPORT First 20 hours have NTA and cobalt in infilling solution + cells 20 + lengths 0.5 + shifts 40 + initial_time 0 + time_step 1800 + flow_direction forward + boundary_conditions flux flux + dispersivities .05 + correct_disp true + diffusion_coefficient 0.0 + punch_cells 20 + punch_frequency 2 + print_cells 20 + print_frequency 10 + COPY cell 101 0 +WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20. +WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. + END +WARNING: USER_PUNCH: Headings count doesn't match number of calls to PUNCH. + + TRANSPORT Last 55 hours with background infilling solution + shifts 110 + END +-------------------------------- +End of Run after 14.903 Seconds. +-------------------------------- + diff --git a/phreeqc3-examples/examples_pc/ex15.sel b/phreeqc3-examples/examples_pc/ex15.sel new file mode 100644 index 00000000..415010bb --- /dev/null +++ b/phreeqc3-examples/examples_pc/ex15.sel @@ -0,0 +1,155 @@ + sim state soln dist_x time step pH pe m_Nta-3 m_CoNta- m_HNta-2 m_Co+2 hours Co_sorb CoNta_sorb Biomass + 1 transp 10 9.5 0 0 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 5.0000e-001 0.0000e+000 0.0000e+000 0.0000e+000 + 1 transp 10 9.5 3600 1 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 1.5000e+000 0.0000e+000 0.0000e+000 1.3572e-004 + 1 transp 10 9.5 7200 2 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 2.5000e+000 0.0000e+000 0.0000e+000 1.3544e-004 + 1 transp 10 9.5 10800 3 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 3.5000e+000 0.0000e+000 0.0000e+000 1.3515e-004 + 1 transp 10 9.5 14400 4 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 4.5000e+000 0.0000e+000 0.0000e+000 1.3487e-004 + 1 transp 10 9.5 18000 5 6 14.3937 4.1636e-017 4.8355e-019 8.3075e-013 2.3172e-014 5.5000e+000 6.1781e-018 1.4377e-022 1.3459e-004 + 1 transp 10 9.5 21600 6 6.00019 14.3935 5.3586e-015 7.6671e-015 1.0687e-010 2.8548e-012 6.5000e+000 1.0994e-015 2.6066e-018 1.3431e-004 + 1 transp 10 9.5 25200 7 6.00441 14.3893 1.1039e-013 3.4338e-012 2.1803e-009 6.2065e-011 7.5000e+000 2.2731e-014 9.7753e-016 1.3406e-004 + 1 transp 10 9.5 28800 8 6.03587 14.3576 8.7248e-013 1.8088e-010 1.6028e-008 4.1366e-010 8.5000e+000 1.5703e-013 4.8045e-014 1.3399e-004 + 1 transp 10 9.5 32400 9 6.12883 14.264 3.7779e-012 1.9561e-009 5.6030e-008 1.0331e-009 9.5000e+000 4.8525e-013 5.5433e-013 1.3445e-004 + 1 transp 10 9.5 36000 10 6.2369 14.1549 9.6448e-012 8.0004e-009 1.1153e-007 1.6551e-009 1.0500e+001 9.8421e-013 2.4608e-012 1.3556e-004 + 1 transp 10 9.5 39600 11 6.30614 14.0851 1.5152e-011 2.0272e-008 1.4940e-007 2.6695e-009 1.1500e+001 1.7623e-012 6.7849e-012 1.3707e-004 + 1 transp 10 9.5 43200 12 6.35376 14.0371 1.9799e-011 4.1065e-008 1.7494e-007 4.1384e-009 1.2500e+001 2.9364e-012 1.4662e-011 1.3886e-004 + 1 transp 10 9.5 46800 13 6.3909 13.9998 2.3996e-011 7.2616e-008 1.9464e-007 6.0380e-009 1.3500e+001 4.6059e-012 2.7261e-011 1.4085e-004 + 1 transp 10 9.5 50400 14 6.4217 13.9688 2.7923e-011 1.1683e-007 2.1099e-007 8.3484e-009 1.4500e+001 6.8561e-012 4.5675e-011 1.4301e-004 + 1 transp 10 9.5 54000 15 6.44804 13.9423 3.1619e-011 1.7515e-007 2.2486e-007 1.1052e-008 1.5500e+001 9.7615e-012 7.0827e-011 1.4533e-004 + 1 transp 10 9.5 57600 16 6.47097 13.9193 3.5087e-011 2.4844e-007 2.3669e-007 1.4128e-008 1.6500e+001 1.3385e-011 1.0340e-010 1.4778e-004 + 1 transp 10 9.5 61200 17 6.49117 13.8989 3.8321e-011 3.3699e-007 2.4675e-007 1.7546e-008 1.7500e+001 1.7779e-011 1.4381e-010 1.5036e-004 + 1 transp 10 9.5 64800 18 6.50914 13.8808 4.1316e-011 4.4051e-007 2.5526e-007 2.1274e-008 1.8500e+001 2.2982e-011 1.9215e-010 1.5306e-004 + 1 transp 10 9.5 68400 19 6.52519 13.8647 4.4065e-011 5.5820e-007 2.6236e-007 2.5276e-008 1.9500e+001 2.9022e-011 2.4826e-010 1.5586e-004 + 1 transp 10 9.5 72000 20 6.53959 13.8502 4.6562e-011 6.8880e-007 2.6819e-007 2.9517e-008 2.0500e+001 3.5915e-011 3.1170e-010 1.5876e-004 + 2 transp 10 9.5 72000 0 6.53959 13.8502 4.6562e-011 6.8880e-007 2.6819e-007 2.9517e-008 2.0500e+001 0.0000e+000 0.0000e+000 0.0000e+000 + 2 transp 10 9.5 75600 1 6.55254 13.8371 4.8804e-011 8.3068e-007 2.7284e-007 3.3961e-008 2.1500e+001 4.3669e-011 3.8179e-010 1.6174e-004 + 2 transp 10 9.5 79200 2 6.56419 13.8254 5.0791e-011 9.8198e-007 2.7644e-007 3.8576e-008 2.2500e+001 5.2280e-011 4.5769e-010 1.6481e-004 + 2 transp 10 9.5 82800 3 6.57469 13.8148 5.2526e-011 1.1406e-006 2.7905e-007 4.3329e-008 2.3500e+001 6.1739e-011 5.3842e-010 1.6796e-004 + 2 transp 10 9.5 86400 4 6.58413 13.8053 5.4012e-011 1.3046e-006 2.8077e-007 4.8193e-008 2.4500e+001 7.2027e-011 6.2293e-010 1.7117e-004 + 2 transp 10 9.5 90000 5 6.59263 13.7967 5.5256e-011 1.4717e-006 2.8168e-007 5.3142e-008 2.5500e+001 8.3123e-011 7.1013e-010 1.7444e-004 + 2 transp 10 9.5 93600 6 6.60028 13.789 5.6269e-011 1.6400e-006 2.8183e-007 5.8153e-008 2.6500e+001 9.4998e-011 7.9893e-010 1.7778e-004 + 2 transp 10 9.5 97200 7 6.60754 13.7817 5.7056e-011 1.8075e-006 2.8103e-007 6.3208e-008 2.7500e+001 1.0762e-010 8.8826e-010 1.8116e-004 + 2 transp 10 9.5 100800 8 6.61795 13.7713 5.7637e-011 1.9718e-006 2.7717e-007 6.8258e-008 2.8500e+001 1.2096e-010 9.7697e-010 1.8457e-004 + 2 transp 10 9.5 104400 9 6.64212 13.7473 5.8212e-011 2.1299e-006 2.6478e-007 7.3002e-008 2.9500e+001 1.3490e-010 1.0636e-009 1.8791e-004 + 2 transp 10 9.5 108000 10 6.6795 13.7103 5.8949e-011 2.2783e-006 2.4602e-007 7.7114e-008 3.0500e+001 1.4924e-010 1.1465e-009 1.9109e-004 + 2 transp 10 9.5 111600 11 6.69156 13.6985 5.8746e-011 2.4117e-006 2.3846e-007 8.1911e-008 3.1500e+001 1.6415e-010 1.2236e-009 1.9424e-004 + 2 transp 10 9.5 115200 12 6.68638 13.7039 5.7684e-011 2.5260e-006 2.3696e-007 8.7374e-008 3.2500e+001 1.7978e-010 1.2925e-009 1.9741e-004 + 2 transp 10 9.5 118800 13 6.67462 13.7157 5.6097e-011 2.6183e-006 2.3676e-007 9.3127e-008 3.3500e+001 1.9616e-010 1.3514e-009 2.0062e-004 + 2 transp 10 9.5 122400 14 6.66009 13.7304 5.4144e-011 2.6860e-006 2.3630e-007 9.8982e-008 3.4500e+001 2.1330e-010 1.3987e-009 2.0387e-004 + 2 transp 10 9.5 126000 15 6.64373 13.7469 5.1900e-011 2.7276e-006 2.3520e-007 1.0486e-007 3.5500e+001 2.3114e-010 1.4332e-009 2.0716e-004 + 2 transp 10 9.5 129600 16 6.62579 13.7649 4.9419e-011 2.7424e-006 2.3341e-007 1.1072e-007 3.6500e+001 2.4964e-010 1.4540e-009 2.1047e-004 + 2 transp 10 9.5 133200 17 6.60638 13.7845 4.6754e-011 2.7304e-006 2.3091e-007 1.1652e-007 3.7500e+001 2.6875e-010 1.4608e-009 2.1379e-004 + 2 transp 10 9.5 136800 18 6.58562 13.8054 4.3956e-011 2.6927e-006 2.2772e-007 1.2223e-007 3.8500e+001 2.8841e-010 1.4537e-009 2.1712e-004 + 2 transp 10 9.5 140400 19 6.56361 13.8275 4.1075e-011 2.6309e-006 2.2386e-007 1.2780e-007 3.9500e+001 3.0854e-010 1.4333e-009 2.2044e-004 + 2 transp 10 9.5 144000 20 6.54047 13.8508 3.8158e-011 2.5474e-006 2.1934e-007 1.3320e-007 4.0500e+001 3.2906e-010 1.4004e-009 2.2375e-004 + 2 transp 10 9.5 147600 21 6.51631 13.8751 3.5247e-011 2.4449e-006 2.1419e-007 1.3841e-007 4.1500e+001 3.4990e-010 1.3562e-009 2.2702e-004 + 2 transp 10 9.5 151200 22 6.49127 13.9003 3.2379e-011 2.3266e-006 2.0845e-007 1.4337e-007 4.2500e+001 3.7097e-010 1.3021e-009 2.3026e-004 + 2 transp 10 9.5 154800 23 6.46547 13.9262 2.9588e-011 2.1956e-006 2.0213e-007 1.4806e-007 4.3500e+001 3.9217e-010 1.2398e-009 2.3344e-004 + 2 transp 10 9.5 158400 24 6.43907 13.9527 2.6899e-011 2.0552e-006 1.9529e-007 1.5245e-007 4.4500e+001 4.1340e-010 1.1710e-009 2.3656e-004 + 2 transp 10 9.5 162000 25 6.41223 13.9797 2.4336e-011 1.9087e-006 1.8794e-007 1.5649e-007 4.5500e+001 4.3456e-010 1.0972e-009 2.3959e-004 + 2 transp 10 9.5 165600 26 6.38512 14.0069 2.1913e-011 1.7589e-006 1.8013e-007 1.6016e-007 4.6500e+001 4.5554e-010 1.0202e-009 2.4253e-004 + 2 transp 10 9.5 169200 27 6.35794 14.0343 1.9643e-011 1.6088e-006 1.7189e-007 1.6342e-007 4.7500e+001 4.7623e-010 9.4150e-010 2.4537e-004 + 2 transp 10 9.5 172800 28 6.33089 14.0614 1.7532e-011 1.4607e-006 1.6329e-007 1.6624e-007 4.8500e+001 4.9652e-010 8.6254e-010 2.4809e-004 + 2 transp 10 9.5 176400 29 6.30416 14.0883 1.5584e-011 1.3168e-006 1.5436e-007 1.6859e-007 4.9500e+001 5.1630e-010 7.8460e-010 2.5068e-004 + 2 transp 10 9.5 180000 30 6.27797 14.1146 1.3798e-011 1.1788e-006 1.4516e-007 1.7047e-007 5.0500e+001 5.3545e-010 7.0877e-010 2.5312e-004 + 2 transp 10 9.5 183600 31 6.25252 14.1402 1.2170e-011 1.0482e-006 1.3576e-007 1.7185e-007 5.1500e+001 5.5388e-010 6.3597e-010 2.5541e-004 + 2 transp 10 9.5 187200 32 6.228 14.1648 1.0695e-011 9.2591e-007 1.2623e-007 1.7274e-007 5.2500e+001 5.7148e-010 5.6693e-010 2.5754e-004 + 2 transp 10 9.5 190800 33 6.20459 14.1883 9.3648e-012 8.1273e-007 1.1666e-007 1.7316e-007 5.3500e+001 5.8818e-010 5.0219e-010 2.5949e-004 + 2 transp 10 9.5 194400 34 6.18244 14.2105 8.1717e-012 7.0904e-007 1.0712e-007 1.7312e-007 5.4500e+001 6.0391e-010 4.4212e-010 2.6127e-004 + 2 transp 10 9.5 198000 35 6.16167 14.2314 7.1059e-012 6.1497e-007 9.7713e-008 1.7268e-007 5.5500e+001 6.1861e-010 3.8695e-010 2.6286e-004 + 2 transp 10 9.5 201600 36 6.14237 14.2508 6.1578e-012 5.3042e-007 8.8524e-008 1.7187e-007 5.6500e+001 6.3226e-010 3.3676e-010 2.6427e-004 + 2 transp 10 9.5 205200 37 6.12459 14.2686 5.3178e-012 4.5509e-007 7.9641e-008 1.7075e-007 5.7500e+001 6.4483e-010 2.9149e-010 2.6550e-004 + 2 transp 10 9.5 208800 38 6.10837 14.2849 4.5763e-012 3.8853e-007 7.1145e-008 1.6940e-007 5.8500e+001 6.5634e-010 2.5101e-010 2.6655e-004 + 2 transp 10 9.5 212400 39 6.09369 14.2996 3.9244e-012 3.3017e-007 6.3107e-008 1.6787e-007 5.9500e+001 6.6679e-010 2.1511e-010 2.6742e-004 + 2 transp 10 9.5 216000 40 6.08053 14.3129 3.3534e-012 2.7937e-007 5.5584e-008 1.6623e-007 6.0500e+001 6.7624e-010 1.8349e-010 2.6813e-004 + 2 transp 10 9.5 219600 41 6.06883 14.3246 2.8552e-012 2.3545e-007 4.8619e-008 1.6454e-007 6.1500e+001 6.8474e-010 1.5585e-010 2.6869e-004 + 2 transp 10 9.5 223200 42 6.05851 14.335 2.4224e-012 1.9772e-007 4.2241e-008 1.6286e-007 6.2500e+001 6.9233e-010 1.3184e-010 2.6910e-004 + 2 transp 10 9.5 226800 43 6.04948 14.3441 2.0479e-012 1.6548e-007 3.6461e-008 1.6123e-007 6.3500e+001 6.9911e-010 1.1112e-010 2.6938e-004 + 2 transp 10 9.5 230400 44 6.04163 14.3519 1.7253e-012 1.3809e-007 3.1277e-008 1.5969e-007 6.4500e+001 7.0513e-010 9.3326e-011 2.6955e-004 + 2 transp 10 9.5 234000 45 6.03487 14.3587 1.4485e-012 1.1491e-007 2.6672e-008 1.5827e-007 6.5500e+001 7.1047e-010 7.8132e-011 2.6960e-004 + 2 transp 10 9.5 237600 46 6.02908 14.3645 1.2122e-012 9.5378e-008 2.2620e-008 1.5699e-007 6.6500e+001 7.1521e-010 6.5220e-011 2.6957e-004 + 2 transp 10 9.5 241200 47 6.02415 14.3695 1.0113e-012 7.8988e-008 1.9086e-008 1.5585e-007 6.7500e+001 7.1941e-010 5.4292e-011 2.6945e-004 + 2 transp 10 9.5 244800 48 6.01999 14.3737 8.4110e-013 6.5277e-008 1.6027e-008 1.5485e-007 6.8500e+001 7.2315e-010 4.5082e-011 2.6926e-004 + 2 transp 10 9.5 248400 49 6.01648 14.3772 6.9760e-013 5.3842e-008 1.3400e-008 1.5400e-007 6.9500e+001 7.2648e-010 3.7348e-011 2.6901e-004 + 2 transp 10 9.5 252000 50 6.01355 14.3801 5.7705e-013 4.4330e-008 1.1160e-008 1.5328e-007 7.0500e+001 7.2947e-010 3.0873e-011 2.6870e-004 + 2 transp 10 9.5 255600 51 6.01111 14.3826 4.7615e-013 3.6437e-008 9.2604e-009 1.5268e-007 7.1500e+001 7.3215e-010 2.5469e-011 2.6836e-004 + 2 transp 10 9.5 259200 52 6.00908 14.3846 3.9198e-013 2.9901e-008 7.6592e-009 1.5220e-007 7.2500e+001 7.3458e-010 2.0972e-011 2.6798e-004 + 2 transp 10 9.5 262800 53 6.00741 14.3863 3.2200e-013 2.4501e-008 6.3161e-009 1.5182e-007 7.3500e+001 7.3678e-010 1.7238e-011 2.6756e-004 + 2 transp 10 9.5 266400 54 6.00603 14.3877 2.6398e-013 2.0046e-008 5.1944e-009 1.5152e-007 7.4500e+001 7.3880e-010 1.4145e-011 2.6713e-004 + 2 transp 10 9.5 270000 55 6.0049 14.3888 2.1600e-013 1.6379e-008 4.2615e-009 1.5130e-007 7.5500e+001 7.4066e-010 1.1589e-011 2.6667e-004 + 3 transp 20 9.75 0 0 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 2.5000e-001 0.0000e+000 0.0000e+000 0.0000e+000 + 3 transp 20 9.75 3600 2 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 1.2500e+000 0.0000e+000 0.0000e+000 1.3572e-004 + 3 transp 20 9.75 7200 4 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 2.2500e+000 0.0000e+000 0.0000e+000 1.3544e-004 + 3 transp 20 9.75 10800 6 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 3.2500e+000 0.0000e+000 0.0000e+000 1.3515e-004 + 3 transp 20 9.75 14400 8 6 14.3937 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 4.2500e+000 0.0000e+000 0.0000e+000 1.3487e-004 + 3 transp 20 9.75 18000 10 6 14.3937 1.5238e-020 5.3050e-026 3.0404e-016 6.9464e-018 5.2500e+000 6.1742e-022 4.9718e-030 1.3459e-004 + 3 transp 20 9.75 21600 12 6.00001 14.3937 1.5975e-016 4.1405e-018 3.1874e-012 5.1715e-014 6.2500e+000 6.9697e-018 4.6156e-022 1.3431e-004 + 3 transp 20 9.75 25200 14 6.00099 14.3927 2.2502e-014 7.4018e-014 4.4795e-010 6.5633e-012 7.2500e+000 1.1424e-015 1.0363e-017 1.3404e-004 + 3 transp 20 9.75 28800 16 6.0195 14.3741 4.3142e-013 2.8750e-011 8.2301e-009 1.3296e-010 8.2500e+000 2.6874e-014 4.0925e-015 1.3383e-004 + 3 transp 20 9.75 32400 18 6.0982 14.2948 2.5897e-012 6.9410e-010 4.1215e-008 5.3477e-010 9.2500e+000 1.5046e-013 1.1367e-013 1.3395e-004 + 3 transp 20 9.75 36000 20 6.20728 14.1848 7.5082e-012 3.8106e-009 9.2952e-008 1.0126e-009 1.0250e+001 4.0151e-013 7.6561e-013 1.3465e-004 + 3 transp 20 9.75 39600 22 6.28545 14.1059 1.3116e-011 1.1318e-008 1.3563e-007 1.7217e-009 1.1250e+001 8.1923e-013 2.6789e-012 1.3586e-004 + 3 transp 20 9.75 43200 24 6.33761 14.0534 1.7886e-011 2.5308e-008 1.6402e-007 2.8233e-009 1.2250e+001 1.4963e-012 6.7447e-012 1.3740e-004 + 3 transp 20 9.75 46800 26 6.37759 14.0132 2.2122e-011 4.8085e-008 1.8503e-007 4.3370e-009 1.3250e+001 2.5327e-012 1.4004e-011 1.3918e-004 + 3 transp 20 9.75 50400 28 6.41058 13.98 2.6101e-011 8.1880e-008 2.0233e-007 6.2593e-009 1.4250e+001 4.0203e-012 2.5577e-011 1.4114e-004 + 3 transp 20 9.75 54000 30 6.43869 13.9517 2.9881e-011 1.2863e-007 2.1712e-007 8.5892e-009 1.5250e+001 6.0449e-012 4.2563e-011 1.4326e-004 + 3 transp 20 9.75 57600 32 6.46311 13.9271 3.3464e-011 1.8983e-007 2.2986e-007 1.1319e-008 1.6250e+001 8.6853e-012 6.5952e-011 1.4553e-004 + 3 transp 20 9.75 61200 34 6.48462 13.9055 3.6842e-011 2.6645e-007 2.4084e-007 1.4430e-008 1.7250e+001 1.2011e-011 9.6546e-011 1.4793e-004 + 3 transp 20 9.75 64800 36 6.50373 13.8863 4.0006e-011 3.5884e-007 2.5026e-007 1.7897e-008 1.8250e+001 1.6082e-011 1.3490e-010 1.5046e-004 + 3 transp 20 9.75 68400 38 6.52082 13.8691 4.2945e-011 4.6679e-007 2.5828e-007 2.1688e-008 1.9250e+001 2.0945e-011 1.8130e-010 1.5310e-004 + 3 transp 20 9.75 72000 40 6.53617 13.8536 4.5647e-011 5.8950e-007 2.6500e-007 2.5768e-008 2.0250e+001 2.6637e-011 2.3572e-010 1.5584e-004 + 4 transp 20 9.75 72000 0 6.53617 13.8536 4.5647e-011 5.8950e-007 2.6500e-007 2.5768e-008 2.0250e+001 0.0000e+000 0.0000e+000 0.0000e+000 + 4 transp 20 9.75 75600 2 6.54997 13.8397 4.8105e-011 7.2569e-007 2.7053e-007 3.0100e-008 2.1250e+001 3.3180e-011 2.9788e-010 1.5869e-004 + 4 transp 20 9.75 79200 4 6.5624 13.8272 5.0312e-011 8.7369e-007 2.7496e-007 3.4649e-008 2.2250e+001 4.0590e-011 3.6721e-010 1.6162e-004 + 4 transp 20 9.75 82800 6 6.57359 13.8159 5.2265e-011 1.0315e-006 2.7837e-007 3.9378e-008 2.3250e+001 4.8869e-011 4.4295e-010 1.6463e-004 + 4 transp 20 9.75 86400 8 6.58366 13.8058 5.3964e-011 1.1969e-006 2.8083e-007 4.4255e-008 2.4250e+001 5.8011e-011 5.2415e-010 1.6773e-004 + 4 transp 20 9.75 90000 10 6.5927 13.7967 5.5412e-011 1.3677e-006 2.8242e-007 4.9249e-008 2.5250e+001 6.8003e-011 6.0975e-010 1.7089e-004 + 4 transp 20 9.75 93600 12 6.60083 13.7885 5.6614e-011 1.5416e-006 2.8320e-007 5.4332e-008 2.6250e+001 7.8824e-011 6.9861e-010 1.7412e-004 + 4 transp 20 9.75 97200 14 6.60819 13.7811 5.7579e-011 1.7164e-006 2.8319e-007 5.9478e-008 2.7250e+001 9.0448e-011 7.8957e-010 1.7741e-004 + 4 transp 20 9.75 100800 16 6.61729 13.7719 5.8329e-011 1.8898e-006 2.8092e-007 6.4646e-008 2.8250e+001 1.0284e-010 8.8146e-010 1.8074e-004 + 4 transp 20 9.75 104400 18 6.63937 13.75 5.9056e-011 2.0592e-006 2.7033e-007 6.9572e-008 2.9250e+001 1.1593e-010 9.7301e-010 1.8406e-004 + 4 transp 20 9.75 108000 20 6.67423 13.7155 5.9914e-011 2.2213e-006 2.5310e-007 7.3975e-008 3.0250e+001 1.2955e-010 1.0628e-009 1.8727e-004 + 4 transp 20 9.75 111600 22 6.69436 13.6956 6.0179e-011 2.3715e-006 2.4271e-007 7.8630e-008 3.1250e+001 1.4366e-010 1.1489e-009 1.9039e-004 + 4 transp 20 9.75 115200 24 6.69321 13.697 5.9460e-011 2.5051e-006 2.4044e-007 8.4061e-008 3.2250e+001 1.5844e-010 1.2293e-009 1.9351e-004 + 4 transp 20 9.75 118800 26 6.68242 13.7079 5.8084e-011 2.6182e-006 2.4079e-007 8.9940e-008 3.3250e+001 1.7400e-010 1.3019e-009 1.9668e-004 + 4 transp 20 9.75 122400 28 6.6682 13.7222 5.6285e-011 2.7080e-006 2.4110e-007 9.5995e-008 3.4250e+001 1.9036e-010 1.3646e-009 1.9991e-004 + 4 transp 20 9.75 126000 30 6.65201 13.7385 5.4150e-011 2.7717e-006 2.4076e-007 1.0213e-007 3.5250e+001 2.0749e-010 1.4157e-009 2.0318e-004 + 4 transp 20 9.75 129600 32 6.63414 13.7565 5.1734e-011 2.8078e-006 2.3968e-007 1.0829e-007 3.6250e+001 2.2538e-010 1.4540e-009 2.0649e-004 + 4 transp 20 9.75 133200 34 6.6147 13.7761 4.9089e-011 2.8156e-006 2.3784e-007 1.1444e-007 3.7250e+001 2.4397e-010 1.4782e-009 2.0984e-004 + 4 transp 20 9.75 136800 36 6.59379 13.7972 4.6268e-011 2.7951e-006 2.3522e-007 1.2054e-007 3.8250e+001 2.6322e-010 1.4881e-009 2.1320e-004 + 4 transp 20 9.75 140400 38 6.57153 13.8196 4.3324e-011 2.7475e-006 2.3185e-007 1.2653e-007 3.9250e+001 2.8306e-010 1.4833e-009 2.1658e-004 + 4 transp 20 9.75 144000 40 6.54802 13.8432 4.0310e-011 2.6746e-006 2.2771e-007 1.3239e-007 4.0250e+001 3.0343e-010 1.4644e-009 2.1995e-004 + 4 transp 20 9.75 147600 42 6.52337 13.868 3.7273e-011 2.5790e-006 2.2285e-007 1.3806e-007 4.1250e+001 3.2424e-010 1.4320e-009 2.2331e-004 + 4 transp 20 9.75 151200 44 6.49771 13.8938 3.4256e-011 2.4638e-006 2.1728e-007 1.4350e-007 4.2250e+001 3.4543e-010 1.3874e-009 2.2665e-004 + 4 transp 20 9.75 154800 46 6.47118 13.9205 3.1300e-011 2.3322e-006 2.1104e-007 1.4867e-007 4.3250e+001 3.6688e-010 1.3320e-009 2.2994e-004 + 4 transp 20 9.75 158400 48 6.44394 13.9479 2.8437e-011 2.1880e-006 2.0415e-007 1.5352e-007 4.4250e+001 3.8850e-010 1.2674e-009 2.3319e-004 + 4 transp 20 9.75 162000 50 6.41614 13.9758 2.5695e-011 2.0348e-006 1.9666e-007 1.5801e-007 4.5250e+001 4.1019e-010 1.1955e-009 2.3636e-004 + 4 transp 20 9.75 165600 52 6.38799 14.0041 2.3095e-011 1.8760e-006 1.8860e-007 1.6208e-007 4.6250e+001 4.3182e-010 1.1179e-009 2.3946e-004 + 4 transp 20 9.75 169200 54 6.35969 14.0325 2.0653e-011 1.7151e-006 1.8001e-007 1.6570e-007 4.7250e+001 4.5328e-010 1.0367e-009 2.4246e-004 + 4 transp 20 9.75 172800 56 6.33146 14.0609 1.8380e-011 1.5551e-006 1.7095e-007 1.6882e-007 4.8250e+001 4.7444e-010 9.5339e-010 2.4534e-004 + 4 transp 20 9.75 176400 58 6.30355 14.0889 1.6280e-011 1.3985e-006 1.6148e-007 1.7140e-007 4.9250e+001 4.9517e-010 8.6976e-010 2.4810e-004 + 4 transp 20 9.75 180000 60 6.27619 14.1164 1.4356e-011 1.2478e-006 1.5165e-007 1.7343e-007 5.0250e+001 5.1535e-010 7.8721e-010 2.5073e-004 + 4 transp 20 9.75 183600 62 6.24962 14.1431 1.2605e-011 1.1048e-006 1.4156e-007 1.7487e-007 5.1250e+001 5.3485e-010 7.0701e-010 2.5319e-004 + 4 transp 20 9.75 187200 64 6.22407 14.1687 1.1022e-011 9.7077e-007 1.3127e-007 1.7574e-007 5.2250e+001 5.5355e-010 6.3021e-010 2.5549e-004 + 4 transp 20 9.75 190800 66 6.19973 14.1932 9.5976e-012 8.4680e-007 1.2090e-007 1.7604e-007 5.3250e+001 5.7134e-010 5.5765e-010 2.5761e-004 + 4 transp 20 9.75 194400 68 6.17678 14.2162 8.3242e-012 7.3347e-007 1.1055e-007 1.7581e-007 5.4250e+001 5.8813e-010 4.8993e-010 2.5955e-004 + 4 transp 20 9.75 198000 70 6.15536 14.2377 7.1909e-012 6.3103e-007 1.0033e-007 1.7509e-007 5.5250e+001 6.0384e-010 4.2747e-010 2.6129e-004 + 4 transp 20 9.75 201600 72 6.13556 14.2576 6.1871e-012 5.3940e-007 9.0349e-008 1.7395e-007 5.6250e+001 6.1843e-010 3.7051e-010 2.6284e-004 + 4 transp 20 9.75 205200 74 6.11746 14.2758 5.3019e-012 4.5826e-007 8.0718e-008 1.7246e-007 5.7250e+001 6.3185e-010 3.1909e-010 2.6418e-004 + 4 transp 20 9.75 208800 76 6.10107 14.2923 4.5247e-012 3.8709e-007 7.1536e-008 1.7070e-007 5.8250e+001 6.4410e-010 2.7315e-010 2.6534e-004 + 4 transp 20 9.75 212400 78 6.08637 14.307 3.8454e-012 3.2523e-007 6.2889e-008 1.6875e-007 5.9250e+001 6.5521e-010 2.3247e-010 2.6630e-004 + 4 transp 20 9.75 216000 80 6.07332 14.3201 3.2542e-012 2.7189e-007 5.4844e-008 1.6671e-007 6.0250e+001 6.6519e-010 1.9677e-010 2.6709e-004 + 4 transp 20 9.75 219600 82 6.06184 14.3316 2.7422e-012 2.2626e-007 4.7453e-008 1.6463e-007 6.1250e+001 6.7412e-010 1.6570e-010 2.6770e-004 + 4 transp 20 9.75 223200 84 6.05183 14.3417 2.3008e-012 1.8750e-007 4.0743e-008 1.6260e-007 6.2250e+001 6.8205e-010 1.3887e-010 2.6816e-004 + 4 transp 20 9.75 226800 86 6.04319 14.3504 1.9223e-012 1.5479e-007 3.4723e-008 1.6067e-007 6.3250e+001 6.8906e-010 1.1587e-010 2.6847e-004 + 4 transp 20 9.75 230400 88 6.03578 14.3578 1.5993e-012 1.2734e-007 2.9385e-008 1.5887e-007 6.4250e+001 6.9524e-010 9.6273e-011 2.6865e-004 + 4 transp 20 9.75 234000 90 6.02949 14.3641 1.3251e-012 1.0442e-007 2.4703e-008 1.5724e-007 6.5250e+001 7.0068e-010 7.9687e-011 2.6872e-004 + 4 transp 20 9.75 237600 92 6.02419 14.3694 1.0936e-012 8.5385e-008 2.0638e-008 1.5578e-007 6.6250e+001 7.0546e-010 6.5726e-011 2.6869e-004 + 4 transp 20 9.75 241200 94 6.01975 14.3739 8.9916e-013 6.9632e-008 1.7143e-008 1.5452e-007 6.7250e+001 7.0967e-010 5.4034e-011 2.6856e-004 + 4 transp 20 9.75 244800 96 6.01606 14.3776 7.3665e-013 5.6647e-008 1.4164e-008 1.5343e-007 6.8250e+001 7.1338e-010 4.4288e-011 2.6837e-004 + 4 transp 20 9.75 248400 98 6.01301 14.3807 6.0148e-013 4.5978e-008 1.1647e-008 1.5252e-007 6.9250e+001 7.1667e-010 3.6198e-011 2.6811e-004 + 4 transp 20 9.75 252000 100 6.0105 14.3832 4.8955e-013 3.7239e-008 9.5346e-009 1.5177e-007 7.0250e+001 7.1959e-010 2.9508e-011 2.6779e-004 + 4 transp 20 9.75 255600 102 6.00844 14.3853 3.9728e-013 3.0100e-008 7.7742e-009 1.5117e-007 7.1250e+001 7.2221e-010 2.3996e-011 2.6744e-004 + 4 transp 20 9.75 259200 104 6.00677 14.3869 3.2151e-013 2.4282e-008 6.3157e-009 1.5069e-007 7.2250e+001 7.2457e-010 1.9469e-011 2.6704e-004 + 4 transp 20 9.75 262800 106 6.00542 14.3883 2.5952e-013 1.9553e-008 5.1139e-009 1.5033e-007 7.3250e+001 7.2672e-010 1.5761e-011 2.6662e-004 + 4 transp 20 9.75 266400 108 6.00432 14.3894 2.0897e-013 1.5716e-008 4.1282e-009 1.5006e-007 7.4250e+001 7.2869e-010 1.2733e-011 2.6617e-004 + 4 transp 20 9.75 270000 110 6.00344 14.3903 1.6789e-013 1.2610e-008 3.3234e-009 1.4987e-007 7.5250e+001 7.3050e-010 1.0267e-011 2.6570e-004 diff --git a/phreeqc3-examples/examples_pc/ex15a.out b/phreeqc3-examples/examples_pc/ex15a.out new file mode 100644 index 00000000..cd4b64c0 --- /dev/null +++ b/phreeqc3-examples/examples_pc/ex15a.out @@ -0,0 +1,195 @@ + Input file: ..\examples\ex15a + Output file: ex15a.out +Database file: ..\examples\ex15.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Example 15.--1D Transport: Kinetic Biodegradation, Cell Growth, and Sorption + *********** + PLEASE NOTE: This problem requires database file ex15.dat!! + *********** + PRINT + reset false + status false + SOLUTION 0 Pulse solution with NTA and cobalt + units umol/L + pH 6 + C .49 + O(0) 62.5 + Nta 5.23 + Co 5.23 + Na 1000 + Cl 1000 + SOLUTION 1-10 Background solution initially filling column + units umol/L + pH 6 + C .49 + O(0) 62.5 + Na 1000 + Cl 1000 + COPY solution 0 100 # for use later on, and in + COPY solution 1 101 # 20 cells model + END + RATES Rate expressions for the four kinetic reactions + HNTA-2 + start + 10 Ks = 7.64e-7 + 20 Ka = 6.25e-6 + 30 qm = 1.407e-3/3600 + 40 f1 = MOL("HNta-2")/(Ks + MOL("HNta-2")) + 50 f2 = MOL("O2")/(Ka + MOL("O2")) + 60 rate = -qm * KIN("Biomass") * f1 * f2 + 70 moles = rate * TIME + 80 PUT(rate, 1) # save the rate for use in Biomass rate calculation + 90 SAVE moles + end + Biomass + start + 10 Y = 65.14 + 20 b = 0.00208/3600 + 30 rate = GET(1) # uses rate calculated in HTNA-2 rate calculation + 40 rate = -Y*rate -b*M + 50 moles = -rate * TIME + 60 if (M + moles) < 0 then moles = -M + 70 SAVE moles + end + Co_sorption + start + 10 km = 1/3600 + 20 kd = 5.07e-3 + 30 solids = 3.75e3 + 40 rate = -km*(MOL("Co+2") - (M/solids)/kd) + 50 moles = rate * TIME + 60 if (M - moles) < 0 then moles = M + 70 SAVE moles + end + CoNta_sorption + start + 10 km = 1/3600 + 20 kd = 5.33e-4 + 30 solids = 3.75e3 + 40 rate = -km*(MOL("CoNta-") - (M/solids)/kd) + 50 moles = rate * TIME + 60 if (M - moles) < 0 then moles = M + 70 SAVE moles + end + KINETICS 1-10 Four kinetic reactions for all cells + HNTA-2 + formula C -3.12 H -1.968 O -4.848 N -0.424 Nta 1. + Biomass + formula H 0.0 + m 1.36e-4 + Co_sorption + formula CoCl2 + m 0.0 + tol 1e-11 + CoNta_sorption + formula NaCoNta + m 0.0 + tol 1e-11 + COPY kinetics 1 101 # to use with 20 cells + END + SELECTED_OUTPUT + file ex15.sel + molalities Nta-3 CoNta- HNta-2 Co+2 + USER_PUNCH + headings hours Co_sorb CoNta_sorb Biomass + start + 10 punch TOTAL_TIME/3600 + 3600/2/3600 + 20 punch KIN("Co_sorption")/3.75e3 + 30 punch KIN("CoNta_sorption")/3.75e3 + 40 punch KIN("Biomass") + end + USER_GRAPH Example 15A + -headings 10_cells: Co+2 CoNTA- HNTA-2 pH + -chart_title "Example 15" + -axis_titles "Time / hours" "umol / kgw" "pH" + -axis_scale x_axis 0 75 + -axis_scale y_axis 0 4 + -axis_scale secondary_y_axis 5.799 6.8 0.2 0.1 + -plot_concentration_vs t + -start + 10 x = TOTAL_TIME/3600 + 3600/2/3600 + 20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0 + 30 PLOT_XY x, MOL("Co+2") * 1e6, color = Red, line_width = 0, symbol_size = 4 + 40 PLOT_XY x, MOL("CoNta-") * 1e6, color = Green, line_width = 0, symbol_size = 4 + 50 PLOT_XY x, MOL("HNta-2") * 1e6, color = Blue, line_width = 0, symbol_size = 4 + 60 PLOT_XY x, -LA("H+"), y-axis = 2, color = Magenta, line_width = 0, symbol_size = 4 + -end + TRANSPORT First 20 hours have NTA and cobalt in infilling solution + cells 10 + lengths 1 + shifts 20 + time_step 3600 + flow_direction forward + boundary_conditions flux flux + dispersivities .05 + correct_disp true + diffusion_coefficient 0.0 + punch_cells 10 + punch_frequency 1 + print_cells 10 + print_frequency 5 + COPY solution 101 0 # initial column solution becomes influent +WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 10. +WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10. + END + TRANSPORT Last 55 hours with background infilling solution + shifts 55 + COPY cell 100 0 # for the 20 cell model... + COPY cell 101 1-20 + END + USER_PUNCH + start + 10 punch TOTAL_TIME/3600 + 3600/4/3600 + 20 punch KIN("Co_sorption")/3.75e3 + 30 punch KIN("CoNta_sorption")/3.75e3 + 40 punch KIN("Biomass") + end + USER_GRAPH + -headings 20_cells: Co+2 CoNTA- HNTA-2 pH + -start + 10 x = TOTAL_TIME/3600 + 3600/4/3600 + 20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0 + 30 PLOT_XY x, MOL("Co+2") * 1e6, color = Red, symbol_size = 0 + 40 PLOT_XY x, MOL("CoNta-") * 1e6, color = Green, symbol_size = 0 + 50 PLOT_XY x, MOL("HNta-2") * 1e6, color = Blue, symbol_size = 0 + 60 PLOT_XY x, -LA("H+"), y-axis = 2, color = Magenta, symbol_size = 0 + -end + TRANSPORT First 20 hours have NTA and cobalt in infilling solution + cells 20 + lengths 0.5 + shifts 40 + initial_time 0 + time_step 1800 + flow_direction forward + boundary_conditions flux flux + dispersivities .05 + correct_disp true + diffusion_coefficient 0.0 + punch_cells 20 + punch_frequency 2 + print_cells 20 + print_frequency 10 + COPY cell 101 0 +WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20. +WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. + END +WARNING: USER_PUNCH: Headings count doesn't match number of calls to PUNCH. + + TRANSPORT Last 55 hours with background infilling solution + shifts 110 + END +-------------------------------- +End of Run after 15.074 Seconds. +-------------------------------- + diff --git a/phreeqc3-examples/examples_pc/ex15b.out b/phreeqc3-examples/examples_pc/ex15b.out new file mode 100644 index 00000000..746e9021 --- /dev/null +++ b/phreeqc3-examples/examples_pc/ex15b.out @@ -0,0 +1,192 @@ + Input file: ..\examples\ex15b + Output file: ex15b.out +Database file: ..\examples\ex15.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Example 15.--1D Transport: Kinetic Biodegradation, Cell Growth, and Sorption + *********** + PLEASE NOTE: This problem requires database file ex15.dat!! + *********** + PRINT + reset false + status false + SOLUTION 0 Pulse solution with NTA and cobalt + units umol/L + pH 6 + C .49 + O(0) 62.5 + Nta 5.23 + Co 5.23 + Na 1000 + Cl 1000 + SOLUTION 1-10 Background solution initially filling column + units umol/L + pH 6 + C .49 + O(0) 62.5 + Na 1000 + Cl 1000 + COPY solution 0 100 # to use with 20 cells + COPY solution 1 101 + END + RATES Rate expressions for the four kinetic reactions + HNTA-2 + start + 10 Ks = 7.64e-7 + 20 Ka = 6.25e-6 + 30 qm = 1.407e-3/3600 + 40 f1 = MOL("HNta-2")/(Ks + MOL("HNta-2")) + 50 f2 = MOL("O2")/(Ka + MOL("O2")) + 60 rate = -qm * KIN("Biomass") * f1 * f2 + 70 moles = rate * TIME + 80 PUT(rate, 1) # save the rate for use in Biomass rate calculation + 90 SAVE moles + end + Biomass + start + 10 Y = 65.14 + 20 b = 0.00208/3600 + 30 rate = GET(1) # uses rate calculated in HTNA-2 rate calculation + 40 rate = -Y*rate -b*M + 50 moles = -rate * TIME + 60 if (M + moles) < 0 then moles = -M + 70 SAVE moles + end + Co_sorption + start + 10 km = 1/3600 + 20 kd = 5.07e-3 + 30 solids = 3.75e3 + 40 rate = -km*(MOL("Co+2") - (M/solids)/kd) + 50 moles = rate * TIME + 60 if (M - moles) < 0 then moles = M + 70 SAVE moles + end + CoNta_sorption + start + 10 km = 1/3600 + 20 kd = 5.33e-4 + 30 solids = 3.75e3 + 40 rate = -km*(MOL("CoNta-") - (M/solids)/kd) + 50 moles = rate * TIME + 60 if (M - moles) < 0 then moles = M + 70 SAVE moles + end + KINETICS 1-10 Four kinetic reactions for all cells + HNTA-2 + formula C -3.12 H -1.968 O -4.848 N -0.424 Nta 1. + Biomass + formula H 0.0 + m 1.36e-4 + Co_sorption + formula CoCl2 + m 0.0 + tol 1e-11 + CoNta_sorption + formula NaCoNta + m 0.0 + tol 1e-11 + COPY kinetics 1 101 # to use with 20 cells + END + SELECTED_OUTPUT + file ex15.sel + molalities Nta-3 CoNta- HNta-2 Co+2 + USER_PUNCH + headings hours Co_sorb CoNta_sorb Biomass + start + 10 punch TOTAL_TIME/3600 + 3600/2/3600 + 20 punch KIN("Co_sorption")/3.75e3 + 30 punch KIN("CoNta_sorption")/3.75e3 + 40 punch KIN("Biomass") + end + TRANSPORT First 20 hours have NTA and cobalt in infilling solution + cells 10 + lengths 1 + shifts 20 + time_step 3600 + flow_direction forward + boundary_conditions flux flux + dispersivities .05 + correct_disp true + diffusion_coefficient 0.0 + punch_cells 10 + punch_frequency 1 + print_cells 10 + print_frequency 5 + warnings false + USER_GRAPH Example 15B +WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 10. +WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10. + -headings 10_cells: Co+2 CoNTA- Biomass + -chart_title "Example 15, Sorbed Species" + -axis_titles "Time / hours" "nmol / kgw" "Biomass / (mg/L)" + -axis_scale x_axis 0 75 + -axis_scale y_axis 0 2 + -axis_scale secondary_y_axis 0 0.4 + -plot_concentration_vs t + -start + 10 x = TOTAL_TIME/3600 + 3600/2/3600 + 20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0 + 30 PLOT_XY x, KIN("Co_sorption") / 3.75e3 * 1e9, color = Red, line_width = 0, symbol_size = 4 + 40 PLOT_XY x, KIN("CoNta_sorption") / 3.75e3 * 1e9, color = Green, line_width = 0, symbol_size = 4 + 50 PLOT_XY x, KIN("Biomass") * 1e3, y-axis = 2, color = Magenta, line_width = 0, symbol_size = 4 + -end + COPY solution 101 0 + END + TRANSPORT Last 55 hours with background infilling solution + shifts 55 + COPY cell 100 0 + COPY cell 101 1-20 + END + USER_PUNCH + start + 10 punch TOTAL_TIME/3600 + 3600/4/3600 + 20 punch KIN("Co_sorption")/3.75e3 + 30 punch KIN("CoNta_sorption")/3.75e3 + 40 punch KIN("Biomass") + end + TRANSPORT First 20 hours have NTA and cobalt in infilling solution + cells 20 + lengths 0.5 + shifts 40 + initial_time 0 + time_step 1800 + flow_direction forward + boundary_conditions flux flux + dispersivities .05 + correct_disp true + diffusion_coefficient 0.0 + punch_cells 20 + punch_frequency 2 + print_cells 20 + print_frequency 10 + USER_GRAPH +WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20. +WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. + -headings 20_cells: Co+2 CoNTA- Biomass + -start + 10 x = TOTAL_TIME/3600 + 3600/4/3600 + 20 PLOT_XY -1, -1, line_width = 0, symbol_size = 0 + 30 PLOT_XY x, KIN("Co_sorption") / 3.75e3 * 1e9, color = Red, symbol_size = 0 + 40 PLOT_XY x, KIN("CoNta_sorption") / 3.75e3 * 1e9, color = Green, symbol_size = 0 + 60 PLOT_XY x, KIN("Biomass") * 1e3, y-axis = 2, color = Magenta, symbol_size = 0 + -end + COPY cell 101 0 + END + TRANSPORT Last 55 hours with background infilling solution + shifts 110 + END +-------------------------------- +End of Run after 15.023 Seconds. +-------------------------------- + diff --git a/phreeqc3-examples/examples_pc/ex16.out b/phreeqc3-examples/examples_pc/ex16.out new file mode 100644 index 00000000..2d293730 --- /dev/null +++ b/phreeqc3-examples/examples_pc/ex16.out @@ -0,0 +1,443 @@ + Input file: ..\examples\ex16 + Output file: ex16.out +Database file: ..\database\phreeqc.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Example 16.--Inverse modeling of Sierra springs + SOLUTION_SPREAD + units mmol/L + Number pH Si Ca Mg Na K Alkalinity S(6) Cl + 1 6.2 0.273 0.078 0.029 0.134 0.028 0.328 0.01 0.014 + 2 6.8 0.41 0.26 0.071 0.259 0.04 0.895 0.025 0.03 + INVERSE_MODELING 1 + solutions 1 2 + uncertainty 0.025 + range + phases + Halite + Gypsum + Kaolinite precip + Ca-montmorillonite precip + CO2(g) + Calcite + Chalcedony precip + Biotite dissolve + Plagioclase dissolve + balances + Ca 0.05 0.025 + PHASES + Biotite + KMg3AlSi3O10(OH)2 + 6H+ + 4H2O = K+ + 3Mg+2 + Al(OH)4- + 3H4SiO4 + log_k 0.0 # No log_k, Inverse modeling only + Plagioclase + Na0.62Ca0.38Al1.38Si2.62O8 + 5.52 H+ + 2.48H2O = 0.62Na+ + 0.38Ca+2 + 1.38Al+3 + 2.62H4SiO4 + log_k 0.0 # No log_k, inverse modeling only + END +----- +TITLE +----- + + Example 16.--Inverse modeling of Sierra springs + +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Alkalinity 3.280e-004 3.280e-004 + Ca 7.800e-005 7.800e-005 + Cl 1.400e-005 1.400e-005 + K 2.800e-005 2.800e-005 + Mg 2.900e-005 2.900e-005 + Na 1.340e-004 1.340e-004 + S(6) 1.000e-005 1.000e-005 + Si 2.730e-004 2.730e-004 + +----------------------------Description of solution---------------------------- + + pH = 6.200 + pe = 4.000 + Specific Conductance (uS/cm, 25 oC) = 37 + Density (g/cm3) = 0.99708 + Volume (L) = 1.00305 + Activity of water = 1.000 + Ionic strength = 4.851e-004 + Mass of water (kg) = 1.000e+000 + Total carbon (mol/kg) = 7.824e-004 + Total CO2 (mol/kg) = 7.824e-004 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 1.400e-005 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.90 + Iterations = 8 + Total H = 1.110139e+002 + Total O = 5.550924e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 6.465e-007 6.310e-007 -6.189 -6.200 -0.011 0.00 + OH- 1.645e-008 1.604e-008 -7.784 -7.795 -0.011 -4.12 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 +C(4) 7.824e-004 + CO2 4.539e-004 4.539e-004 -3.343 -3.343 0.000 30.26 + HCO3- 3.280e-004 3.200e-004 -3.484 -3.495 -0.011 24.58 + CaHCO3+ 2.939e-007 2.867e-007 -6.532 -6.543 -0.011 9.66 + NaHCO3 1.049e-007 1.049e-007 -6.979 -6.979 0.000 19.41 + MgHCO3+ 1.003e-007 9.778e-008 -6.999 -7.010 -0.011 5.47 + CO3-2 2.627e-008 2.378e-008 -7.581 -7.624 -0.043 -4.41 + CaCO3 2.806e-009 2.806e-009 -8.552 -8.552 0.000 -14.60 + MgCO3 5.927e-010 5.927e-010 -9.227 -9.227 0.000 -17.09 + NaCO3- 1.422e-011 1.387e-011 -10.847 -10.858 -0.011 -0.67 +Ca 7.800e-005 + Ca+2 7.760e-005 7.023e-005 -4.110 -4.153 -0.043 -18.17 + CaHCO3+ 2.939e-007 2.867e-007 -6.532 -6.543 -0.011 9.66 + CaSO4 1.111e-007 1.111e-007 -6.954 -6.954 0.000 7.50 + CaCO3 2.806e-009 2.806e-009 -8.552 -8.552 0.000 -14.60 + CaOH+ 1.894e-011 1.847e-011 -10.723 -10.733 -0.011 (0) + CaHSO4+ 4.724e-013 4.606e-013 -12.326 -12.337 -0.011 (0) +Cl 1.400e-005 + Cl- 1.400e-005 1.365e-005 -4.854 -4.865 -0.011 18.07 +H(0) 5.636e-024 + H2 2.818e-024 2.818e-024 -23.550 -23.550 0.000 28.61 +K 2.800e-005 + K+ 2.800e-005 2.730e-005 -4.553 -4.564 -0.011 9.00 + KSO4- 1.749e-009 1.706e-009 -8.757 -8.768 -0.011 (0) +Mg 2.900e-005 + Mg+2 2.885e-005 2.612e-005 -4.540 -4.583 -0.043 -21.86 + MgHCO3+ 1.003e-007 9.778e-008 -6.999 -7.010 -0.011 5.47 + MgSO4 5.444e-008 5.445e-008 -7.264 -7.264 0.000 5.84 + MgCO3 5.927e-010 5.927e-010 -9.227 -9.227 0.000 -17.09 + MgOH+ 1.541e-010 1.503e-010 -9.812 -9.823 -0.011 (0) +Na 1.340e-004 + Na+ 1.339e-004 1.306e-004 -3.873 -3.884 -0.011 -1.40 + NaHCO3 1.049e-007 1.049e-007 -6.979 -6.979 0.000 19.41 + NaSO4- 5.967e-009 5.820e-009 -8.224 -8.235 -0.011 18.41 + NaCO3- 1.422e-011 1.387e-011 -10.847 -10.858 -0.011 -0.67 + NaOH 2.095e-022 2.095e-022 -21.679 -21.679 0.000 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -45.280 -45.280 0.000 30.40 +S(6) 1.000e-005 + SO4-2 9.827e-006 8.892e-006 -5.008 -5.051 -0.043 13.98 + CaSO4 1.111e-007 1.111e-007 -6.954 -6.954 0.000 7.50 + MgSO4 5.444e-008 5.445e-008 -7.264 -7.264 0.000 5.84 + NaSO4- 5.967e-009 5.820e-009 -8.224 -8.235 -0.011 18.41 + KSO4- 1.749e-009 1.706e-009 -8.757 -8.768 -0.011 (0) + HSO4- 5.594e-010 5.455e-010 -9.252 -9.263 -0.011 40.27 + CaHSO4+ 4.724e-013 4.606e-013 -12.326 -12.337 -0.011 (0) +Si 2.730e-004 + H4SiO4 2.729e-004 2.730e-004 -3.564 -3.564 0.000 52.08 + H3SiO4- 6.542e-008 6.379e-008 -7.184 -7.195 -0.011 27.96 + H2SiO4-2 7.598e-015 6.877e-015 -14.119 -14.163 -0.043 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite -4.93 -9.20 -4.28 CaSO4 + Aragonite -3.44 -11.78 -8.34 CaCO3 + Calcite -3.30 -11.78 -8.48 CaCO3 + Chalcedony -0.01 -3.56 -3.55 SiO2 + Chrysotile -15.88 16.32 32.20 Mg3Si2O5(OH)4 + CO2(g) -1.88 -3.34 -1.46 CO2 + Dolomite -6.89 -23.98 -17.09 CaMg(CO3)2 + Gypsum -4.62 -9.20 -4.58 CaSO4:2H2O + H2(g) -20.45 -23.55 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + Halite -10.32 -8.75 1.57 NaCl + O2(g) -42.39 -45.28 -2.89 O2 + Quartz 0.42 -3.56 -3.98 SiO2 + Sepiolite -10.82 4.94 15.76 Mg2Si3O7.5OH:3H2O + Sepiolite(d) -13.72 4.94 18.66 Mg2Si3O7.5OH:3H2O + SiO2(a) -0.85 -3.56 -2.71 SiO2 + Sylvite -10.33 -9.43 0.90 KCl + Talc -12.20 9.20 21.40 Mg3Si4O10(OH)2 + + +Initial solution 2. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Alkalinity 8.951e-004 8.951e-004 + Ca 2.600e-004 2.600e-004 + Cl 3.000e-005 3.000e-005 + K 4.000e-005 4.000e-005 + Mg 7.101e-005 7.101e-005 + Na 2.590e-004 2.590e-004 + S(6) 2.500e-005 2.500e-005 + Si 4.100e-004 4.100e-004 + +----------------------------Description of solution---------------------------- + + pH = 6.800 + pe = 4.000 + Specific Conductance (uS/cm, 25 oC) = 95 + Density (g/cm3) = 0.99713 + Volume (L) = 1.00309 + Activity of water = 1.000 + Ionic strength = 1.313e-003 + Mass of water (kg) = 1.000e+000 + Total carbon (mol/kg) = 1.199e-003 + Total CO2 (mol/kg) = 1.199e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -1.400e-005 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.73 + Iterations = 7 + Total H = 1.110150e+002 + Total O = 5.551125e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 1.647e-007 1.585e-007 -6.783 -6.800 -0.017 0.00 + OH- 6.652e-008 6.386e-008 -7.177 -7.195 -0.018 -4.10 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 +C(4) 1.199e-003 + HCO3- 8.903e-004 8.554e-004 -3.050 -3.068 -0.017 24.60 + CO2 3.047e-004 3.048e-004 -3.516 -3.516 0.000 30.26 + CaHCO3+ 2.483e-006 2.387e-006 -5.605 -5.622 -0.017 9.68 + MgHCO3+ 6.231e-007 5.983e-007 -6.205 -6.223 -0.018 5.48 + NaHCO3 5.333e-007 5.334e-007 -6.273 -6.273 0.000 19.41 + CO3-2 2.970e-007 2.531e-007 -6.527 -6.597 -0.069 -4.35 + CaCO3 9.296e-008 9.298e-008 -7.032 -7.032 0.000 -14.60 + MgCO3 1.443e-008 1.444e-008 -7.841 -7.841 0.000 -17.09 + NaCO3- 2.921e-010 2.807e-010 -9.534 -9.552 -0.017 -0.66 +Ca 2.600e-004 + Ca+2 2.567e-004 2.187e-004 -3.591 -3.660 -0.070 -18.13 + CaHCO3+ 2.483e-006 2.387e-006 -5.605 -5.622 -0.017 9.68 + CaSO4 7.909e-007 7.911e-007 -6.102 -6.102 0.000 7.50 + CaCO3 9.296e-008 9.298e-008 -7.032 -7.032 0.000 -14.60 + CaOH+ 2.385e-010 2.290e-010 -9.623 -9.640 -0.018 (0) + CaHSO4+ 8.584e-013 8.242e-013 -12.066 -12.084 -0.018 (0) +Cl 3.000e-005 + Cl- 3.000e-005 2.880e-005 -4.523 -4.541 -0.018 18.08 +H(0) 3.555e-025 + H2 1.778e-025 1.778e-025 -24.750 -24.750 0.000 28.61 +K 4.000e-005 + K+ 4.000e-005 3.840e-005 -4.398 -4.416 -0.018 9.01 + KSO4- 5.713e-009 5.489e-009 -8.243 -8.260 -0.017 (0) +Mg 7.101e-005 + Mg+2 7.008e-005 5.977e-005 -4.154 -4.224 -0.069 -21.81 + MgHCO3+ 6.231e-007 5.983e-007 -6.205 -6.223 -0.018 5.48 + MgSO4 2.850e-007 2.851e-007 -6.545 -6.545 0.000 5.84 + MgCO3 1.443e-008 1.444e-008 -7.841 -7.841 0.000 -17.09 + MgOH+ 1.424e-009 1.369e-009 -8.846 -8.864 -0.017 (0) +Na 2.590e-004 + Na+ 2.585e-004 2.482e-004 -3.588 -3.605 -0.018 -1.38 + NaHCO3 5.333e-007 5.334e-007 -6.273 -6.273 0.000 19.41 + NaSO4- 2.635e-008 2.531e-008 -7.579 -7.597 -0.017 18.44 + NaCO3- 2.921e-010 2.807e-010 -9.534 -9.552 -0.017 -0.66 + NaOH 1.585e-021 1.585e-021 -20.800 -20.800 0.000 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -42.880 -42.880 0.000 30.40 +S(6) 2.500e-005 + SO4-2 2.389e-005 2.035e-005 -4.622 -4.692 -0.070 14.03 + CaSO4 7.909e-007 7.911e-007 -6.102 -6.102 0.000 7.50 + MgSO4 2.850e-007 2.851e-007 -6.545 -6.545 0.000 5.84 + NaSO4- 2.635e-008 2.531e-008 -7.579 -7.597 -0.017 18.44 + KSO4- 5.713e-009 5.489e-009 -8.243 -8.260 -0.017 (0) + HSO4- 3.265e-010 3.135e-010 -9.486 -9.504 -0.018 40.28 + CaHSO4+ 8.584e-013 8.242e-013 -12.066 -12.084 -0.018 (0) +Si 4.100e-004 + H4SiO4 4.096e-004 4.098e-004 -3.388 -3.387 0.000 52.08 + H3SiO4- 3.970e-007 3.812e-007 -6.401 -6.419 -0.018 27.98 + H2SiO4-2 1.920e-013 1.636e-013 -12.717 -12.786 -0.069 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite -4.07 -8.35 -4.28 CaSO4 + Aragonite -1.92 -10.26 -8.34 CaCO3 + Calcite -1.78 -10.26 -8.48 CaCO3 + Chalcedony 0.16 -3.39 -3.55 SiO2 + Chrysotile -10.85 21.35 32.20 Mg3Si2O5(OH)4 + CO2(g) -2.06 -3.52 -1.46 CO2 + Dolomite -3.99 -21.08 -17.09 CaMg(CO3)2 + Gypsum -3.77 -8.35 -4.58 CaSO4:2H2O + H2(g) -21.65 -24.75 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + Halite -9.72 -8.15 1.57 NaCl + O2(g) -39.99 -42.88 -2.89 O2 + Quartz 0.59 -3.39 -3.98 SiO2 + Sepiolite -7.17 8.59 15.76 Mg2Si3O7.5OH:3H2O + Sepiolite(d) -10.07 8.59 18.66 Mg2Si3O7.5OH:3H2O + SiO2(a) -0.68 -3.39 -2.71 SiO2 + Sylvite -9.86 -8.96 0.90 KCl + Talc -6.82 14.58 21.40 Mg3Si4O10(OH)2 + + +--------------------------------------------- +Beginning of inverse modeling 1 calculations. +--------------------------------------------- + +Using Cl1 standard precision optimization routine. + +Solution 1: + + Input Delta Input+Delta + pH 6.200e+000 + 0.000e+000 = 6.200e+000 + Al 0.000e+000 + 0.000e+000 = 0.000e+000 + Alkalinity 3.280e-004 + 8.200e-006 = 3.362e-004 + C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000 + C(4) 7.824e-004 + 0.000e+000 = 7.824e-004 + Ca 7.800e-005 + -2.550e-006 = 7.545e-005 + Cl 1.400e-005 + 0.000e+000 = 1.400e-005 + H(0) 0.000e+000 + 0.000e+000 = 0.000e+000 + K 2.800e-005 + -7.000e-007 = 2.730e-005 + Mg 2.900e-005 + 0.000e+000 = 2.900e-005 + Na 1.340e-004 + 0.000e+000 = 1.340e-004 + O(0) 0.000e+000 + 0.000e+000 = 0.000e+000 + S(-2) 0.000e+000 + 0.000e+000 = 0.000e+000 + S(6) 1.000e-005 + 0.000e+000 = 1.000e-005 + Si 2.730e-004 + 0.000e+000 = 2.730e-004 + +Solution 2: + + Input Delta Input+Delta + pH 6.800e+000 + 0.000e+000 = 6.800e+000 + Al 0.000e+000 + 0.000e+000 = 0.000e+000 + Alkalinity 8.951e-004 + -1.480e-005 = 8.803e-004 + C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000 + C(4) 1.199e-003 + 0.000e+000 = 1.199e-003 + Ca 2.600e-004 + 0.000e+000 = 2.600e-004 + Cl 3.000e-005 + 0.000e+000 = 3.000e-005 + H(0) 0.000e+000 + 0.000e+000 = 0.000e+000 + K 4.000e-005 + 1.000e-006 = 4.100e-005 + Mg 7.101e-005 + -8.979e-007 = 7.011e-005 + Na 2.590e-004 + 0.000e+000 = 2.590e-004 + O(0) 0.000e+000 + 0.000e+000 = 0.000e+000 + S(-2) 0.000e+000 + 0.000e+000 = 0.000e+000 + S(6) 2.500e-005 + 0.000e+000 = 2.500e-005 + Si 4.100e-004 + 0.000e+000 = 4.100e-004 + +Solution fractions: Minimum Maximum + Solution 1 1.000e+000 1.000e+000 1.000e+000 + Solution 2 1.000e+000 1.000e+000 1.000e+000 + +Phase mole transfers: Minimum Maximum + Halite 1.600e-005 1.490e-005 1.710e-005 NaCl + Gypsum 1.500e-005 1.413e-005 1.588e-005 CaSO4:2H2O + Kaolinite -3.392e-005 -5.587e-005 -1.224e-005 Al2Si2O5(OH)4 +Ca-Montmorillon -8.090e-005 -1.100e-004 -5.154e-005 Ca0.165Al2.33Si3.67O10(OH)2 + CO2(g) 3.006e-004 2.362e-004 3.655e-004 CO2 + Calcite 1.161e-004 1.007e-004 1.309e-004 CaCO3 + Biotite 1.370e-005 1.317e-005 1.370e-005 KMg3AlSi3O10(OH)2 + Plagioclase 1.758e-004 1.582e-004 1.935e-004 Na0.62Ca0.38Al1.38Si2.62O8 + +Redox mole transfers: + +Sum of residuals (epsilons in documentation): 4.821e+000 +Sum of delta/uncertainty limit: 4.821e+000 +Maximum fractional error in element concentration: 3.269e-002 + +Model contains minimum number of phases. +=============================================================================== + + +Solution 1: + + Input Delta Input+Delta + pH 6.200e+000 + 0.000e+000 = 6.200e+000 + Al 0.000e+000 + 0.000e+000 = 0.000e+000 + Alkalinity 3.280e-004 + 8.200e-006 = 3.362e-004 + C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000 + C(4) 7.824e-004 + 0.000e+000 = 7.824e-004 + Ca 7.800e-005 + -2.550e-006 = 7.545e-005 + Cl 1.400e-005 + 0.000e+000 = 1.400e-005 + H(0) 0.000e+000 + 0.000e+000 = 0.000e+000 + K 2.800e-005 + -7.000e-007 = 2.730e-005 + Mg 2.900e-005 + 0.000e+000 = 2.900e-005 + Na 1.340e-004 + 0.000e+000 = 1.340e-004 + O(0) 0.000e+000 + 0.000e+000 = 0.000e+000 + S(-2) 0.000e+000 + 0.000e+000 = 0.000e+000 + S(6) 1.000e-005 + 0.000e+000 = 1.000e-005 + Si 2.730e-004 + 0.000e+000 = 2.730e-004 + +Solution 2: + + Input Delta Input+Delta + pH 6.800e+000 + 0.000e+000 = 6.800e+000 + Al 0.000e+000 + 0.000e+000 = 0.000e+000 + Alkalinity 8.951e-004 + -1.480e-005 = 8.803e-004 + C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000 + C(4) 1.199e-003 + 0.000e+000 = 1.199e-003 + Ca 2.600e-004 + 0.000e+000 = 2.600e-004 + Cl 3.000e-005 + 0.000e+000 = 3.000e-005 + H(0) 0.000e+000 + 0.000e+000 = 0.000e+000 + K 4.000e-005 + 1.000e-006 = 4.100e-005 + Mg 7.101e-005 + -8.980e-007 = 7.011e-005 + Na 2.590e-004 + 0.000e+000 = 2.590e-004 + O(0) 0.000e+000 + 0.000e+000 = 0.000e+000 + S(-2) 0.000e+000 + 0.000e+000 = 0.000e+000 + S(6) 2.500e-005 + 0.000e+000 = 2.500e-005 + Si 4.100e-004 + 0.000e+000 = 4.100e-004 + +Solution fractions: Minimum Maximum + Solution 1 1.000e+000 1.000e+000 1.000e+000 + Solution 2 1.000e+000 1.000e+000 1.000e+000 + +Phase mole transfers: Minimum Maximum + Halite 1.600e-005 1.490e-005 1.710e-005 NaCl + Gypsum 1.500e-005 1.413e-005 1.588e-005 CaSO4:2H2O + Kaolinite -1.282e-004 -1.403e-004 -1.159e-004 Al2Si2O5(OH)4 + CO2(g) 3.140e-004 2.490e-004 3.794e-004 CO2 + Calcite 1.028e-004 8.680e-005 1.182e-004 CaCO3 + Chalcedony -1.084e-004 -1.473e-004 -6.906e-005 SiO2 + Biotite 1.370e-005 1.317e-005 1.370e-005 KMg3AlSi3O10(OH)2 + Plagioclase 1.758e-004 1.582e-004 1.935e-004 Na0.62Ca0.38Al1.38Si2.62O8 + +Redox mole transfers: + +Sum of residuals (epsilons in documentation): 4.821e+000 +Sum of delta/uncertainty limit: 4.821e+000 +Maximum fractional error in element concentration: 3.269e-002 + +Model contains minimum number of phases. +=============================================================================== + + +Summary of inverse modeling: + + Number of models found: 2 + Number of minimal models found: 2 + Number of infeasible sets of phases saved: 20 + Number of calls to cl1: 62 +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + +------------------------------- +End of Run after 0.589 Seconds. +------------------------------- + diff --git a/phreeqc3-examples/examples_pc/ex17.out b/phreeqc3-examples/examples_pc/ex17.out new file mode 100644 index 00000000..79e80127 --- /dev/null +++ b/phreeqc3-examples/examples_pc/ex17.out @@ -0,0 +1,359 @@ + Input file: ..\examples\ex17 + Output file: ex17.out +Database file: ..\database\pitzer.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + PITZER + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Example 17.--Inverse modeling of Black Sea water evaporation + SOLUTION 1 Black Sea water + units mg/L + density 1.014 + pH 8.0 # estimated + Ca 233 + Mg 679 + Na 5820 + K 193 + S(6) 1460 + Cl 10340 + Br 35 + C 1 CO2(g) -3.5 + SOLUTION 2 Composition during halite precipitation + units mg/L + density 1.271 + pH 5.0 # estimated + Ca 0.0 + Mg 50500 + Na 55200 + K 15800 + S(6) 76200 + Cl 187900 + Br 2670 + C 1 CO2(g) -3.5 + INVERSE_MODELING + solutions 1 2 + uncertainties .025 + range + balances + Br + K + Mg + phases + H2O(g) pre + Calcite pre + CO2(g) pre + Gypsum pre + Halite pre + Glauberite pre + Polyhalite pre + END +----- +TITLE +----- + + Example 17.--Inverse modeling of Black Sea water evaporation + +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. Black Sea water + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 4.401e-004 4.401e-004 + C 8.453e-004 8.453e-004 Equilibrium with CO2(g) + Ca 5.841e-003 5.841e-003 + Cl 2.930e-001 2.930e-001 + K 4.960e-003 4.960e-003 + Mg 2.807e-002 2.807e-002 + Na 2.544e-001 2.544e-001 + S(6) 1.527e-002 1.527e-002 + +----------------------------Description of solution---------------------------- + + pH = 8.000 + pe = 4.000 + Specific Conductance (uS/cm, 25 oC) = 31362 + Density (g/cm3) = 1.01094 + Volume (L) = 1.00889 + Activity of water = 0.990 + Ionic strength = 3.752e-001 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 8.684e-004 + Total CO2 (mol/kg) = 8.453e-004 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.250e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 + Iterations = 9 + Gamma iterations = 3 + Osmotic coefficient = 0.89851 + Density of water = 0.99706 + Total H = 1.110132e+002 + Total O = 5.556983e+001 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.663e-006 9.977e-007 -5.779 -6.001 -0.222 -2.99 + H+ 1.290e-008 1.000e-008 -7.889 -8.000 -0.111 0.00 + H2O 5.551e+001 9.903e-001 1.744 -0.004 0.000 18.07 +Br 4.401e-004 + Br- 4.401e-004 3.004e-004 -3.356 -3.522 -0.166 25.36 +C(4) 8.453e-004 + HCO3- 8.044e-004 4.944e-004 -3.095 -3.306 -0.211 25.95 + CO3-2 1.612e-005 2.264e-006 -4.793 -5.645 -0.853 -1.27 + MgCO3 1.441e-005 1.441e-005 -4.841 -4.841 0.000 -17.09 + CO2 1.036e-005 1.096e-005 -4.985 -4.960 0.024 30.26 +Ca 5.841e-003 + Ca+2 5.841e-003 1.473e-003 -2.233 -2.832 -0.598 -16.97 +Cl 2.930e-001 + Cl- 2.930e-001 1.960e-001 -0.533 -0.708 -0.175 18.61 +K 4.960e-003 + K+ 4.960e-003 3.418e-003 -2.305 -2.466 -0.162 9.48 +Mg 2.807e-002 + Mg+2 2.805e-002 7.511e-003 -1.552 -2.124 -0.572 -20.69 + MgCO3 1.441e-005 1.441e-005 -4.841 -4.841 0.000 -17.09 + MgOH+ 1.244e-006 1.155e-006 -5.905 -5.938 -0.032 (0) +Na 2.544e-001 + Na+ 2.544e-001 1.836e-001 -0.595 -0.736 -0.142 -0.79 +S(6) 1.527e-002 + SO4-2 1.527e-002 2.117e-003 -1.816 -2.674 -0.858 17.27 + HSO4- 2.952e-009 2.017e-009 -8.530 -8.695 -0.165 40.79 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite -1.28 -5.51 -4.22 CaSO4 + Aragonite -0.26 -8.48 -8.22 CaCO3 + Arcanite -5.83 -7.61 -1.78 K2SO4 + Bischofite -8.02 -3.57 4.46 MgCl2:6H2O + Bloedite -6.62 -8.96 -2.35 Na2Mg(SO4)2:4H2O + Brucite -3.25 -14.13 -10.88 Mg(OH)2 + Burkeite -14.64 -15.41 -0.77 Na6CO3(SO4)2 + Calcite -0.07 -8.48 -8.41 CaCO3 + Carnallite -11.07 -6.74 4.33 KMgCl3:6H2O + CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. + Dolomite 0.84 -16.25 -17.08 CaMg(CO3)2 + Epsomite -2.95 -4.83 -1.88 MgSO4:7H2O + Gaylussite -6.19 -15.62 -9.42 CaNa2(CO3)2:5H2O + Glaserite -9.68 -13.48 -3.80 NaK3(SO4)2 + Glauberite -4.41 -9.65 -5.25 Na2Ca(SO4)2 + Gypsum -0.93 -5.51 -4.58 CaSO4:2H2O + H2O(g) -1.51 -0.00 1.50 H2O + Halite -3.01 -1.44 1.57 NaCl + Hexahydrite -3.19 -4.82 -1.63 MgSO4:6H2O + Kainite -7.79 -7.99 -0.19 KMgClSO4:3H2O + Kalicinite -6.05 -16.11 -10.06 KHCO3 + Kieserite -4.68 -4.80 -0.12 MgSO4:H2O + Labile_S -8.14 -13.81 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -3.93 -4.82 -0.89 MgSO4:4H2O + Leonite -8.44 -12.42 -3.98 K2Mg(SO4)2:4H2O + Magnesite 0.06 -7.77 -7.83 MgCO3 + Mirabilite -2.98 -4.19 -1.21 Na2SO4:10H2O + Misenite -75.64 -86.45 -10.81 K8H6(SO4)7 + Nahcolite -3.64 -14.38 -10.74 NaHCO3 + Natron -6.34 -7.16 -0.82 Na2CO3:10H2O + Nesquehonite -2.62 -7.78 -5.17 MgCO3:3H2O + Pentahydrite -3.53 -4.82 -1.28 MgSO4:5H2O + Pirssonite -6.37 -15.60 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -9.68 -23.43 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.64 -14.83 -5.19 Ca(OH)2 + Schoenite -8.10 -12.43 -4.33 K2Mg(SO4)2:6H2O + Sylvite -4.07 -3.17 0.90 KCl + Syngenite -5.67 -13.12 -7.45 K2Ca(SO4)2:H2O + Trona -10.12 -21.51 -11.38 Na3H(CO3)2:2H2O + + +Initial solution 2. Composition during halite precipitation + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 3.785e-002 3.785e-002 + C 7.206e-006 7.206e-006 Equilibrium with CO2(g) + Cl 6.004e+000 6.004e+000 + K 4.578e-001 4.578e-001 + Mg 2.354e+000 2.354e+000 + Na 2.720e+000 2.720e+000 + S(6) 8.986e-001 8.986e-001 + +----------------------------Description of solution---------------------------- + + pH = 5.000 + pe = 4.000 + Specific Conductance (uS/cm, 25 oC) = 598313 + Density (g/cm3) = 1.26987 + Volume (L) = 1.17915 + Activity of water = 0.681 + Ionic strength = 1.111e+001 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 7.758e-006 + Total CO2 (mol/kg) = 7.206e-006 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 4.629e-002 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.29 + Iterations = 16 + Gamma iterations = 7 + Osmotic coefficient = 1.71249 + Density of water = 0.99706 + Total H = 1.110124e+002 + Total O = 5.910065e+001 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 5.602e-007 1.000e-005 -6.252 -5.000 1.252 0.00 + OH- 1.205e-008 6.857e-010 -7.919 -9.164 -1.245 9.31 + H2O 5.551e+001 6.806e-001 1.744 -0.167 0.000 18.07 +Br 3.785e-002 + Br- 3.785e-002 4.950e-002 -1.422 -1.305 0.116 27.92 +C(4) 7.206e-006 + HCO3- 4.558e-006 3.398e-007 -5.341 -6.469 -1.128 47.51 + CO2 2.575e-006 1.096e-005 -5.589 -4.960 0.629 30.26 + MgCO3 6.713e-008 6.713e-008 -7.173 -7.173 0.000 -17.09 + CO3-2 5.877e-009 1.556e-012 -8.231 -11.808 -3.577 14.84 +Cl 6.004e+000 + Cl- 6.004e+000 4.512e+000 0.778 0.654 -0.124 20.71 +K 4.578e-001 + K+ 4.578e-001 4.785e-001 -0.339 -0.320 0.019 14.34 +Mg 2.354e+000 + Mg+2 2.354e+000 5.091e+001 0.372 1.707 1.335 -15.59 + MgOH+ 6.271e-006 5.379e-006 -5.203 -5.269 -0.067 (0) + MgCO3 6.713e-008 6.713e-008 -7.173 -7.173 0.000 -17.09 +Na 2.720e+000 + Na+ 2.720e+000 8.671e+000 0.435 0.938 0.503 2.74 +S(6) 8.986e-001 + SO4-2 8.986e-001 2.260e-003 -0.046 -2.646 -2.599 31.36 + HSO4- 2.669e-006 2.153e-006 -5.574 -5.667 -0.093 42.44 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Arcanite -1.51 -3.29 -1.78 K2SO4 + Bischofite -2.44 2.01 4.46 MgCl2:6H2O + Bloedite -0.03 -2.38 -2.35 Na2Mg(SO4)2:4H2O + Brucite -5.74 -16.62 -10.88 Mg(OH)2 + Burkeite -10.70 -11.47 -0.77 Na6CO3(SO4)2 + Carnallite -1.98 2.35 4.33 KMgCl3:6H2O + CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. + Epsomite -0.23 -2.11 -1.88 MgSO4:7H2O + Glaserite -1.51 -5.31 -3.80 NaK3(SO4)2 + H2O(g) -1.67 -0.17 1.50 H2O + Halite 0.02 1.59 1.57 NaCl + Hexahydrite -0.31 -1.94 -1.63 MgSO4:6H2O + Kainite -0.91 -1.11 -0.19 KMgClSO4:3H2O + Kalicinite -7.07 -17.13 -10.06 KHCO3 + Kieserite -0.98 -1.11 -0.12 MgSO4:H2O + Leonhardite -0.72 -1.61 -0.89 MgSO4:4H2O + Leonite -0.91 -4.89 -3.98 K2Mg(SO4)2:4H2O + Magnesite -2.27 -10.10 -7.83 MgCO3 + Mirabilite -1.23 -2.44 -1.21 Na2SO4:10H2O + Misenite -40.28 -51.08 -10.81 K8H6(SO4)7 + Nahcolite -5.13 -15.87 -10.74 NaHCO3 + Natron -10.78 -11.60 -0.82 Na2CO3:10H2O + Nesquehonite -5.44 -10.60 -5.17 MgCO3:3H2O + Pentahydrite -0.49 -1.77 -1.28 MgSO4:5H2O + Schoenite -0.90 -5.23 -4.33 K2Mg(SO4)2:6H2O + Sylvite -0.57 0.33 0.90 KCl + Trona -14.75 -26.14 -11.38 Na3H(CO3)2:2H2O + + +--------------------------------------------- +Beginning of inverse modeling 1 calculations. +--------------------------------------------- + +Using Cl1 standard precision optimization routine. + +Solution 1: Black Sea water + + Input Delta Input+Delta + pH 8.000e+000 + 0.000e+000 = 8.000e+000 + Alkalinity 8.684e-004 + 0.000e+000 = 8.684e-004 + Br 4.401e-004 + 0.000e+000 = 4.401e-004 + C(4) 8.453e-004 + 0.000e+000 = 8.453e-004 + Ca 5.841e-003 + 0.000e+000 = 5.841e-003 + Cl 2.930e-001 + 8.006e-004 = 2.938e-001 + K 4.960e-003 + 1.034e-004 = 5.063e-003 + Mg 2.807e-002 + -7.018e-004 = 2.737e-002 + Na 2.544e-001 + 0.000e+000 = 2.544e-001 + S(6) 1.527e-002 + 7.486e-005 = 1.535e-002 + +Solution 2: Composition during halite precipitation + + Input Delta Input+Delta + pH 5.000e+000 + 0.000e+000 = 5.000e+000 + Alkalinity 7.758e-006 + -1.940e-007 = 7.564e-006 + Br 3.785e-002 + 9.440e-004 = 3.880e-002 + C(4) 7.206e-006 + 1.802e-007 = 7.387e-006 + Ca 0.000e+000 + 0.000e+000 = 0.000e+000 + Cl 6.004e+000 + 1.501e-001 = 6.154e+000 + K 4.578e-001 + -1.144e-002 = 4.464e-001 + Mg 2.354e+000 + 5.884e-002 = 2.413e+000 + Na 2.720e+000 + -4.642e-002 = 2.674e+000 + S(6) 8.986e-001 + -2.247e-002 = 8.761e-001 + +Solution fractions: Minimum Maximum + Solution 1 8.815e+001 8.780e+001 8.815e+001 + Solution 2 1.000e+000 1.000e+000 1.000e+000 + +Phase mole transfers: Minimum Maximum + H2O(g) -4.837e+003 -4.817e+003 -4.817e+003 H2O + Calcite -3.827e-002 -3.923e-002 -3.716e-002 CaCO3 + CO2(g) -3.624e-002 -3.906e-002 -3.328e-002 CO2 + Gypsum -4.767e-001 -4.905e-001 -4.609e-001 CaSO4:2H2O + Halite -1.975e+001 -2.033e+001 -1.901e+001 NaCl + +Redox mole transfers: + +Sum of residuals (epsilons in documentation): 1.923e+002 +Sum of delta/uncertainty limit: 9.820e+000 +Maximum fractional error in element concentration: 2.500e-002 + +Model contains minimum number of phases. +=============================================================================== + + +Summary of inverse modeling: + + Number of models found: 1 + Number of minimal models found: 1 + Number of infeasible sets of phases saved: 11 + Number of calls to cl1: 29 +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + +------------------------------- +End of Run after 0.593 Seconds. +------------------------------- + diff --git a/phreeqc3-examples/examples_pc/ex17b.out b/phreeqc3-examples/examples_pc/ex17b.out new file mode 100644 index 00000000..b171fa9b --- /dev/null +++ b/phreeqc3-examples/examples_pc/ex17b.out @@ -0,0 +1,3667 @@ + Input file: ..\examples\ex17b + Output file: ex17b.out +Database file: ..\database\pitzer.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + PITZER + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + SOLUTION 1 Black Sea water + units mg/L + density 1.014 + pH 8.0 # estimated + Ca 233 + Mg 679 + Na 5820 + K 193 + S(6) 1460 + Cl 10340 + Br 35 + C 1 CO2(g) -3.5 + EQUILIBRIUM_PHASES + CO2(g) -3.5 10 + Calcite 0 0 + Gypsum 0 0 + Anhydrite 0 0 + Glauberite 0 0 + Polyhalite 0 0 + Epsomite 0 0 + Kieserite 0 0 + Hexahydrite 0 0 + Halite 0 0 + Bischofite 0 0 + Carnallite 0 0 + USER_GRAPH Example 17B + -head H2O Na K Mg Ca Cl SO4 Calcite Gypsum Anhydrite Halite Glauberite Polyhalite + -init false + -axis_scale x_axis 0 100 + -axis_scale y_axis -5 1. 1 + -axis_scale sy_axis -5 10 5 100 + -axis_titles "Concentration factor" "Log(Molality)" "Log(Moles of solid)" + -chart_title "Evaporating Black Sea water" + -start + 10 graph_x 1 / tot("water") + 20 graph_y log10(tot("Na")), log10(tot("K")), log10(tot("Mg")), log10(tot("Ca")), log10(tot("Cl")), log10(tot("S")) + 30 if equi("Calcite") > 1e-5 then graph_sy log10(equi("Calcite")) else graph_sy -5 + 35 if equi("Gypsum") > 1e-5 then graph_sy log10(equi("Gypsum")) else graph_sy -5 + 40 if equi("Anhydrite") > 1e-5 then graph_sy log10(equi("Anhydrite")) else graph_sy -5 + 50 if equi("Halite") > 1e-5 then graph_sy log10(equi("Halite")) else graph_sy -5 + 60 if equi("Glauberite") > 1e-5 then graph_sy log10(equi("Glauberite")) else graph_sy -5 + 70 if equi("Polyhalite") > 1e-5 then graph_sy log10(equi("Polyhalite")) else graph_sy -5 + 80 if STEP_NO > 20 THEN PRINT "x", "Na", "K", "Mg", "Ca", "Cl", "S" + 90 if STEP_NO > 20 THEN PRINT 1 / tot("water"), (tot("Na")), (tot("K")), (tot("Mg")), (tot("Ca")), (tot("Cl")), (tot("S")) + -end + REACTION + H2O -1 + 0 36 3*4 6*1 2*0.25 0.176 4*0.05 5*0.03 + INCREMENTAL_REACTIONS true + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. Black Sea water + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 4.401e-004 4.401e-004 + C 8.453e-004 8.453e-004 Equilibrium with CO2(g) + Ca 5.841e-003 5.841e-003 + Cl 2.930e-001 2.930e-001 + K 4.960e-003 4.960e-003 + Mg 2.807e-002 2.807e-002 + Na 2.544e-001 2.544e-001 + S(6) 1.527e-002 1.527e-002 + +----------------------------Description of solution---------------------------- + + pH = 8.000 + pe = 4.000 + Specific Conductance (uS/cm, 25 oC) = 31362 + Density (g/cm3) = 1.01094 + Volume (L) = 1.00889 + Activity of water = 0.990 + Ionic strength = 3.752e-001 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 8.684e-004 + Total CO2 (mol/kg) = 8.453e-004 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.250e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 + Iterations = 9 + Gamma iterations = 3 + Osmotic coefficient = 0.89851 + Density of water = 0.99706 + Total H = 1.110132e+002 + Total O = 5.556983e+001 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.663e-006 9.977e-007 -5.779 -6.001 -0.222 -2.99 + H+ 1.290e-008 1.000e-008 -7.889 -8.000 -0.111 0.00 + H2O 5.551e+001 9.903e-001 1.744 -0.004 0.000 18.07 +Br 4.401e-004 + Br- 4.401e-004 3.004e-004 -3.356 -3.522 -0.166 25.36 +C(4) 8.453e-004 + HCO3- 8.044e-004 4.944e-004 -3.095 -3.306 -0.211 25.95 + CO3-2 1.612e-005 2.264e-006 -4.793 -5.645 -0.853 -1.27 + MgCO3 1.441e-005 1.441e-005 -4.841 -4.841 0.000 -17.09 + CO2 1.036e-005 1.096e-005 -4.985 -4.960 0.024 30.26 +Ca 5.841e-003 + Ca+2 5.841e-003 1.473e-003 -2.233 -2.832 -0.598 -16.97 +Cl 2.930e-001 + Cl- 2.930e-001 1.960e-001 -0.533 -0.708 -0.175 18.61 +K 4.960e-003 + K+ 4.960e-003 3.418e-003 -2.305 -2.466 -0.162 9.48 +Mg 2.807e-002 + Mg+2 2.805e-002 7.511e-003 -1.552 -2.124 -0.572 -20.69 + MgCO3 1.441e-005 1.441e-005 -4.841 -4.841 0.000 -17.09 + MgOH+ 1.244e-006 1.155e-006 -5.905 -5.938 -0.032 (0) +Na 2.544e-001 + Na+ 2.544e-001 1.836e-001 -0.595 -0.736 -0.142 -0.79 +S(6) 1.527e-002 + SO4-2 1.527e-002 2.117e-003 -1.816 -2.674 -0.858 17.27 + HSO4- 2.952e-009 2.017e-009 -8.530 -8.695 -0.165 40.79 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite -1.28 -5.51 -4.22 CaSO4 + Aragonite -0.26 -8.48 -8.22 CaCO3 + Arcanite -5.83 -7.61 -1.78 K2SO4 + Bischofite -8.02 -3.57 4.46 MgCl2:6H2O + Bloedite -6.62 -8.96 -2.35 Na2Mg(SO4)2:4H2O + Brucite -3.25 -14.13 -10.88 Mg(OH)2 + Burkeite -14.64 -15.41 -0.77 Na6CO3(SO4)2 + Calcite -0.07 -8.48 -8.41 CaCO3 + Carnallite -11.07 -6.74 4.33 KMgCl3:6H2O + CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. + Dolomite 0.84 -16.25 -17.08 CaMg(CO3)2 + Epsomite -2.95 -4.83 -1.88 MgSO4:7H2O + Gaylussite -6.19 -15.62 -9.42 CaNa2(CO3)2:5H2O + Glaserite -9.68 -13.48 -3.80 NaK3(SO4)2 + Glauberite -4.41 -9.65 -5.25 Na2Ca(SO4)2 + Gypsum -0.93 -5.51 -4.58 CaSO4:2H2O + H2O(g) -1.51 -0.00 1.50 H2O + Halite -3.01 -1.44 1.57 NaCl + Hexahydrite -3.19 -4.82 -1.63 MgSO4:6H2O + Kainite -7.79 -7.99 -0.19 KMgClSO4:3H2O + Kalicinite -6.05 -16.11 -10.06 KHCO3 + Kieserite -4.68 -4.80 -0.12 MgSO4:H2O + Labile_S -8.14 -13.81 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -3.93 -4.82 -0.89 MgSO4:4H2O + Leonite -8.44 -12.42 -3.98 K2Mg(SO4)2:4H2O + Magnesite 0.06 -7.77 -7.83 MgCO3 + Mirabilite -2.98 -4.19 -1.21 Na2SO4:10H2O + Misenite -75.64 -86.45 -10.81 K8H6(SO4)7 + Nahcolite -3.64 -14.38 -10.74 NaHCO3 + Natron -6.34 -7.16 -0.82 Na2CO3:10H2O + Nesquehonite -2.62 -7.78 -5.17 MgCO3:3H2O + Pentahydrite -3.53 -4.82 -1.28 MgSO4:5H2O + Pirssonite -6.37 -15.60 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -9.68 -23.43 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.64 -14.83 -5.19 Ca(OH)2 + Schoenite -8.10 -12.43 -4.33 K2Mg(SO4)2:6H2O + Sylvite -4.07 -3.17 0.90 KCl + Syngenite -5.67 -13.12 -7.45 K2Ca(SO4)2:H2O + Trona -10.12 -21.51 -11.38 Na3H(CO3)2:2H2O + + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 0.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -1.28 -5.51 -4.22 0.000e+000 0 0.000e+000 +Bischofite -8.02 -3.57 4.46 0.000e+000 0 0.000e+000 +CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 2.309e-013 +Calcite -0.07 -8.48 -8.41 0.000e+000 0 0.000e+000 +Carnallite -11.07 -6.74 4.33 0.000e+000 0 0.000e+000 +Epsomite -2.95 -4.83 -1.88 0.000e+000 0 0.000e+000 +Glauberite -4.41 -9.65 -5.25 0.000e+000 0 0.000e+000 +Gypsum -0.93 -5.51 -4.58 0.000e+000 0 0.000e+000 +Halite -3.01 -1.44 1.57 0.000e+000 0 0.000e+000 +Hexahydrite -3.19 -4.82 -1.63 0.000e+000 0 0.000e+000 +Kieserite -4.68 -4.80 -0.12 0.000e+000 0 0.000e+000 +Polyhalite -9.68 -23.43 -13.74 0.000e+000 0 0.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 4.401e-004 4.401e-004 + C 8.453e-004 8.453e-004 + Ca 5.841e-003 5.841e-003 + Cl 2.930e-001 2.930e-001 + K 4.960e-003 4.960e-003 + Mg 2.807e-002 2.807e-002 + Na 2.544e-001 2.544e-001 + S 1.527e-002 1.527e-002 + +----------------------------Description of solution---------------------------- + + pH = 8.000 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 31362 + Density (g/cm3) = 1.01094 + Volume (L) = 1.00889 + Activity of water = 0.990 + Ionic strength = 3.752e-001 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 8.684e-004 + Total CO2 (mol/kg) = 8.453e-004 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.250e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 + Iterations = 13 + Gamma iterations = 5 + Osmotic coefficient = 0.89851 + Density of water = 0.99706 + Total H = 1.110132e+002 + Total O = 5.556983e+001 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.663e-006 9.977e-007 -5.779 -6.001 -0.222 -2.99 + H+ 1.290e-008 1.000e-008 -7.889 -8.000 -0.111 0.00 + H2O 5.551e+001 9.903e-001 1.744 -0.004 0.000 18.07 +Br 4.401e-004 + Br- 4.401e-004 3.004e-004 -3.356 -3.522 -0.166 25.36 +C(4) 8.453e-004 + HCO3- 8.044e-004 4.944e-004 -3.095 -3.306 -0.211 25.95 + CO3-2 1.612e-005 2.264e-006 -4.793 -5.645 -0.853 -1.27 + MgCO3 1.441e-005 1.441e-005 -4.841 -4.841 0.000 -17.09 + CO2 1.036e-005 1.096e-005 -4.985 -4.960 0.024 30.26 +Ca 5.841e-003 + Ca+2 5.841e-003 1.473e-003 -2.233 -2.832 -0.598 -16.97 +Cl 2.930e-001 + Cl- 2.930e-001 1.960e-001 -0.533 -0.708 -0.175 18.61 +K 4.960e-003 + K+ 4.960e-003 3.418e-003 -2.305 -2.466 -0.162 9.48 +Mg 2.807e-002 + Mg+2 2.805e-002 7.511e-003 -1.552 -2.124 -0.572 -20.69 + MgCO3 1.441e-005 1.441e-005 -4.841 -4.841 0.000 -17.09 + MgOH+ 1.244e-006 1.155e-006 -5.905 -5.938 -0.032 (0) +Na 2.544e-001 + Na+ 2.544e-001 1.836e-001 -0.595 -0.736 -0.142 -0.79 +S(6) 1.527e-002 + SO4-2 1.527e-002 2.117e-003 -1.816 -2.674 -0.858 17.27 + HSO4- 2.952e-009 2.017e-009 -8.530 -8.695 -0.165 40.79 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite -1.28 -5.51 -4.22 CaSO4 + Aragonite -0.26 -8.48 -8.22 CaCO3 + Arcanite -5.83 -7.61 -1.78 K2SO4 + Bischofite -8.02 -3.57 4.46 MgCl2:6H2O + Bloedite -6.62 -8.96 -2.35 Na2Mg(SO4)2:4H2O + Brucite -3.25 -14.13 -10.88 Mg(OH)2 + Burkeite -14.64 -15.41 -0.77 Na6CO3(SO4)2 + Calcite -0.07 -8.48 -8.41 CaCO3 + Carnallite -11.07 -6.74 4.33 KMgCl3:6H2O + CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. + Dolomite 0.84 -16.25 -17.08 CaMg(CO3)2 + Epsomite -2.95 -4.83 -1.88 MgSO4:7H2O + Gaylussite -6.19 -15.62 -9.42 CaNa2(CO3)2:5H2O + Glaserite -9.68 -13.48 -3.80 NaK3(SO4)2 + Glauberite -4.41 -9.65 -5.25 Na2Ca(SO4)2 + Gypsum -0.93 -5.51 -4.58 CaSO4:2H2O + H2O(g) -1.51 -0.00 1.50 H2O + Halite -3.01 -1.44 1.57 NaCl + Hexahydrite -3.19 -4.82 -1.63 MgSO4:6H2O + Kainite -7.79 -7.99 -0.19 KMgClSO4:3H2O + Kalicinite -6.05 -16.11 -10.06 KHCO3 + Kieserite -4.68 -4.80 -0.12 MgSO4:H2O + Labile_S -8.14 -13.81 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -3.93 -4.82 -0.89 MgSO4:4H2O + Leonite -8.44 -12.42 -3.98 K2Mg(SO4)2:4H2O + Magnesite 0.06 -7.77 -7.83 MgCO3 + Mirabilite -2.98 -4.19 -1.21 Na2SO4:10H2O + Misenite -75.64 -86.45 -10.81 K8H6(SO4)7 + Nahcolite -3.64 -14.38 -10.74 NaHCO3 + Natron -6.34 -7.16 -0.82 Na2CO3:10H2O + Nesquehonite -2.62 -7.78 -5.17 MgCO3:3H2O + Pentahydrite -3.53 -4.82 -1.28 MgSO4:5H2O + Pirssonite -6.37 -15.60 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -9.68 -23.43 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.64 -14.83 -5.19 Ca(OH)2 + Schoenite -8.10 -12.43 -4.33 K2Mg(SO4)2:6H2O + Sylvite -4.07 -3.17 0.90 KCl + Syngenite -5.67 -13.12 -7.45 K2Ca(SO4)2:H2O + Trona -10.12 -21.51 -11.38 Na3H(CO3)2:2H2O + + +Reaction step 2. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 3.600e+001 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.78 -5.01 -4.22 0.000e+000 0 0.000e+000 +Bischofite -6.82 -2.36 4.46 0.000e+000 0 0.000e+000 +CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 2.904e-004 +Calcite 0.00 -8.41 -8.41 0.000e+000 3.020e-004 3.020e-004 +Carnallite -9.04 -4.71 4.33 0.000e+000 0 0.000e+000 +Epsomite -2.45 -4.34 -1.88 0.000e+000 0 0.000e+000 +Glauberite -2.91 -8.15 -5.25 0.000e+000 0 0.000e+000 +Gypsum -0.45 -5.03 -4.58 0.000e+000 0 0.000e+000 +Halite -2.16 -0.59 1.57 0.000e+000 0 0.000e+000 +Hexahydrite -2.69 -4.32 -1.63 0.000e+000 0 0.000e+000 +Kieserite -4.14 -4.26 -0.12 0.000e+000 0 0.000e+000 +Polyhalite -7.21 -20.95 -13.74 0.000e+000 0 0.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 1.252e-003 4.401e-004 + C 7.196e-004 2.529e-004 + Ca 1.576e-002 5.539e-003 + Cl 8.339e-001 2.930e-001 + K 1.411e-002 4.960e-003 + Mg 7.987e-002 2.807e-002 + Na 7.238e-001 2.544e-001 + S 4.345e-002 1.527e-002 + +----------------------------Description of solution---------------------------- + + pH = 7.844 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 70310 + Density (g/cm3) = 1.03532 + Volume (L) = 0.35861 + Activity of water = 0.972 + Ionic strength = 1.065e+000 + Mass of water (kg) = 3.514e-001 + Total alkalinity (eq/kg) = 7.522e-004 + Total CO2 (mol/kg) = 7.196e-004 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.250e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 + Iterations = 20 + Gamma iterations = 5 + Osmotic coefficient = 0.91486 + Density of water = 0.99706 + Total H = 3.901324e+001 + Total O = 1.956834e+001 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.457e-006 6.842e-007 -5.836 -6.165 -0.328 -1.97 + H+ 1.634e-008 1.432e-008 -7.787 -7.844 -0.058 0.00 + H2O 5.551e+001 9.722e-001 1.744 -0.012 0.000 18.07 +Br 1.252e-003 + Br- 1.252e-003 7.911e-004 -2.902 -3.102 -0.200 25.75 +C(4) 7.196e-004 + HCO3- 6.720e-004 3.391e-004 -3.173 -3.470 -0.297 27.57 + CO3-2 1.927e-005 1.085e-006 -4.715 -5.965 -1.250 0.69 + MgCO3 1.899e-005 1.899e-005 -4.722 -4.722 0.000 -17.09 + CO2 9.348e-006 1.096e-005 -5.029 -4.960 0.069 30.26 +Ca 1.576e-002 + Ca+2 1.576e-002 3.619e-003 -1.802 -2.441 -0.639 -16.43 +Cl 8.339e-001 + Cl- 8.339e-001 4.997e-001 -0.079 -0.301 -0.222 18.97 +K 1.411e-002 + K+ 1.411e-002 8.942e-003 -1.850 -2.049 -0.198 9.88 +Mg 7.987e-002 + Mg+2 7.985e-002 2.066e-002 -1.098 -1.685 -0.587 -20.14 + MgCO3 1.899e-005 1.899e-005 -4.722 -4.722 0.000 -17.09 + MgOH+ 2.209e-006 2.178e-006 -5.656 -5.662 -0.006 (0) +Na 7.238e-001 + Na+ 7.238e-001 5.131e-001 -0.140 -0.290 -0.149 -0.35 +S(6) 4.345e-002 + SO4-2 4.345e-002 2.722e-003 -1.362 -2.565 -1.203 19.51 + HSO4- 6.080e-009 3.712e-009 -8.216 -8.430 -0.214 41.13 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite -0.78 -5.01 -4.22 CaSO4 + Aragonite -0.19 -8.41 -8.22 CaCO3 + Arcanite -4.89 -6.66 -1.78 K2SO4 + Bischofite -6.82 -2.36 4.46 MgCl2:6H2O + Bloedite -5.10 -7.44 -2.35 Na2Mg(SO4)2:4H2O + Brucite -3.13 -14.01 -10.88 Mg(OH)2 + Burkeite -12.06 -12.83 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 + Carnallite -9.04 -4.71 4.33 KMgCl3:6H2O + CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. + Dolomite 1.03 -16.06 -17.08 CaMg(CO3)2 + Epsomite -2.45 -4.34 -1.88 MgSO4:7H2O + Gaylussite -5.59 -15.01 -9.42 CaNa2(CO3)2:5H2O + Glaserite -7.76 -11.57 -3.80 NaK3(SO4)2 + Glauberite -2.91 -8.15 -5.25 Na2Ca(SO4)2 + Gypsum -0.45 -5.03 -4.58 CaSO4:2H2O + H2O(g) -1.52 -0.01 1.50 H2O + Halite -2.16 -0.59 1.57 NaCl + Hexahydrite -2.69 -4.32 -1.63 MgSO4:6H2O + Kainite -6.44 -6.64 -0.19 KMgClSO4:3H2O + Kalicinite -5.80 -15.86 -10.06 KHCO3 + Kieserite -4.14 -4.26 -0.12 MgSO4:H2O + Labile_S -5.65 -11.32 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -3.41 -4.30 -0.89 MgSO4:4H2O + Leonite -6.98 -10.96 -3.98 K2Mg(SO4)2:4H2O + Magnesite 0.18 -7.65 -7.83 MgCO3 + Mirabilite -2.05 -3.27 -1.21 Na2SO4:10H2O + Misenite -70.60 -81.41 -10.81 K8H6(SO4)7 + Nahcolite -3.36 -14.10 -10.74 NaHCO3 + Natron -5.84 -6.67 -0.82 Na2CO3:10H2O + Nesquehonite -2.52 -7.69 -5.17 MgCO3:3H2O + Pentahydrite -3.03 -4.31 -1.28 MgSO4:5H2O + Pirssonite -5.74 -14.98 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -7.21 -20.95 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.58 -14.77 -5.19 Ca(OH)2 + Schoenite -6.66 -10.99 -4.33 K2Mg(SO4)2:6H2O + Sylvite -3.25 -2.35 0.90 KCl + Syngenite -4.23 -11.68 -7.45 K2Ca(SO4)2:H2O + Trona -9.28 -20.67 -11.38 Na3H(CO3)2:2H2O + + +Reaction step 3. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 4.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.66 -4.89 -4.22 0.000e+000 0 0.000e+000 +Bischofite -6.53 -2.07 4.46 0.000e+000 0 0.000e+000 +CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 3.246e-005 +Calcite 0.00 -8.41 -8.41 3.020e-004 3.365e-004 3.451e-005 +Carnallite -8.57 -4.24 4.33 0.000e+000 0 0.000e+000 +Epsomite -2.35 -4.23 -1.88 0.000e+000 0 0.000e+000 +Glauberite -2.57 -7.81 -5.25 0.000e+000 0 0.000e+000 +Gypsum -0.34 -4.92 -4.58 0.000e+000 0 0.000e+000 +Halite -1.96 -0.39 1.57 0.000e+000 0 0.000e+000 +Hexahydrite -2.58 -4.21 -1.63 0.000e+000 0 0.000e+000 +Kieserite -4.01 -4.13 -0.12 0.000e+000 0 0.000e+000 +Polyhalite -6.65 -20.39 -13.74 0.000e+000 0 0.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 1.575e-003 4.401e-004 + C 6.655e-004 1.859e-004 + Ca 1.970e-002 5.505e-003 + Cl 1.049e+000 2.930e-001 + K 1.775e-002 4.960e-003 + Mg 1.005e-001 2.807e-002 + Na 9.105e-001 2.544e-001 + S 5.466e-002 1.527e-002 + +----------------------------Description of solution---------------------------- + + pH = 7.790 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 82662 + Density (g/cm3) = 1.04470 + Volume (L) = 0.28640 + Activity of water = 0.965 + Ionic strength = 1.339e+000 + Mass of water (kg) = 2.794e-001 + Total alkalinity (eq/kg) = 6.991e-004 + Total CO2 (mol/kg) = 6.655e-004 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.250e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 + Iterations = 15 + Gamma iterations = 5 + Osmotic coefficient = 0.92627 + Density of water = 0.99706 + Total H = 3.101324e+001 + Total O = 1.556817e+001 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.364e-006 5.990e-007 -5.865 -6.223 -0.358 -1.60 + H+ 1.728e-008 1.623e-008 -7.762 -7.790 -0.027 0.00 + H2O 5.551e+001 9.647e-001 1.744 -0.016 0.000 18.07 +Br 1.575e-003 + Br- 1.575e-003 9.876e-004 -2.803 -3.005 -0.203 25.87 +C(4) 6.655e-004 + HCO3- 6.179e-004 2.968e-004 -3.209 -3.528 -0.318 28.17 + MgCO3 1.952e-005 1.952e-005 -4.709 -4.709 0.000 -17.09 + CO3-2 1.914e-005 8.375e-007 -4.718 -6.077 -1.359 1.31 + CO2 8.974e-006 1.096e-005 -5.047 -4.960 0.087 30.26 +Ca 1.970e-002 + Ca+2 1.970e-002 4.686e-003 -1.705 -2.329 -0.624 -16.27 +Cl 1.049e+000 + Cl- 1.049e+000 6.161e-001 0.021 -0.210 -0.231 19.08 +K 1.775e-002 + K+ 1.775e-002 1.112e-002 -1.751 -1.954 -0.203 10.01 +Mg 1.005e-001 + Mg+2 1.005e-001 2.751e-002 -0.998 -1.561 -0.563 -19.97 + MgCO3 1.952e-005 1.952e-005 -4.709 -4.709 0.000 -17.09 + MgOH+ 2.578e-006 2.539e-006 -5.589 -5.595 -0.007 (0) +Na 9.105e-001 + Na+ 9.105e-001 6.539e-001 -0.041 -0.184 -0.144 -0.22 +S(6) 5.466e-002 + SO4-2 5.466e-002 2.769e-003 -1.262 -2.558 -1.295 20.17 + HSO4- 7.203e-009 4.280e-009 -8.143 -8.369 -0.226 41.22 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite -0.66 -4.89 -4.22 CaSO4 + Aragonite -0.19 -8.41 -8.22 CaCO3 + Arcanite -4.69 -6.47 -1.78 K2SO4 + Bischofite -6.53 -2.07 4.46 MgCl2:6H2O + Bloedite -4.76 -7.11 -2.35 Na2Mg(SO4)2:4H2O + Brucite -3.13 -14.01 -10.88 Mg(OH)2 + Burkeite -11.53 -12.30 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 + Carnallite -8.57 -4.24 4.33 KMgCl3:6H2O + CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. + Dolomite 1.04 -16.04 -17.08 CaMg(CO3)2 + Epsomite -2.35 -4.23 -1.88 MgSO4:7H2O + Gaylussite -5.51 -14.93 -9.42 CaNa2(CO3)2:5H2O + Glaserite -7.36 -11.16 -3.80 NaK3(SO4)2 + Glauberite -2.57 -7.81 -5.25 Na2Ca(SO4)2 + Gypsum -0.34 -4.92 -4.58 CaSO4:2H2O + H2O(g) -1.52 -0.02 1.50 H2O + Halite -1.96 -0.39 1.57 NaCl + Hexahydrite -2.58 -4.21 -1.63 MgSO4:6H2O + Kainite -6.14 -6.33 -0.19 KMgClSO4:3H2O + Kalicinite -5.76 -15.82 -10.06 KHCO3 + Kieserite -4.01 -4.13 -0.12 MgSO4:H2O + Labile_S -5.10 -10.77 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -3.29 -4.18 -0.89 MgSO4:4H2O + Leonite -6.67 -10.65 -3.98 K2Mg(SO4)2:4H2O + Magnesite 0.20 -7.64 -7.83 MgCO3 + Mirabilite -1.87 -3.08 -1.21 Na2SO4:10H2O + Misenite -69.47 -80.28 -10.81 K8H6(SO4)7 + Nahcolite -3.31 -14.05 -10.74 NaHCO3 + Natron -5.78 -6.60 -0.82 Na2CO3:10H2O + Nesquehonite -2.52 -7.68 -5.17 MgCO3:3H2O + Pentahydrite -2.91 -4.20 -1.28 MgSO4:5H2O + Pirssonite -5.65 -14.88 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -6.65 -20.39 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.58 -14.77 -5.19 Ca(OH)2 + Schoenite -6.35 -10.68 -4.33 K2Mg(SO4)2:6H2O + Sylvite -3.06 -2.16 0.90 KCl + Syngenite -3.92 -11.37 -7.45 K2Ca(SO4)2:H2O + Trona -9.14 -20.53 -11.38 Na3H(CO3)2:2H2O + + +Reaction step 4. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 4.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.49 -4.72 -4.22 0.000e+000 0 0.000e+000 +Bischofite -6.14 -1.68 4.46 0.000e+000 0 0.000e+000 +CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 3.099e-005 +Calcite 0.00 -8.41 -8.41 3.365e-004 3.696e-004 3.312e-005 +Carnallite -7.93 -3.60 4.33 0.000e+000 0 0.000e+000 +Epsomite -2.20 -4.08 -1.88 0.000e+000 0 0.000e+000 +Glauberite -2.11 -7.36 -5.25 0.000e+000 0 0.000e+000 +Gypsum -0.18 -4.76 -4.58 0.000e+000 0 0.000e+000 +Halite -1.70 -0.13 1.57 0.000e+000 0 0.000e+000 +Hexahydrite -2.43 -4.06 -1.63 0.000e+000 0 0.000e+000 +Kieserite -3.83 -3.95 -0.12 0.000e+000 0 0.000e+000 +Polyhalite -5.88 -19.62 -13.74 0.000e+000 0 0.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.123e-003 4.401e-004 + C 5.876e-004 1.218e-004 + Ca 2.639e-002 5.472e-003 + Cl 1.414e+000 2.930e-001 + K 2.393e-002 4.960e-003 + Mg 1.354e-001 2.807e-002 + Na 1.227e+000 2.544e-001 + S 7.366e-002 1.527e-002 + +----------------------------Description of solution---------------------------- + + pH = 7.707 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 102616 + Density (g/cm3) = 1.06022 + Volume (L) = 0.21423 + Activity of water = 0.952 + Ionic strength = 1.805e+000 + Mass of water (kg) = 2.073e-001 + Total alkalinity (eq/kg) = 6.226e-004 + Total CO2 (mol/kg) = 5.876e-004 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.250e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 + Iterations = 16 + Gamma iterations = 5 + Osmotic coefficient = 0.94891 + Density of water = 0.99706 + Total H = 2.301324e+001 + Total O = 1.156801e+001 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.227e-006 4.888e-007 -5.911 -6.311 -0.400 -1.00 + H+ 1.834e-008 1.961e-008 -7.737 -7.707 0.029 0.00 + H2O 5.551e+001 9.516e-001 1.744 -0.022 0.000 18.07 +Br 2.123e-003 + Br- 2.123e-003 1.331e-003 -2.673 -2.876 -0.203 26.05 +C(4) 5.876e-004 + HCO3- 5.403e-004 2.422e-004 -3.267 -3.616 -0.348 29.17 + MgCO3 2.035e-005 2.035e-005 -4.691 -4.691 0.000 -17.09 + CO3-2 1.854e-005 5.656e-007 -4.732 -6.248 -1.516 2.27 + CO2 8.374e-006 1.096e-005 -5.077 -4.960 0.117 30.26 +Ca 2.639e-002 + Ca+2 2.639e-002 6.939e-003 -1.578 -2.159 -0.580 -16.03 +Cl 1.414e+000 + Cl- 1.414e+000 8.132e-001 0.150 -0.090 -0.240 19.23 +K 2.393e-002 + K+ 2.393e-002 1.487e-002 -1.621 -1.828 -0.207 10.24 +Mg 1.354e-001 + Mg+2 1.354e-001 4.247e-002 -0.868 -1.372 -0.504 -19.72 + MgCO3 2.035e-005 2.035e-005 -4.691 -4.691 0.000 -17.09 + MgOH+ 3.310e-006 3.199e-006 -5.480 -5.495 -0.015 (0) +Na 1.227e+000 + Na+ 1.227e+000 9.120e-001 0.089 -0.040 -0.129 -0.00 +S(6) 7.366e-002 + SO4-2 7.366e-002 2.760e-003 -1.133 -2.559 -1.426 21.15 + HSO4- 9.000e-009 5.156e-009 -8.046 -8.288 -0.242 41.36 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite -0.49 -4.72 -4.22 CaSO4 + Aragonite -0.19 -8.41 -8.22 CaCO3 + Arcanite -4.44 -6.21 -1.78 K2SO4 + Bischofite -6.14 -1.68 4.46 MgCl2:6H2O + Bloedite -4.31 -6.66 -2.35 Na2Mg(SO4)2:4H2O + Brucite -3.11 -13.99 -10.88 Mg(OH)2 + Burkeite -10.83 -11.61 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 + Carnallite -7.93 -3.60 4.33 KMgCl3:6H2O + CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. + Dolomite 1.06 -16.03 -17.08 CaMg(CO3)2 + Epsomite -2.20 -4.08 -1.88 MgSO4:7H2O + Gaylussite -5.42 -14.84 -9.42 CaNa2(CO3)2:5H2O + Glaserite -6.84 -10.64 -3.80 NaK3(SO4)2 + Glauberite -2.11 -7.36 -5.25 Na2Ca(SO4)2 + Gypsum -0.18 -4.76 -4.58 CaSO4:2H2O + H2O(g) -1.52 -0.02 1.50 H2O + Halite -1.70 -0.13 1.57 NaCl + Hexahydrite -2.43 -4.06 -1.63 MgSO4:6H2O + Kainite -5.72 -5.91 -0.19 KMgClSO4:3H2O + Kalicinite -5.72 -15.78 -10.06 KHCO3 + Kieserite -3.83 -3.95 -0.12 MgSO4:H2O + Labile_S -4.37 -10.04 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -3.13 -4.02 -0.89 MgSO4:4H2O + Leonite -6.25 -10.23 -3.98 K2Mg(SO4)2:4H2O + Magnesite 0.21 -7.62 -7.83 MgCO3 + Mirabilite -1.64 -2.85 -1.21 Na2SO4:10H2O + Misenite -67.98 -78.78 -10.81 K8H6(SO4)7 + Nahcolite -3.25 -13.99 -10.74 NaHCO3 + Natron -5.72 -6.54 -0.82 Na2CO3:10H2O + Nesquehonite -2.52 -7.68 -5.17 MgCO3:3H2O + Pentahydrite -2.75 -4.04 -1.28 MgSO4:5H2O + Pirssonite -5.54 -14.78 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -5.88 -19.62 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.59 -14.78 -5.19 Ca(OH)2 + Schoenite -5.95 -10.28 -4.33 K2Mg(SO4)2:6H2O + Sylvite -2.82 -1.92 0.90 KCl + Syngenite -3.51 -10.95 -7.45 K2Ca(SO4)2:H2O + Trona -8.98 -20.37 -11.38 Na3H(CO3)2:2H2O + + +Reaction step 5. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 4.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.29 -4.51 -4.22 0.000e+000 0 0.000e+000 +Bischofite -5.51 -1.05 4.46 0.000e+000 0 0.000e+000 +CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 2.634e-005 +Calcite -0.00 -8.41 -8.41 3.696e-004 3.974e-004 2.773e-005 +Carnallite -6.93 -2.60 4.33 0.000e+000 0 0.000e+000 +Epsomite -1.99 -3.87 -1.88 0.000e+000 0 0.000e+000 +Glauberite -1.49 -6.74 -5.25 0.000e+000 0 0.000e+000 +Gypsum 0.00 -4.58 -4.58 0.000e+000 7.537e-004 7.537e-004 +Halite -1.29 0.28 1.57 0.000e+000 0 0.000e+000 +Hexahydrite -2.20 -3.84 -1.63 0.000e+000 0 0.000e+000 +Kieserite -3.54 -3.66 -0.12 0.000e+000 0 0.000e+000 +Polyhalite -4.85 -18.59 -13.74 0.000e+000 0 0.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 3.255e-003 4.401e-004 + C 5.010e-004 6.774e-005 + Ca 3.469e-002 4.690e-003 + Cl 2.167e+000 2.930e-001 + K 3.668e-002 4.960e-003 + Mg 2.076e-001 2.807e-002 + Na 1.881e+000 2.544e-001 + S 1.074e-001 1.452e-002 + +----------------------------Description of solution---------------------------- + + pH = 7.588 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 148315 + Density (g/cm3) = 1.09026 + Volume (L) = 0.14206 + Activity of water = 0.923 + Ionic strength = 2.744e+000 + Mass of water (kg) = 1.352e-001 + Total alkalinity (eq/kg) = 5.444e-004 + Total CO2 (mol/kg) = 5.010e-004 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.250e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 + Iterations = 18 + Gamma iterations = 5 + Osmotic coefficient = 1.00525 + Density of water = 0.99706 + Total H = 1.501023e+001 + Total O = 7.563354e+000 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.053e-006 3.598e-007 -5.978 -6.444 -0.466 0.14 + H+ 1.788e-008 2.584e-008 -7.748 -7.588 0.160 0.00 + H2O 5.551e+001 9.228e-001 1.744 -0.035 0.000 18.07 +Br 3.255e-003 + Br- 3.255e-003 2.101e-003 -2.487 -2.677 -0.190 26.34 +C(4) 5.010e-004 + HCO3- 4.499e-004 1.783e-004 -3.347 -3.749 -0.402 31.13 + MgCO3 2.549e-005 2.549e-005 -4.594 -4.594 0.000 -17.09 + CO3-2 1.836e-005 3.159e-007 -4.736 -6.500 -1.764 3.96 + CO2 7.285e-006 1.096e-005 -5.138 -4.960 0.177 30.26 +Ca 3.469e-002 + Ca+2 3.469e-002 1.242e-002 -1.460 -1.906 -0.446 -15.60 +Cl 2.167e+000 + Cl- 2.167e+000 1.231e+000 0.336 0.090 -0.246 19.49 +K 3.668e-002 + K+ 3.668e-002 2.315e-002 -1.436 -1.636 -0.200 10.68 +Mg 2.076e-001 + Mg+2 2.076e-001 9.521e-002 -0.683 -1.021 -0.338 -19.25 + MgCO3 2.549e-005 2.549e-005 -4.594 -4.594 0.000 -17.09 + MgOH+ 5.809e-006 5.278e-006 -5.236 -5.278 -0.042 (0) +Na 1.881e+000 + Na+ 1.881e+000 1.550e+000 0.274 0.190 -0.084 0.37 +S(6) 1.074e-001 + SO4-2 1.074e-001 2.484e-003 -0.969 -2.605 -1.636 22.78 + HSO4- 1.130e-008 6.115e-009 -7.947 -8.214 -0.267 41.57 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite -0.29 -4.51 -4.22 CaSO4 + Aragonite -0.19 -8.41 -8.22 CaCO3 + Arcanite -4.10 -5.88 -1.78 K2SO4 + Bischofite -5.51 -1.05 4.46 MgCl2:6H2O + Bloedite -3.64 -5.99 -2.35 Na2Mg(SO4)2:4H2O + Brucite -3.03 -13.91 -10.88 Mg(OH)2 + Burkeite -9.80 -10.57 -0.77 Na6CO3(SO4)2 + Calcite -0.00 -8.41 -8.41 CaCO3 + Carnallite -6.93 -2.60 4.33 KMgCl3:6H2O + CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. + Dolomite 1.16 -15.93 -17.08 CaMg(CO3)2 + Epsomite -1.99 -3.87 -1.88 MgSO4:7H2O + Gaylussite -5.28 -14.70 -9.42 CaNa2(CO3)2:5H2O + Glaserite -6.12 -9.93 -3.80 NaK3(SO4)2 + Glauberite -1.49 -6.74 -5.25 Na2Ca(SO4)2 + Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + H2O(g) -1.54 -0.03 1.50 H2O + Halite -1.29 0.28 1.57 NaCl + Hexahydrite -2.20 -3.84 -1.63 MgSO4:6H2O + Kainite -5.08 -5.28 -0.19 KMgClSO4:3H2O + Kalicinite -5.67 -15.72 -10.06 KHCO3 + Kieserite -3.54 -3.66 -0.12 MgSO4:H2O + Labile_S -3.36 -9.03 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -2.88 -3.77 -0.89 MgSO4:4H2O + Leonite -5.66 -9.64 -3.98 K2Mg(SO4)2:4H2O + Magnesite 0.31 -7.52 -7.83 MgCO3 + Mirabilite -1.36 -2.57 -1.21 Na2SO4:10H2O + Misenite -66.04 -76.84 -10.81 K8H6(SO4)7 + Nahcolite -3.16 -13.90 -10.74 NaHCO3 + Natron -5.64 -6.47 -0.82 Na2CO3:10H2O + Nesquehonite -2.46 -7.63 -5.17 MgCO3:3H2O + Pentahydrite -2.52 -3.80 -1.28 MgSO4:5H2O + Pirssonite -5.36 -14.60 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -4.85 -18.59 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.60 -14.79 -5.19 Ca(OH)2 + Schoenite -5.38 -9.71 -4.33 K2Mg(SO4)2:6H2O + Sylvite -2.45 -1.55 0.90 KCl + Syngenite -2.97 -10.42 -7.45 K2Ca(SO4)2:H2O + Trona -8.70 -20.09 -11.38 Na3H(CO3)2:2H2O + + +Reaction step 6. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.27 -4.50 -4.22 0.000e+000 0 0.000e+000 +Bischofite -5.27 -0.82 4.46 0.000e+000 0 0.000e+000 +CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 4.552e-006 +Calcite 0.00 -8.41 -8.41 3.974e-004 4.015e-004 4.116e-006 +Carnallite -6.56 -2.23 4.33 0.000e+000 0 0.000e+000 +Epsomite -1.92 -3.81 -1.88 0.000e+000 0 0.000e+000 +Glauberite -1.34 -6.59 -5.25 0.000e+000 0 0.000e+000 +Gypsum 0.00 -4.58 -4.58 7.537e-004 1.574e-003 8.205e-004 +Halite -1.14 0.43 1.57 0.000e+000 0 0.000e+000 +Hexahydrite -2.13 -3.76 -1.63 0.000e+000 0 0.000e+000 +Kieserite -3.43 -3.56 -0.12 0.000e+000 0 0.000e+000 +Polyhalite -4.63 -18.37 -13.74 0.000e+000 0 0.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 3.756e-003 4.401e-004 + C 5.042e-004 5.907e-005 + Ca 3.299e-002 3.865e-003 + Cl 2.501e+000 2.930e-001 + K 4.233e-002 4.960e-003 + Mg 2.396e-001 2.807e-002 + Na 2.171e+000 2.544e-001 + S 1.169e-001 1.370e-002 + +----------------------------Description of solution---------------------------- + + pH = 7.566 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 174022 + Density (g/cm3) = 1.10241 + Volume (L) = 0.12397 + Activity of water = 0.909 + Ionic strength = 3.138e+000 + Mass of water (kg) = 1.172e-001 + Total alkalinity (eq/kg) = 5.580e-004 + Total CO2 (mol/kg) = 5.042e-004 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.250e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 + Iterations = 16 + Gamma iterations = 5 + Osmotic coefficient = 1.03297 + Density of water = 0.99706 + Total H = 1.300694e+001 + Total O = 6.558410e+000 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.038e-006 3.370e-007 -5.984 -6.472 -0.488 0.61 + H+ 1.632e-008 2.719e-008 -7.787 -7.566 0.222 0.00 + H2O 5.551e+001 9.093e-001 1.744 -0.041 0.000 18.07 +Br 3.756e-003 + Br- 3.756e-003 2.474e-003 -2.425 -2.607 -0.181 26.45 +C(4) 5.042e-004 + HCO3- 4.455e-004 1.670e-004 -3.351 -3.777 -0.426 31.93 + MgCO3 3.187e-005 3.187e-005 -4.497 -4.497 0.000 -17.09 + CO3-2 1.995e-005 2.813e-007 -4.700 -6.551 -1.851 4.61 + CO2 6.870e-006 1.096e-005 -5.163 -4.960 0.203 30.26 +Ca 3.299e-002 + Ca+2 3.299e-002 1.395e-002 -1.482 -1.855 -0.374 -15.43 +Cl 2.501e+000 + Cl- 2.501e+000 1.423e+000 0.398 0.153 -0.245 19.58 +K 4.233e-002 + K+ 4.233e-002 2.713e-002 -1.373 -1.567 -0.193 10.86 +Mg 2.396e-001 + Mg+2 2.395e-001 1.337e-001 -0.621 -0.874 -0.253 -19.06 + MgCO3 3.187e-005 3.187e-005 -4.497 -4.497 0.000 -17.09 + MgOH+ 7.847e-006 6.943e-006 -5.105 -5.158 -0.053 (0) +Na 2.171e+000 + Na+ 2.171e+000 1.889e+000 0.337 0.276 -0.060 0.51 +S(6) 1.169e-001 + SO4-2 1.169e-001 2.277e-003 -0.932 -2.643 -1.710 23.38 + HSO4- 1.113e-008 5.898e-009 -7.953 -8.229 -0.276 41.65 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite -0.27 -4.50 -4.22 CaSO4 + Aragonite -0.19 -8.41 -8.22 CaCO3 + Arcanite -4.00 -5.78 -1.78 K2SO4 + Bischofite -5.27 -0.82 4.46 MgCl2:6H2O + Bloedite -3.42 -5.77 -2.35 Na2Mg(SO4)2:4H2O + Brucite -2.94 -13.82 -10.88 Mg(OH)2 + Burkeite -9.41 -10.18 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 + Carnallite -6.56 -2.23 4.33 KMgCl3:6H2O + CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. + Dolomite 1.25 -15.83 -17.08 CaMg(CO3)2 + Epsomite -1.92 -3.81 -1.88 MgSO4:7H2O + Gaylussite -5.19 -14.61 -9.42 CaNa2(CO3)2:5H2O + Glaserite -5.91 -9.71 -3.80 NaK3(SO4)2 + Glauberite -1.34 -6.59 -5.25 Na2Ca(SO4)2 + Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + H2O(g) -1.54 -0.04 1.50 H2O + Halite -1.14 0.43 1.57 NaCl + Hexahydrite -2.13 -3.76 -1.63 MgSO4:6H2O + Kainite -4.86 -5.05 -0.19 KMgClSO4:3H2O + Kalicinite -5.63 -15.68 -10.06 KHCO3 + Kieserite -3.43 -3.56 -0.12 MgSO4:H2O + Labile_S -3.09 -8.76 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -2.79 -3.68 -0.89 MgSO4:4H2O + Leonite -5.48 -9.46 -3.98 K2Mg(SO4)2:4H2O + Magnesite 0.41 -7.42 -7.83 MgCO3 + Mirabilite -1.29 -2.50 -1.21 Na2SO4:10H2O + Misenite -65.62 -76.43 -10.81 K8H6(SO4)7 + Nahcolite -3.10 -13.84 -10.74 NaHCO3 + Natron -5.59 -6.41 -0.82 Na2CO3:10H2O + Nesquehonite -2.38 -7.55 -5.17 MgCO3:3H2O + Pentahydrite -2.44 -3.72 -1.28 MgSO4:5H2O + Pirssonite -5.25 -14.49 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -4.63 -18.37 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.61 -14.80 -5.19 Ca(OH)2 + Schoenite -5.21 -9.54 -4.33 K2Mg(SO4)2:6H2O + Sylvite -2.31 -1.41 0.90 KCl + Syngenite -2.87 -10.32 -7.45 K2Ca(SO4)2:H2O + Trona -8.54 -19.92 -11.38 Na3H(CO3)2:2H2O + + +Reaction step 7. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.25 -4.48 -4.22 0.000e+000 0 0.000e+000 +Bischofite -4.98 -0.52 4.46 0.000e+000 0 0.000e+000 +CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 4.536e-006 +Calcite 0.00 -8.41 -8.41 4.015e-004 4.053e-004 3.781e-006 +Carnallite -6.11 -1.78 4.33 0.000e+000 0 0.000e+000 +Epsomite -1.84 -3.72 -1.88 0.000e+000 0 0.000e+000 +Glauberite -1.16 -6.40 -5.25 0.000e+000 0 0.000e+000 +Gypsum 0.00 -4.58 -4.58 1.574e-003 2.447e-003 8.727e-004 +Halite -0.96 0.61 1.57 0.000e+000 0 0.000e+000 +Hexahydrite -2.04 -3.67 -1.63 0.000e+000 0 0.000e+000 +Kieserite -3.30 -3.42 -0.12 0.000e+000 0 0.000e+000 +Polyhalite -4.34 -18.08 -13.74 0.000e+000 0 0.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 4.440e-003 4.401e-004 + C 5.121e-004 5.076e-005 + Ca 3.016e-002 2.989e-003 + Cl 2.957e+000 2.930e-001 + K 5.004e-002 4.960e-003 + Mg 2.832e-001 2.807e-002 + Na 2.566e+000 2.544e-001 + S 1.294e-001 1.282e-002 + +----------------------------Description of solution---------------------------- + + pH = 7.537 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 218831 + Density (g/cm3) = 1.11845 + Volume (L) = 0.10590 + Activity of water = 0.890 + Ionic strength = 3.674e+000 + Mass of water (kg) = 9.912e-002 + Total alkalinity (eq/kg) = 5.833e-004 + Total CO2 (mol/kg) = 5.121e-004 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.250e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 + Iterations = 17 + Gamma iterations = 5 + Osmotic coefficient = 1.07237 + Density of water = 0.99706 + Total H = 1.100345e+001 + Total O = 5.553153e+000 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.014e-006 3.087e-007 -5.994 -6.510 -0.517 1.23 + H+ 1.429e-008 2.905e-008 -7.845 -7.537 0.308 0.00 + H2O 5.551e+001 8.902e-001 1.744 -0.051 0.000 18.07 +Br 4.440e-003 + Br- 4.440e-003 3.019e-003 -2.353 -2.520 -0.168 26.59 +C(4) 5.121e-004 + HCO3- 4.409e-004 1.530e-004 -3.356 -3.815 -0.460 33.02 + MgCO3 4.296e-005 4.296e-005 -4.367 -4.367 0.000 -17.09 + CO3-2 2.185e-005 2.411e-007 -4.661 -6.618 -1.957 5.45 + CO2 6.345e-006 1.096e-005 -5.198 -4.960 0.237 30.26 +Ca 3.016e-002 + Ca+2 3.016e-002 1.627e-002 -1.521 -1.789 -0.268 -15.20 +Cl 2.957e+000 + Cl- 2.957e+000 1.693e+000 0.471 0.229 -0.242 19.69 +K 5.004e-002 + K+ 5.004e-002 3.292e-002 -1.301 -1.483 -0.182 11.10 +Mg 2.832e-001 + Mg+2 2.831e-001 2.102e-001 -0.548 -0.677 -0.129 -18.81 + MgCO3 4.296e-005 4.296e-005 -4.367 -4.367 0.000 -17.09 + MgOH+ 1.176e-005 1.000e-005 -4.930 -5.000 -0.070 (0) +Na 2.566e+000 + Na+ 2.566e+000 2.421e+000 0.409 0.384 -0.025 0.70 +S(6) 1.294e-001 + SO4-2 1.294e-001 2.037e-003 -0.888 -2.691 -1.803 24.13 + HSO4- 1.094e-008 5.638e-009 -7.961 -8.249 -0.288 41.74 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite -0.25 -4.48 -4.22 CaSO4 + Aragonite -0.19 -8.41 -8.22 CaCO3 + Arcanite -3.88 -5.66 -1.78 K2SO4 + Bischofite -4.98 -0.52 4.46 MgCl2:6H2O + Bloedite -3.15 -5.49 -2.35 Na2Mg(SO4)2:4H2O + Brucite -2.82 -13.70 -10.88 Mg(OH)2 + Burkeite -8.92 -9.70 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 + Carnallite -6.11 -1.78 4.33 KMgCl3:6H2O + CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. + Dolomite 1.38 -15.70 -17.08 CaMg(CO3)2 + Epsomite -1.84 -3.72 -1.88 MgSO4:7H2O + Gaylussite -5.09 -14.51 -9.42 CaNa2(CO3)2:5H2O + Glaserite -5.64 -9.45 -3.80 NaK3(SO4)2 + Glauberite -1.16 -6.40 -5.25 Na2Ca(SO4)2 + Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + H2O(g) -1.55 -0.05 1.50 H2O + Halite -0.96 0.61 1.57 NaCl + Hexahydrite -2.04 -3.67 -1.63 MgSO4:6H2O + Kainite -4.58 -4.77 -0.19 KMgClSO4:3H2O + Kalicinite -5.58 -15.64 -10.06 KHCO3 + Kieserite -3.30 -3.42 -0.12 MgSO4:H2O + Labile_S -2.75 -8.43 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -2.68 -3.57 -0.89 MgSO4:4H2O + Leonite -5.25 -9.23 -3.98 K2Mg(SO4)2:4H2O + Magnesite 0.54 -7.29 -7.83 MgCO3 + Mirabilite -1.21 -2.43 -1.21 Na2SO4:10H2O + Misenite -65.11 -75.92 -10.81 K8H6(SO4)7 + Nahcolite -3.03 -13.77 -10.74 NaHCO3 + Natron -5.53 -6.35 -0.82 Na2CO3:10H2O + Nesquehonite -2.28 -7.45 -5.17 MgCO3:3H2O + Pentahydrite -2.34 -3.62 -1.28 MgSO4:5H2O + Pirssonite -5.12 -14.36 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -4.34 -18.08 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.62 -14.81 -5.19 Ca(OH)2 + Schoenite -5.00 -9.33 -4.33 K2Mg(SO4)2:6H2O + Sylvite -2.15 -1.25 0.90 KCl + Syngenite -2.74 -10.19 -7.45 K2Ca(SO4)2:H2O + Trona -8.34 -19.72 -11.38 Na3H(CO3)2:2H2O + + +Reaction step 8. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.23 -4.45 -4.22 0.000e+000 0 0.000e+000 +Bischofite -4.60 -0.14 4.46 0.000e+000 0 0.000e+000 +CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 4.501e-006 +Calcite 0.00 -8.41 -8.41 4.053e-004 4.082e-004 2.944e-006 +Carnallite -5.52 -1.19 4.33 0.000e+000 0 0.000e+000 +Epsomite -1.73 -3.61 -1.88 0.000e+000 0 0.000e+000 +Glauberite -0.91 -6.15 -5.25 0.000e+000 0 0.000e+000 +Gypsum 0.00 -4.58 -4.58 2.447e-003 3.361e-003 9.141e-004 +Halite -0.72 0.85 1.57 0.000e+000 0 0.000e+000 +Hexahydrite -1.91 -3.54 -1.63 0.000e+000 0 0.000e+000 +Kieserite -3.10 -3.22 -0.12 0.000e+000 0 0.000e+000 +Polyhalite -3.95 -17.69 -13.74 0.000e+000 0 0.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 5.429e-003 4.401e-004 + C 5.343e-004 4.331e-005 + Ca 2.556e-002 2.072e-003 + Cl 3.615e+000 2.930e-001 + K 6.118e-002 4.960e-003 + Mg 3.462e-001 2.807e-002 + Na 3.138e+000 2.544e-001 + S 1.469e-001 1.191e-002 + +----------------------------Description of solution---------------------------- + + pH = 7.498 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 286245 + Density (g/cm3) = 1.14064 + Volume (L) = 0.08786 + Activity of water = 0.861 + Ionic strength = 4.447e+000 + Mass of water (kg) = 8.107e-002 + Total alkalinity (eq/kg) = 6.405e-004 + Total CO2 (mol/kg) = 5.343e-004 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.250e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 + Iterations = 17 + Gamma iterations = 5 + Osmotic coefficient = 1.13202 + Density of water = 0.99706 + Total H = 8.999797e+000 + Total O = 4.547651e+000 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 9.779e-007 2.728e-007 -6.010 -6.564 -0.554 2.11 + H+ 1.163e-008 3.180e-008 -7.935 -7.498 0.437 0.00 + H2O 5.551e+001 8.610e-001 1.744 -0.065 0.000 18.07 +Br 5.429e-003 + Br- 5.429e-003 3.891e-003 -2.265 -2.410 -0.145 26.77 +C(4) 5.343e-004 + HCO3- 4.386e-004 1.352e-004 -3.358 -3.869 -0.511 34.56 + MgCO3 6.590e-005 6.590e-005 -4.181 -4.181 0.000 -17.09 + CO3-2 2.411e-005 1.947e-007 -4.618 -6.711 -2.093 6.59 + CO2 5.658e-006 1.096e-005 -5.247 -4.960 0.287 30.26 +Ca 2.556e-002 + Ca+2 2.556e-002 2.016e-002 -1.592 -1.696 -0.103 -14.89 +Cl 3.615e+000 + Cl- 3.615e+000 2.104e+000 0.558 0.323 -0.235 19.84 +K 6.118e-002 + K+ 6.118e-002 4.214e-002 -1.213 -1.375 -0.162 11.44 +Mg 3.462e-001 + Mg+2 3.462e-001 3.995e-001 -0.461 -0.399 0.062 -18.46 + MgCO3 6.590e-005 6.590e-005 -4.181 -4.181 0.000 -17.09 + MgOH+ 2.096e-005 1.679e-005 -4.679 -4.775 -0.096 (0) +Na 3.138e+000 + Na+ 3.138e+000 3.366e+000 0.497 0.527 0.031 0.95 +S(6) 1.469e-001 + SO4-2 1.469e-001 1.758e-003 -0.833 -2.755 -1.922 25.12 + HSO4- 1.073e-008 5.326e-009 -7.970 -8.274 -0.304 41.85 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite -0.23 -4.45 -4.22 CaSO4 + Aragonite -0.19 -8.41 -8.22 CaCO3 + Arcanite -3.73 -5.51 -1.78 K2SO4 + Bischofite -4.60 -0.14 4.46 MgCl2:6H2O + Bloedite -2.77 -5.11 -2.35 Na2Mg(SO4)2:4H2O + Brucite -2.65 -13.53 -10.88 Mg(OH)2 + Burkeite -8.29 -9.06 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 + Carnallite -5.52 -1.19 4.33 KMgCl3:6H2O + CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. + Dolomite 1.57 -15.52 -17.08 CaMg(CO3)2 + Epsomite -1.73 -3.61 -1.88 MgSO4:7H2O + Gaylussite -4.97 -14.39 -9.42 CaNa2(CO3)2:5H2O + Glaserite -5.31 -9.11 -3.80 NaK3(SO4)2 + Glauberite -0.91 -6.15 -5.25 Na2Ca(SO4)2 + Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + H2O(g) -1.57 -0.06 1.50 H2O + Halite -0.72 0.85 1.57 NaCl + Hexahydrite -1.91 -3.54 -1.63 MgSO4:6H2O + Kainite -4.21 -4.40 -0.19 KMgClSO4:3H2O + Kalicinite -5.53 -15.58 -10.06 KHCO3 + Kieserite -3.10 -3.22 -0.12 MgSO4:H2O + Labile_S -2.31 -7.98 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -2.53 -3.41 -0.89 MgSO4:4H2O + Leonite -4.94 -8.92 -3.98 K2Mg(SO4)2:4H2O + Magnesite 0.72 -7.11 -7.83 MgCO3 + Mirabilite -1.14 -2.35 -1.21 Na2SO4:10H2O + Misenite -64.47 -75.27 -10.81 K8H6(SO4)7 + Nahcolite -2.94 -13.68 -10.74 NaHCO3 + Natron -5.48 -6.31 -0.82 Na2CO3:10H2O + Nesquehonite -2.14 -7.30 -5.17 MgCO3:3H2O + Pentahydrite -2.19 -3.48 -1.28 MgSO4:5H2O + Pirssonite -4.96 -14.19 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -3.95 -17.69 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.63 -14.82 -5.19 Ca(OH)2 + Schoenite -4.72 -9.05 -4.33 K2Mg(SO4)2:6H2O + Sylvite -1.95 -1.05 0.90 KCl + Syngenite -2.57 -10.02 -7.45 K2Ca(SO4)2:H2O + Trona -8.08 -19.47 -11.38 Na3H(CO3)2:2H2O + + +Reaction step 9. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.17 -4.40 -4.22 0.000e+000 0 0.000e+000 +Bischofite -4.07 0.39 4.46 0.000e+000 0 0.000e+000 +CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 4.598e-006 +Calcite 0.00 -8.41 -8.41 4.082e-004 4.086e-004 3.617e-007 +Carnallite -4.72 -0.39 4.33 0.000e+000 0 0.000e+000 +Epsomite -1.56 -3.44 -1.88 0.000e+000 0 0.000e+000 +Glauberite -0.53 -5.78 -5.25 0.000e+000 0 0.000e+000 +Gypsum -0.00 -4.58 -4.58 3.361e-003 4.268e-003 9.065e-004 +Halite -0.39 1.18 1.57 0.000e+000 0 0.000e+000 +Hexahydrite -1.72 -3.35 -1.63 0.000e+000 0 0.000e+000 +Kieserite -2.78 -2.90 -0.12 0.000e+000 0 0.000e+000 +Polyhalite -3.34 -17.09 -13.74 0.000e+000 0 0.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 6.984e-003 4.401e-004 + C 6.086e-004 3.835e-005 + Ca 1.849e-002 1.165e-003 + Cl 4.650e+000 2.930e-001 + K 7.870e-002 4.960e-003 + Mg 4.454e-001 2.807e-002 + Na 4.036e+000 2.544e-001 + S 1.746e-001 1.100e-002 + +----------------------------Description of solution---------------------------- + + pH = 7.441 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 360816 + Density (g/cm3) = 1.17346 + Volume (L) = 0.06986 + Activity of water = 0.812 + Ionic strength = 5.663e+000 + Mass of water (kg) = 6.302e-002 + Total alkalinity (eq/kg) = 8.125e-004 + Total CO2 (mol/kg) = 6.086e-004 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.250e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.36 + Iterations = 20 + Gamma iterations = 6 + Osmotic coefficient = 1.23104 + Density of water = 0.99706 + Total H = 6.996171e+000 + Total O = 3.542201e+000 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 9.202e-007 2.256e-007 -6.036 -6.647 -0.611 3.47 + H+ 8.191e-009 3.624e-008 -8.087 -7.441 0.646 0.00 + H2O 5.551e+001 8.116e-001 1.744 -0.091 0.000 18.07 +Br 6.984e-003 + Br- 6.984e-003 5.501e-003 -2.156 -2.260 -0.104 27.02 +C(4) 6.086e-004 + HCO3- 4.476e-004 1.118e-004 -3.349 -3.952 -0.602 36.97 + MgCO3 1.296e-004 1.296e-004 -3.887 -3.887 0.000 -17.09 + CO3-2 2.663e-005 1.413e-007 -4.575 -6.850 -2.275 8.28 + CO2 4.728e-006 1.096e-005 -5.325 -4.960 0.365 30.26 +Ca 1.849e-002 + Ca+2 1.849e-002 2.778e-002 -1.733 -1.556 0.177 -14.41 +Cl 4.650e+000 + Cl- 4.650e+000 2.806e+000 0.667 0.448 -0.219 20.04 +K 7.870e-002 + K+ 7.870e-002 5.905e-002 -1.104 -1.229 -0.125 11.98 +Mg 4.454e-001 + Mg+2 4.452e-001 1.083e+000 -0.351 0.035 0.386 -17.92 + MgCO3 1.296e-004 1.296e-004 -3.887 -3.887 0.000 -17.09 + MgOH+ 5.153e-005 3.764e-005 -4.288 -4.424 -0.136 (0) +Na 4.036e+000 + Na+ 4.036e+000 5.415e+000 0.606 0.734 0.128 1.32 +S(6) 1.746e-001 + SO4-2 1.746e-001 1.436e-003 -0.758 -2.843 -2.085 26.51 + HSO4- 1.061e-008 4.957e-009 -7.974 -8.305 -0.330 42.00 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite -0.17 -4.40 -4.22 CaSO4 + Aragonite -0.19 -8.41 -8.22 CaCO3 + Arcanite -3.52 -5.30 -1.78 K2SO4 + Bischofite -4.07 0.39 4.46 MgCl2:6H2O + Bloedite -2.20 -4.55 -2.35 Na2Mg(SO4)2:4H2O + Brucite -2.38 -13.26 -10.88 Mg(OH)2 + Burkeite -7.36 -8.13 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 + Carnallite -4.72 -0.39 4.33 KMgCl3:6H2O + CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. + Dolomite 1.86 -15.22 -17.08 CaMg(CO3)2 + Epsomite -1.56 -3.44 -1.88 MgSO4:7H2O + Gaylussite -4.82 -14.24 -9.42 CaNa2(CO3)2:5H2O + Glaserite -4.84 -8.64 -3.80 NaK3(SO4)2 + Glauberite -0.53 -5.78 -5.25 Na2Ca(SO4)2 + Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O + H2O(g) -1.59 -0.09 1.50 H2O + Halite -0.39 1.18 1.57 NaCl + Hexahydrite -1.72 -3.35 -1.63 MgSO4:6H2O + Kainite -3.67 -3.86 -0.19 KMgClSO4:3H2O + Kalicinite -5.46 -15.52 -10.06 KHCO3 + Kieserite -2.78 -2.90 -0.12 MgSO4:H2O + Labile_S -1.66 -7.33 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -2.28 -3.17 -0.89 MgSO4:4H2O + Leonite -4.49 -8.47 -3.98 K2Mg(SO4)2:4H2O + Magnesite 1.02 -6.82 -7.83 MgCO3 + Mirabilite -1.07 -2.28 -1.21 Na2SO4:10H2O + Misenite -63.57 -74.38 -10.81 K8H6(SO4)7 + Nahcolite -2.82 -13.56 -10.74 NaHCO3 + Natron -5.46 -6.29 -0.82 Na2CO3:10H2O + Nesquehonite -1.92 -7.09 -5.17 MgCO3:3H2O + Pentahydrite -1.98 -3.26 -1.28 MgSO4:5H2O + Pirssonite -4.74 -13.97 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -3.34 -17.09 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.66 -14.85 -5.19 Ca(OH)2 + Schoenite -4.32 -8.65 -4.33 K2Mg(SO4)2:6H2O + Sylvite -1.68 -0.78 0.90 KCl + Syngenite -2.34 -9.79 -7.45 K2Ca(SO4)2:H2O + Trona -7.74 -19.12 -11.38 Na3H(CO3)2:2H2O + + +Reaction step 10. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.09 -4.32 -4.22 0.000e+000 0 0.000e+000 +Bischofite -3.42 1.03 4.46 0.000e+000 0 0.000e+000 +CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 5.362e-006 +Calcite 0.00 -8.41 -8.41 4.086e-004 4.004e-004 -8.136e-006 +Carnallite -3.74 0.59 4.33 0.000e+000 0 0.000e+000 +Epsomite -1.31 -3.19 -1.88 0.000e+000 0 0.000e+000 +Glauberite -0.02 -5.27 -5.25 0.000e+000 0 0.000e+000 +Gypsum 0.00 -4.58 -4.58 4.268e-003 4.966e-003 6.990e-004 +Halite 0.00 1.57 1.57 0.000e+000 2.327e-002 2.327e-002 +Hexahydrite -1.42 -3.06 -1.63 0.000e+000 0 0.000e+000 +Kieserite -2.28 -2.40 -0.12 0.000e+000 0 0.000e+000 +Polyhalite -2.40 -16.14 -13.74 0.000e+000 0 0.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 9.785e-003 4.401e-004 + C 9.143e-004 4.113e-005 + Ca 1.054e-002 4.743e-004 + Cl 5.998e+000 2.698e-001 + K 1.103e-001 4.960e-003 + Mg 6.241e-001 2.807e-002 + Na 5.138e+000 2.311e-001 + S 2.291e-001 1.030e-002 + +----------------------------Description of solution---------------------------- + + pH = 7.384 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 467460 + Density (g/cm3) = 1.21428 + Volume (L) = 0.05142 + Activity of water = 0.741 + Ionic strength = 7.354e+000 + Mass of water (kg) = 4.498e-002 + Total alkalinity (eq/kg) = 1.500e-003 + Total CO2 (mol/kg) = 9.143e-004 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.250e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.39 + Iterations = 20 + Gamma iterations = 6 + Osmotic coefficient = 1.37578 + Density of water = 0.99706 + Total H = 4.993375e+000 + Total O = 2.538021e+000 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 9.013e-007 1.806e-007 -6.045 -6.743 -0.698 5.32 + H+ 4.812e-009 4.131e-008 -8.318 -7.384 0.934 0.00 + H2O 5.551e+001 7.405e-001 1.744 -0.130 0.000 18.07 +Br 9.785e-003 + Br- 9.785e-003 8.930e-003 -2.009 -2.049 -0.040 27.34 +C(4) 9.143e-004 + HCO3- 5.083e-004 8.949e-005 -3.294 -4.048 -0.754 40.28 + MgCO3 3.704e-004 3.704e-004 -3.431 -3.431 0.000 -17.09 + CO3-2 3.187e-005 9.918e-008 -4.497 -7.004 -2.507 10.45 + CO2 3.709e-006 1.096e-005 -5.431 -4.960 0.471 30.26 +Ca 1.054e-002 + Ca+2 1.054e-002 3.957e-002 -1.977 -1.403 0.574 -13.75 +Cl 5.998e+000 + Cl- 5.998e+000 3.852e+000 0.778 0.586 -0.192 20.28 +K 1.103e-001 + K+ 1.103e-001 9.444e-002 -0.958 -1.025 -0.067 12.72 +Mg 6.241e-001 + Mg+2 6.235e-001 4.407e+000 -0.205 0.644 0.849 -17.19 + MgCO3 3.704e-004 3.704e-004 -3.431 -3.431 0.000 -17.09 + MgOH+ 1.864e-004 1.226e-004 -3.730 -3.911 -0.182 (0) +Na 5.138e+000 + Na+ 5.138e+000 9.646e+000 0.711 0.984 0.274 1.80 +S(6) 2.291e-001 + SO4-2 2.291e-001 1.211e-003 -0.640 -2.917 -2.277 28.20 + HSO4- 1.093e-008 4.766e-009 -7.961 -8.322 -0.360 42.17 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite -0.09 -4.32 -4.22 CaSO4 + Aragonite -0.19 -8.41 -8.22 CaCO3 + Arcanite -3.19 -4.97 -1.78 K2SO4 + Bischofite -3.42 1.03 4.46 MgCl2:6H2O + Bloedite -1.40 -3.74 -2.35 Na2Mg(SO4)2:4H2O + Brucite -1.96 -12.84 -10.88 Mg(OH)2 + Burkeite -6.16 -6.93 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 + Carnallite -3.74 0.59 4.33 KMgCl3:6H2O + CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. + Dolomite 2.32 -14.77 -17.08 CaMg(CO3)2 + Epsomite -1.31 -3.19 -1.88 MgSO4:7H2O + Gaylussite -4.67 -14.09 -9.42 CaNa2(CO3)2:5H2O + Glaserite -4.12 -7.92 -3.80 NaK3(SO4)2 + Glauberite -0.02 -5.27 -5.25 Na2Ca(SO4)2 + Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + H2O(g) -1.63 -0.13 1.50 H2O + Halite 0.00 1.57 1.57 NaCl + Hexahydrite -1.42 -3.06 -1.63 MgSO4:6H2O + Kainite -2.91 -3.10 -0.19 KMgClSO4:3H2O + Kalicinite -5.35 -15.41 -10.06 KHCO3 + Kieserite -2.28 -2.40 -0.12 MgSO4:H2O + Labile_S -0.80 -6.48 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -1.91 -2.79 -0.89 MgSO4:4H2O + Leonite -3.78 -7.76 -3.98 K2Mg(SO4)2:4H2O + Magnesite 1.47 -6.36 -7.83 MgCO3 + Mirabilite -1.04 -2.25 -1.21 Na2SO4:10H2O + Misenite -62.11 -72.92 -10.81 K8H6(SO4)7 + Nahcolite -2.66 -13.40 -10.74 NaHCO3 + Natron -5.51 -6.34 -0.82 Na2CO3:10H2O + Nesquehonite -1.58 -6.75 -5.17 MgCO3:3H2O + Pentahydrite -1.64 -2.93 -1.28 MgSO4:5H2O + Pirssonite -4.47 -13.70 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -2.40 -16.14 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.70 -14.89 -5.19 Ca(OH)2 + Schoenite -3.69 -8.02 -4.33 K2Mg(SO4)2:6H2O + Sylvite -1.34 -0.44 0.90 KCl + Syngenite -1.97 -9.42 -7.45 K2Ca(SO4)2:H2O + Trona -7.31 -18.70 -11.38 Na3H(CO3)2:2H2O + + +Reaction step 11. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.08 -4.31 -4.22 0.000e+000 0 0.000e+000 +Bischofite -3.11 1.34 4.46 0.000e+000 0 0.000e+000 +CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 4.270e-006 +Calcite 0.00 -8.41 -8.41 4.004e-004 3.970e-004 -3.400e-006 +Carnallite -3.17 1.16 4.33 0.000e+000 0 0.000e+000 +Epsomite -0.99 -2.87 -1.88 0.000e+000 0 0.000e+000 +Glauberite -0.00 -5.25 -5.25 0.000e+000 2.034e-003 2.034e-003 +Gypsum 0.00 -4.58 -4.58 4.966e-003 3.182e-003 -1.784e-003 +Halite 0.00 1.57 1.57 2.327e-002 1.303e-001 1.071e-001 +Hexahydrite -1.10 -2.73 -1.63 0.000e+000 0 0.000e+000 +Kieserite -1.93 -2.05 -0.12 0.000e+000 0 0.000e+000 +Polyhalite -1.50 -15.25 -13.74 0.000e+000 0 0.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 1.628e-002 4.401e-004 + C 1.489e-003 4.026e-005 + Ca 8.447e-003 2.283e-004 + Cl 6.020e+000 1.627e-001 + K 1.835e-001 4.960e-003 + Mg 1.039e+000 2.807e-002 + Na 4.438e+000 1.200e-001 + S 2.968e-001 8.022e-003 + +----------------------------Description of solution---------------------------- + + pH = 7.400 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 485121 + Density (g/cm3) = 1.22168 + Volume (L) = 0.03091 + Activity of water = 0.731 + Ionic strength = 8.015e+000 + Mass of water (kg) = 2.703e-002 + Total alkalinity (eq/kg) = 2.748e-003 + Total CO2 (mol/kg) = 1.489e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.250e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.62 + Iterations = 22 + Gamma iterations = 6 + Osmotic coefficient = 1.45089 + Density of water = 0.99706 + Total H = 3.000512e+000 + Total O = 1.532459e+000 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.275e-006 1.848e-007 -5.895 -6.733 -0.839 6.02 + H+ 4.083e-009 3.983e-008 -8.389 -7.400 0.989 0.00 + H2O 5.551e+001 7.307e-001 1.744 -0.136 0.000 18.07 +Br 1.628e-002 + Br- 1.628e-002 1.609e-002 -1.788 -1.794 -0.005 27.45 +C(4) 1.489e-003 + MgCO3 8.205e-004 8.205e-004 -3.086 -3.086 0.000 -17.09 + HCO3- 5.998e-004 9.159e-005 -3.222 -4.038 -0.816 41.55 + CO3-2 6.550e-005 1.053e-007 -4.184 -6.978 -2.794 11.26 + CO2 3.528e-006 1.096e-005 -5.453 -4.960 0.492 30.26 +Ca 8.447e-003 + Ca+2 8.447e-003 3.727e-002 -2.073 -1.429 0.645 -13.51 +Cl 6.020e+000 + Cl- 6.020e+000 3.970e+000 0.780 0.599 -0.181 20.37 +K 1.835e-001 + K+ 1.835e-001 1.655e-001 -0.736 -0.781 -0.045 13.00 +Mg 1.039e+000 + Mg+2 1.037e+000 9.196e+000 0.016 0.964 0.948 -16.90 + MgCO3 8.205e-004 8.205e-004 -3.086 -3.086 0.000 -17.09 + MgOH+ 3.749e-004 2.619e-004 -3.426 -3.582 -0.156 (0) +Na 4.438e+000 + Na+ 4.438e+000 9.358e+000 0.647 0.971 0.324 1.97 +S(6) 2.968e-001 + SO4-2 2.968e-001 1.320e-003 -0.528 -2.879 -2.352 28.81 + HSO4- 9.651e-009 5.009e-009 -8.015 -8.300 -0.285 42.23 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite -0.08 -4.31 -4.22 CaSO4 + Aragonite -0.19 -8.41 -8.22 CaCO3 + Arcanite -2.67 -4.44 -1.78 K2SO4 + Bischofite -3.11 1.34 4.46 MgCl2:6H2O + Bloedite -1.05 -3.40 -2.35 Na2Mg(SO4)2:4H2O + Brucite -1.62 -12.50 -10.88 Mg(OH)2 + Burkeite -6.14 -6.91 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 + Carnallite -3.17 1.16 4.33 KMgCl3:6H2O + CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. + Dolomite 2.66 -14.42 -17.08 CaMg(CO3)2 + Epsomite -0.99 -2.87 -1.88 MgSO4:7H2O + Gaylussite -4.70 -14.12 -9.42 CaNa2(CO3)2:5H2O + Glaserite -3.33 -7.13 -3.80 NaK3(SO4)2 + Glauberite -0.00 -5.25 -5.25 Na2Ca(SO4)2 + Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + H2O(g) -1.64 -0.14 1.50 H2O + Halite 0.00 1.57 1.57 NaCl + Hexahydrite -1.10 -2.73 -1.63 MgSO4:6H2O + Kainite -2.31 -2.51 -0.19 KMgClSO4:3H2O + Kalicinite -5.10 -15.16 -10.06 KHCO3 + Kieserite -1.93 -2.05 -0.12 MgSO4:H2O + Labile_S -0.78 -6.45 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -1.57 -2.46 -0.89 MgSO4:4H2O + Leonite -2.92 -6.90 -3.98 K2Mg(SO4)2:4H2O + Magnesite 1.82 -6.01 -7.83 MgCO3 + Mirabilite -1.09 -2.30 -1.21 Na2SO4:10H2O + Misenite -60.00 -70.80 -10.81 K8H6(SO4)7 + Nahcolite -2.66 -13.41 -10.74 NaHCO3 + Natron -5.57 -6.40 -0.82 Na2CO3:10H2O + Nesquehonite -1.26 -6.42 -5.17 MgCO3:3H2O + Pentahydrite -1.31 -2.60 -1.28 MgSO4:5H2O + Pirssonite -4.48 -13.71 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -1.50 -15.25 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.71 -14.90 -5.19 Ca(OH)2 + Schoenite -2.85 -7.17 -4.33 K2Mg(SO4)2:6H2O + Sylvite -1.08 -0.18 0.90 KCl + Syngenite -1.44 -8.89 -7.45 K2Ca(SO4)2:H2O + Trona -7.33 -18.71 -11.38 Na3H(CO3)2:2H2O + + +Reaction step 12. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 2.500e-001 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.08 -4.30 -4.22 0.000e+000 0 0.000e+000 +Bischofite -2.98 1.47 4.46 0.000e+000 0 0.000e+000 +CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 1.288e-006 +Calcite 0.00 -8.41 -8.41 3.970e-004 3.941e-004 -2.972e-006 +Carnallite -2.94 1.39 4.33 0.000e+000 0 0.000e+000 +Epsomite -0.87 -2.75 -1.88 0.000e+000 0 0.000e+000 +Glauberite -0.00 -5.25 -5.25 2.034e-003 2.551e-003 5.174e-004 +Gypsum -0.00 -4.58 -4.58 3.182e-003 2.724e-003 -4.587e-004 +Halite 0.00 1.57 1.57 1.303e-001 1.569e-001 2.656e-002 +Hexahydrite -0.98 -2.61 -1.63 0.000e+000 0 0.000e+000 +Kieserite -1.79 -1.91 -0.12 0.000e+000 0 0.000e+000 +Polyhalite -1.16 -14.91 -13.74 0.000e+000 0 0.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 1.953e-002 4.401e-004 + C 1.861e-003 4.194e-005 + Ca 7.656e-003 1.726e-004 + Cl 6.040e+000 1.362e-001 + K 2.200e-001 4.960e-003 + Mg 1.245e+000 2.807e-002 + Na 4.098e+000 9.237e-002 + S 3.303e-001 7.445e-003 + +----------------------------Description of solution---------------------------- + + pH = 7.402 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 495832 + Density (g/cm3) = 1.22557 + Volume (L) = 0.02579 + Activity of water = 0.725 + Ionic strength = 8.353e+000 + Mass of water (kg) = 2.254e-002 + Total alkalinity (eq/kg) = 3.559e-003 + Total CO2 (mol/kg) = 1.861e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.250e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.74 + Iterations = 21 + Gamma iterations = 6 + Osmotic coefficient = 1.49143 + Density of water = 0.99706 + Total H = 2.502346e+000 + Total O = 1.281079e+000 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.493e-006 1.845e-007 -5.826 -6.734 -0.908 6.39 + H+ 3.776e-009 3.960e-008 -8.423 -7.402 1.021 0.00 + H2O 5.551e+001 7.251e-001 1.744 -0.140 0.000 18.07 +Br 1.953e-002 + Br- 1.953e-002 2.005e-002 -1.709 -1.698 0.011 27.51 +C(4) 1.861e-003 + MgCO3 1.120e-003 1.120e-003 -2.951 -2.951 0.000 -17.09 + HCO3- 6.470e-004 9.142e-005 -3.189 -4.039 -0.850 42.20 + CO3-2 9.058e-005 1.057e-007 -4.043 -6.976 -2.933 11.66 + CO2 3.434e-006 1.096e-005 -5.464 -4.960 0.504 30.26 +Ca 7.656e-003 + Ca+2 7.656e-003 3.713e-002 -2.116 -1.430 0.686 -13.38 +Cl 6.040e+000 + Cl- 6.040e+000 4.039e+000 0.781 0.606 -0.175 20.41 +K 2.200e-001 + K+ 2.200e-001 2.043e-001 -0.657 -0.690 -0.032 13.15 +Mg 1.245e+000 + Mg+2 1.244e+000 1.250e+001 0.095 1.097 1.002 -16.76 + MgCO3 1.120e-003 1.120e-003 -2.951 -2.951 0.000 -17.09 + MgOH+ 4.900e-004 3.553e-004 -3.310 -3.449 -0.140 (0) +Na 4.098e+000 + Na+ 4.098e+000 9.198e+000 0.613 0.964 0.351 2.06 +S(6) 3.303e-001 + SO4-2 3.303e-001 1.346e-003 -0.481 -2.871 -2.390 29.11 + HSO4- 8.990e-009 5.077e-009 -8.046 -8.294 -0.248 42.25 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite -0.08 -4.30 -4.22 CaSO4 + Aragonite -0.19 -8.41 -8.22 CaCO3 + Arcanite -2.47 -4.25 -1.78 K2SO4 + Bischofite -2.98 1.47 4.46 MgCl2:6H2O + Bloedite -0.93 -3.28 -2.35 Na2Mg(SO4)2:4H2O + Brucite -1.49 -12.37 -10.88 Mg(OH)2 + Burkeite -6.16 -6.94 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 + Carnallite -2.94 1.39 4.33 KMgCl3:6H2O + CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. + Dolomite 2.80 -14.29 -17.08 CaMg(CO3)2 + Epsomite -0.87 -2.75 -1.88 MgSO4:7H2O + Gaylussite -4.73 -14.15 -9.42 CaNa2(CO3)2:5H2O + Glaserite -3.04 -6.85 -3.80 NaK3(SO4)2 + Glauberite -0.00 -5.25 -5.25 Na2Ca(SO4)2 + Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O + H2O(g) -1.64 -0.14 1.50 H2O + Halite 0.00 1.57 1.57 NaCl + Hexahydrite -0.98 -2.61 -1.63 MgSO4:6H2O + Kainite -2.08 -2.28 -0.19 KMgClSO4:3H2O + Kalicinite -5.01 -15.07 -10.06 KHCO3 + Kieserite -1.79 -1.91 -0.12 MgSO4:H2O + Labile_S -0.80 -6.47 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -1.45 -2.33 -0.89 MgSO4:4H2O + Leonite -2.60 -6.58 -3.98 K2Mg(SO4)2:4H2O + Magnesite 1.95 -5.88 -7.83 MgCO3 + Mirabilite -1.13 -2.34 -1.21 Na2SO4:10H2O + Misenite -59.22 -70.03 -10.81 K8H6(SO4)7 + Nahcolite -2.67 -13.41 -10.74 NaHCO3 + Natron -5.62 -6.44 -0.82 Na2CO3:10H2O + Nesquehonite -1.13 -6.30 -5.17 MgCO3:3H2O + Pentahydrite -1.19 -2.47 -1.28 MgSO4:5H2O + Pirssonite -4.50 -13.73 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -1.16 -14.91 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.71 -14.90 -5.19 Ca(OH)2 + Schoenite -2.53 -6.86 -4.33 K2Mg(SO4)2:6H2O + Sylvite -0.98 -0.08 0.90 KCl + Syngenite -1.24 -8.69 -7.45 K2Ca(SO4)2:H2O + Trona -7.36 -18.74 -11.38 Na3H(CO3)2:2H2O + + +Reaction step 13. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 2.500e-001 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.07 -4.29 -4.22 0.000e+000 0 0.000e+000 +Bischofite -2.81 1.65 4.46 0.000e+000 0 0.000e+000 +CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 1.506e-006 +Calcite 0.00 -8.41 -8.41 3.941e-004 3.876e-004 -6.469e-006 +Carnallite -2.64 1.69 4.33 0.000e+000 0 0.000e+000 +Epsomite -0.71 -2.59 -1.88 0.000e+000 0 0.000e+000 +Glauberite 0.00 -5.24 -5.25 2.551e-003 2.909e-003 3.576e-004 +Gypsum 0.00 -4.58 -4.58 2.724e-003 2.427e-003 -2.966e-004 +Halite 0.00 1.57 1.57 1.569e-001 1.834e-001 2.651e-002 +Hexahydrite -0.81 -2.45 -1.63 0.000e+000 0 0.000e+000 +Kieserite -1.60 -1.72 -0.12 0.000e+000 0 0.000e+000 +Polyhalite -0.71 -14.45 -13.74 0.000e+000 0 0.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.439e-002 4.401e-004 + C 2.599e-003 4.690e-005 + Ca 6.539e-003 1.180e-004 + Cl 6.075e+000 1.096e-001 + K 2.748e-001 4.960e-003 + Mg 1.555e+000 2.807e-002 + Na 3.609e+000 6.514e-002 + S 3.893e-001 7.027e-003 + +----------------------------Description of solution---------------------------- + + pH = 7.406 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 515133 + Density (g/cm3) = 1.23221 + Volume (L) = 0.02068 + Activity of water = 0.716 + Ionic strength = 8.890e+000 + Mass of water (kg) = 1.805e-002 + Total alkalinity (eq/kg) = 5.162e-003 + Total CO2 (mol/kg) = 2.599e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.250e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.90 + Iterations = 24 + Gamma iterations = 6 + Osmotic coefficient = 1.55543 + Density of water = 0.99706 + Total H = 2.003533e+000 + Total O = 1.030014e+000 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.883e-006 1.836e-007 -5.725 -6.736 -1.011 6.96 + H+ 3.323e-009 3.927e-008 -8.479 -7.406 1.073 0.00 + H2O 5.551e+001 7.157e-001 1.744 -0.145 0.000 18.07 +Br 2.439e-002 + Br- 2.439e-002 2.652e-002 -1.613 -1.576 0.036 27.59 +C(4) 2.599e-003 + MgCO3 1.718e-003 1.718e-003 -2.765 -2.765 0.000 -17.09 + HCO3- 7.320e-004 9.100e-005 -3.135 -4.041 -0.905 43.24 + CO3-2 1.452e-004 1.061e-007 -3.838 -6.974 -3.136 12.30 + CO2 3.281e-006 1.096e-005 -5.484 -4.960 0.524 30.26 +Ca 6.539e-003 + Ca+2 6.539e-003 3.698e-002 -2.185 -1.432 0.753 -13.18 +Cl 6.075e+000 + Cl- 6.075e+000 4.154e+000 0.784 0.618 -0.165 20.47 +K 2.748e-001 + K+ 2.748e-001 2.671e-001 -0.561 -0.573 -0.012 13.38 +Mg 1.555e+000 + Mg+2 1.553e+000 1.911e+001 0.191 1.281 1.090 -16.53 + MgCO3 1.718e-003 1.718e-003 -2.765 -2.765 0.000 -17.09 + MgOH+ 7.008e-004 5.407e-004 -3.154 -3.267 -0.113 (0) +Na 3.609e+000 + Na+ 3.609e+000 8.943e+000 0.557 0.951 0.394 2.20 +S(6) 3.893e-001 + SO4-2 3.893e-001 1.387e-003 -0.410 -2.858 -2.448 29.57 + HSO4- 8.131e-009 5.188e-009 -8.090 -8.285 -0.195 42.29 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite -0.07 -4.29 -4.22 CaSO4 + Aragonite -0.19 -8.41 -8.22 CaCO3 + Arcanite -2.23 -4.00 -1.78 K2SO4 + Bischofite -2.81 1.65 4.46 MgCl2:6H2O + Bloedite -0.77 -3.11 -2.35 Na2Mg(SO4)2:4H2O + Brucite -1.31 -12.19 -10.88 Mg(OH)2 + Burkeite -6.21 -6.98 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 + Carnallite -2.64 1.69 4.33 KMgCl3:6H2O + CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. + Dolomite 2.98 -14.10 -17.08 CaMg(CO3)2 + Epsomite -0.71 -2.59 -1.88 MgSO4:7H2O + Gaylussite -4.78 -14.20 -9.42 CaNa2(CO3)2:5H2O + Glaserite -2.68 -6.48 -3.80 NaK3(SO4)2 + Glauberite 0.00 -5.24 -5.25 Na2Ca(SO4)2 + Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + H2O(g) -1.65 -0.15 1.50 H2O + Halite 0.00 1.57 1.57 NaCl + Hexahydrite -0.81 -2.45 -1.63 MgSO4:6H2O + Kainite -1.77 -1.97 -0.19 KMgClSO4:3H2O + Kalicinite -4.90 -14.95 -10.06 KHCO3 + Kieserite -1.60 -1.72 -0.12 MgSO4:H2O + Labile_S -0.82 -6.49 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -1.27 -2.16 -0.89 MgSO4:4H2O + Leonite -2.18 -6.16 -3.98 K2Mg(SO4)2:4H2O + Magnesite 2.14 -5.69 -7.83 MgCO3 + Mirabilite -1.19 -2.41 -1.21 Na2SO4:10H2O + Misenite -58.22 -69.03 -10.81 K8H6(SO4)7 + Nahcolite -2.69 -13.43 -10.74 NaHCO3 + Natron -5.70 -6.52 -0.82 Na2CO3:10H2O + Nesquehonite -0.96 -6.13 -5.17 MgCO3:3H2O + Pentahydrite -1.02 -2.30 -1.28 MgSO4:5H2O + Pirssonite -4.53 -13.77 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -0.71 -14.45 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.71 -14.90 -5.19 Ca(OH)2 + Schoenite -2.12 -6.45 -4.33 K2Mg(SO4)2:6H2O + Sylvite -0.85 0.05 0.90 KCl + Syngenite -0.99 -8.44 -7.45 K2Ca(SO4)2:H2O + Trona -7.41 -18.79 -11.38 Na3H(CO3)2:2H2O + + +Reaction step 14. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 1.760e-001 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.05 -4.28 -4.22 0.000e+000 0 0.000e+000 +Bischofite -2.64 1.82 4.46 0.000e+000 0 0.000e+000 +CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 1.362e-006 +Calcite 0.00 -8.41 -8.41 3.876e-004 3.777e-004 -9.938e-006 +Carnallite -2.35 1.98 4.33 0.000e+000 0 0.000e+000 +Epsomite -0.56 -2.44 -1.88 0.000e+000 0 0.000e+000 +Glauberite 0.00 -5.25 -5.25 2.909e-003 2.946e-003 3.731e-005 +Gypsum 0.00 -4.58 -4.58 2.427e-003 2.437e-003 9.592e-006 +Halite 0.00 1.57 1.57 1.834e-001 2.020e-001 1.864e-002 +Hexahydrite -0.66 -2.29 -1.63 0.000e+000 0 0.000e+000 +Kieserite -1.41 -1.53 -0.12 0.000e+000 0 0.000e+000 +Polyhalite -0.27 -14.01 -13.74 0.000e+000 0 0.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 2.959e-002 4.401e-004 + C 3.729e-003 5.548e-005 + Ca 5.448e-003 8.105e-005 + Cl 6.117e+000 9.100e-002 + K 3.334e-001 4.960e-003 + Mg 1.887e+000 2.807e-002 + Na 3.121e+000 4.643e-002 + S 4.667e-001 6.943e-003 + +----------------------------Description of solution---------------------------- + + pH = 7.410 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 539390 + Density (g/cm3) = 1.24052 + Volume (L) = 0.01709 + Activity of water = 0.704 + Ionic strength = 9.513e+000 + Mass of water (kg) = 1.488e-002 + Total alkalinity (eq/kg) = 7.598e-003 + Total CO2 (mol/kg) = 3.729e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.250e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.06 + Iterations = 22 + Gamma iterations = 6 + Osmotic coefficient = 1.62789 + Density of water = 0.99706 + Total H = 1.651494e+000 + Total O = 8.536850e-001 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 2.395e-006 1.822e-007 -5.621 -6.739 -1.119 7.62 + H+ 2.854e-009 3.893e-008 -8.545 -7.410 1.135 0.00 + H2O 5.551e+001 7.041e-001 1.744 -0.152 0.000 18.07 +Br 2.959e-002 + Br- 2.959e-002 3.424e-002 -1.529 -1.465 0.063 27.69 +C(4) 3.729e-003 + MgCO3 2.642e-003 2.642e-003 -2.578 -2.578 0.000 -17.09 + HCO3- 8.487e-004 9.030e-005 -3.071 -4.044 -0.973 44.43 + CO3-2 2.356e-004 1.062e-007 -3.628 -6.974 -3.346 13.03 + CO2 3.098e-006 1.096e-005 -5.509 -4.960 0.549 30.26 +Ca 5.448e-003 + Ca+2 5.448e-003 3.695e-002 -2.264 -1.432 0.831 -12.94 +Cl 6.117e+000 + Cl- 6.117e+000 4.294e+000 0.787 0.633 -0.154 20.54 +K 3.334e-001 + K+ 3.334e-001 3.410e-001 -0.477 -0.467 0.010 13.65 +Mg 1.887e+000 + Mg+2 1.883e+000 2.935e+001 0.275 1.468 1.193 -16.27 + MgCO3 2.642e-003 2.642e-003 -2.578 -2.578 0.000 -17.09 + MgOH+ 9.920e-004 8.242e-004 -3.003 -3.084 -0.080 (0) +Na 3.121e+000 + Na+ 3.121e+000 8.652e+000 0.494 0.937 0.443 2.35 +S(6) 4.667e-001 + SO4-2 4.667e-001 1.434e-003 -0.331 -2.843 -2.512 30.09 + HSO4- 7.368e-009 5.319e-009 -8.133 -8.274 -0.142 42.34 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite -0.05 -4.28 -4.22 CaSO4 + Aragonite -0.19 -8.41 -8.22 CaCO3 + Arcanite -2.00 -3.78 -1.78 K2SO4 + Bischofite -2.64 1.82 4.46 MgCl2:6H2O + Bloedite -0.61 -2.95 -2.35 Na2Mg(SO4)2:4H2O + Brucite -1.13 -12.01 -10.88 Mg(OH)2 + Burkeite -6.27 -7.04 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 + Carnallite -2.35 1.98 4.33 KMgCl3:6H2O + CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. + Dolomite 3.17 -13.91 -17.08 CaMg(CO3)2 + Epsomite -0.56 -2.44 -1.88 MgSO4:7H2O + Gaylussite -4.85 -14.27 -9.42 CaNa2(CO3)2:5H2O + Glaserite -2.35 -6.15 -3.80 NaK3(SO4)2 + Glauberite 0.00 -5.25 -5.25 Na2Ca(SO4)2 + Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + H2O(g) -1.66 -0.15 1.50 H2O + Halite 0.00 1.57 1.57 NaCl + Hexahydrite -0.66 -2.29 -1.63 MgSO4:6H2O + Kainite -1.47 -1.67 -0.19 KMgClSO4:3H2O + Kalicinite -4.79 -14.85 -10.06 KHCO3 + Kieserite -1.41 -1.53 -0.12 MgSO4:H2O + Labile_S -0.85 -6.52 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -1.10 -1.99 -0.89 MgSO4:4H2O + Leonite -1.78 -5.76 -3.98 K2Mg(SO4)2:4H2O + Magnesite 2.33 -5.51 -7.83 MgCO3 + Mirabilite -1.28 -2.49 -1.21 Na2SO4:10H2O + Misenite -57.29 -68.10 -10.81 K8H6(SO4)7 + Nahcolite -2.70 -13.45 -10.74 NaHCO3 + Natron -5.80 -6.62 -0.82 Na2CO3:10H2O + Nesquehonite -0.80 -5.96 -5.17 MgCO3:3H2O + Pentahydrite -0.85 -2.14 -1.28 MgSO4:5H2O + Pirssonite -4.58 -13.81 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -0.27 -14.01 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.72 -14.91 -5.19 Ca(OH)2 + Schoenite -1.74 -6.07 -4.33 K2Mg(SO4)2:6H2O + Sylvite -0.73 0.17 0.90 KCl + Syngenite -0.76 -8.21 -7.45 K2Ca(SO4)2:H2O + Trona -7.47 -18.85 -11.38 Na3H(CO3)2:2H2O + + +Reaction step 15. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 5.000e-002 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.05 -4.27 -4.22 0.000e+000 0 0.000e+000 +Bischofite -2.57 1.88 4.46 0.000e+000 0 0.000e+000 +CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 4.772e-007 +Calcite 0.00 -8.41 -8.41 3.777e-004 3.731e-004 -4.596e-006 +Carnallite -2.24 2.09 4.33 0.000e+000 0 0.000e+000 +Epsomite -0.51 -2.39 -1.88 0.000e+000 0 0.000e+000 +Glauberite -0.00 -5.25 -5.25 2.946e-003 2.894e-003 -5.167e-005 +Gypsum 0.00 -4.58 -4.58 2.437e-003 2.503e-003 6.638e-005 +Halite 0.00 1.57 1.57 2.020e-001 2.073e-001 5.297e-003 +Hexahydrite -0.60 -2.23 -1.63 0.000e+000 0 0.000e+000 +Kieserite -1.34 -1.46 -0.12 0.000e+000 0 0.000e+000 +Polyhalite -0.11 -13.86 -13.74 0.000e+000 0 0.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 3.150e-002 4.401e-004 + C 4.265e-003 5.960e-005 + Ca 5.077e-003 7.094e-005 + Cl 6.133e+000 8.570e-002 + K 3.550e-001 4.960e-003 + Mg 2.009e+000 2.807e-002 + Na 2.951e+000 4.123e-002 + S 4.995e-001 6.980e-003 + +----------------------------Description of solution---------------------------- + + pH = 7.411 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 548763 + Density (g/cm3) = 1.24393 + Volume (L) = 0.01608 + Activity of water = 0.699 + Ionic strength = 9.755e+000 + Mass of water (kg) = 1.397e-002 + Total alkalinity (eq/kg) = 8.747e-003 + Total CO2 (mol/kg) = 4.265e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.250e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.11 + Iterations = 21 + Gamma iterations = 6 + Osmotic coefficient = 1.65552 + Density of water = 0.99706 + Total H = 1.551229e+000 + Total O = 8.037129e-001 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 2.612e-006 1.816e-007 -5.583 -6.741 -1.158 7.88 + H+ 2.687e-009 3.882e-008 -8.571 -7.411 1.160 0.00 + H2O 5.551e+001 6.995e-001 1.744 -0.155 0.000 18.07 +Br 3.150e-002 + Br- 3.150e-002 3.730e-002 -1.502 -1.428 0.073 27.73 +C(4) 4.265e-003 + MgCO3 3.082e-003 3.082e-003 -2.511 -2.511 0.000 -17.09 + HCO3- 9.004e-004 8.997e-005 -3.046 -4.046 -1.000 44.90 + CO3-2 2.800e-004 1.061e-007 -3.553 -6.974 -3.421 13.31 + CO2 3.026e-006 1.096e-005 -5.519 -4.960 0.559 30.26 +Ca 5.077e-003 + Ca+2 5.077e-003 3.698e-002 -2.294 -1.432 0.862 -12.85 +Cl 6.133e+000 + Cl- 6.133e+000 4.350e+000 0.788 0.639 -0.149 20.57 +K 3.550e-001 + K+ 3.550e-001 3.701e-001 -0.450 -0.432 0.018 13.75 +Mg 2.009e+000 + Mg+2 2.005e+000 3.427e+001 0.302 1.535 1.233 -16.16 + MgCO3 3.082e-003 3.082e-003 -2.511 -2.511 0.000 -17.09 + MgOH+ 1.121e-003 9.586e-004 -2.951 -3.018 -0.068 (0) +Na 2.951e+000 + Na+ 2.951e+000 8.541e+000 0.470 0.931 0.462 2.41 +S(6) 4.995e-001 + SO4-2 4.995e-001 1.452e-003 -0.301 -2.838 -2.536 30.29 + HSO4- 7.123e-009 5.370e-009 -8.147 -8.270 -0.123 42.35 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite -0.05 -4.27 -4.22 CaSO4 + Aragonite -0.19 -8.41 -8.22 CaCO3 + Arcanite -1.93 -3.70 -1.78 K2SO4 + Bischofite -2.57 1.88 4.46 MgCl2:6H2O + Bloedite -0.55 -2.90 -2.35 Na2Mg(SO4)2:4H2O + Brucite -1.07 -11.95 -10.88 Mg(OH)2 + Burkeite -6.29 -7.06 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 + Carnallite -2.24 2.09 4.33 KMgCl3:6H2O + CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. + Dolomite 3.24 -13.85 -17.08 CaMg(CO3)2 + Epsomite -0.51 -2.39 -1.88 MgSO4:7H2O + Gaylussite -4.87 -14.29 -9.42 CaNa2(CO3)2:5H2O + Glaserite -2.24 -6.04 -3.80 NaK3(SO4)2 + Glauberite -0.00 -5.25 -5.25 Na2Ca(SO4)2 + Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + H2O(g) -1.66 -0.16 1.50 H2O + Halite 0.00 1.57 1.57 NaCl + Hexahydrite -0.60 -2.23 -1.63 MgSO4:6H2O + Kainite -1.37 -1.56 -0.19 KMgClSO4:3H2O + Kalicinite -4.76 -14.82 -10.06 KHCO3 + Kieserite -1.34 -1.46 -0.12 MgSO4:H2O + Labile_S -0.86 -6.53 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -1.04 -1.92 -0.89 MgSO4:4H2O + Leonite -1.65 -5.63 -3.98 K2Mg(SO4)2:4H2O + Magnesite 2.39 -5.44 -7.83 MgCO3 + Mirabilite -1.31 -2.53 -1.21 Na2SO4:10H2O + Misenite -56.98 -67.79 -10.81 K8H6(SO4)7 + Nahcolite -2.71 -13.45 -10.74 NaHCO3 + Natron -5.84 -6.66 -0.82 Na2CO3:10H2O + Nesquehonite -0.74 -5.91 -5.17 MgCO3:3H2O + Pentahydrite -0.79 -2.08 -1.28 MgSO4:5H2O + Pirssonite -4.59 -13.83 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -0.11 -13.86 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.72 -14.91 -5.19 Ca(OH)2 + Schoenite -1.61 -5.94 -4.33 K2Mg(SO4)2:6H2O + Sylvite -0.69 0.21 0.90 KCl + Syngenite -0.68 -8.13 -7.45 K2Ca(SO4)2:H2O + Trona -7.49 -18.88 -11.38 Na3H(CO3)2:2H2O + + +Reaction step 16. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 5.000e-002 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.04 -4.26 -4.22 0.000e+000 0 0.000e+000 +Bischofite -2.51 1.94 4.46 0.000e+000 0 0.000e+000 +CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 4.715e-007 +Calcite 0.00 -8.41 -8.41 3.731e-004 3.681e-004 -4.964e-006 +Carnallite -2.16 2.17 4.33 0.000e+000 0 0.000e+000 +Epsomite -0.46 -2.34 -1.88 0.000e+000 0 0.000e+000 +Glauberite 0.00 -5.25 -5.25 2.894e-003 2.592e-003 -3.023e-004 +Gypsum 0.00 -4.58 -4.58 2.503e-003 2.540e-003 3.668e-005 +Halite 0.00 1.57 1.57 2.073e-001 2.128e-001 5.477e-003 +Hexahydrite -0.54 -2.18 -1.63 0.000e+000 0 0.000e+000 +Kieserite -1.26 -1.39 -0.12 0.000e+000 0 0.000e+000 +Polyhalite 0.00 -13.74 -13.74 0.000e+000 1.399e-004 1.399e-004 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 3.368e-002 4.401e-004 + C 4.905e-003 6.409e-005 + Ca 4.714e-003 6.159e-005 + Cl 6.140e+000 8.023e-002 + K 3.582e-001 4.680e-003 + Mg 2.138e+000 2.793e-002 + Na 2.783e+000 3.636e-002 + S 5.348e-001 6.988e-003 + +----------------------------Description of solution---------------------------- + + pH = 7.412 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 557669 + Density (g/cm3) = 1.24730 + Volume (L) = 0.01505 + Activity of water = 0.695 + Ionic strength = 1.000e+001 + Mass of water (kg) = 1.307e-002 + Total alkalinity (eq/kg) = 1.011e-002 + Total CO2 (mol/kg) = 4.905e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.250e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.17 + Iterations = 20 + Gamma iterations = 6 + Osmotic coefficient = 1.68640 + Density of water = 0.99706 + Total H = 1.450522e+000 + Total O = 7.534058e-001 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 2.865e-006 1.805e-007 -5.543 -6.743 -1.201 8.14 + H+ 2.528e-009 3.877e-008 -8.597 -7.412 1.186 0.00 + H2O 5.551e+001 6.946e-001 1.744 -0.158 0.000 18.07 +Br 3.368e-002 + Br- 3.368e-002 4.084e-002 -1.473 -1.389 0.084 27.76 +C(4) 4.905e-003 + MgCO3 3.608e-003 3.608e-003 -2.443 -2.443 0.000 -17.09 + HCO3- 9.581e-004 8.946e-005 -3.019 -4.048 -1.030 45.38 + CO3-2 3.365e-004 1.057e-007 -3.473 -6.976 -3.503 13.59 + CO2 2.951e-006 1.096e-005 -5.530 -4.960 0.570 30.26 +Ca 4.714e-003 + Ca+2 4.714e-003 3.714e-002 -2.327 -1.430 0.896 -12.76 +Cl 6.140e+000 + Cl- 6.140e+000 4.401e+000 0.788 0.644 -0.145 20.59 +K 3.582e-001 + K+ 3.582e-001 3.815e-001 -0.446 -0.418 0.027 13.86 +Mg 2.138e+000 + Mg+2 2.133e+000 4.029e+001 0.329 1.605 1.276 -16.06 + MgCO3 3.608e-003 3.608e-003 -2.443 -2.443 0.000 -17.09 + MgOH+ 1.265e-003 1.121e-003 -2.898 -2.951 -0.053 (0) +Na 2.783e+000 + Na+ 2.783e+000 8.442e+000 0.444 0.926 0.482 2.48 +S(6) 5.348e-001 + SO4-2 5.348e-001 1.466e-003 -0.272 -2.834 -2.562 30.49 + HSO4- 6.859e-009 5.414e-009 -8.164 -8.266 -0.103 42.37 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite -0.04 -4.26 -4.22 CaSO4 + Aragonite -0.19 -8.41 -8.22 CaCO3 + Arcanite -1.89 -3.67 -1.78 K2SO4 + Bischofite -2.51 1.94 4.46 MgCl2:6H2O + Bloedite -0.50 -2.84 -2.35 Na2Mg(SO4)2:4H2O + Brucite -1.00 -11.88 -10.88 Mg(OH)2 + Burkeite -6.31 -7.09 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 + Carnallite -2.16 2.17 4.33 KMgCl3:6H2O + CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. + Dolomite 3.31 -13.78 -17.08 CaMg(CO3)2 + Epsomite -0.46 -2.34 -1.88 MgSO4:7H2O + Gaylussite -4.90 -14.32 -9.42 CaNa2(CO3)2:5H2O + Glaserite -2.19 -6.00 -3.80 NaK3(SO4)2 + Glauberite 0.00 -5.25 -5.25 Na2Ca(SO4)2 + Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + H2O(g) -1.66 -0.16 1.50 H2O + Halite 0.00 1.57 1.57 NaCl + Hexahydrite -0.54 -2.18 -1.63 MgSO4:6H2O + Kainite -1.29 -1.48 -0.19 KMgClSO4:3H2O + Kalicinite -4.75 -14.81 -10.06 KHCO3 + Kieserite -1.26 -1.39 -0.12 MgSO4:H2O + Labile_S -0.87 -6.54 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -0.97 -1.86 -0.89 MgSO4:4H2O + Leonite -1.55 -5.53 -3.98 K2Mg(SO4)2:4H2O + Magnesite 2.46 -5.37 -7.83 MgCO3 + Mirabilite -1.35 -2.56 -1.21 Na2SO4:10H2O + Misenite -56.85 -67.65 -10.81 K8H6(SO4)7 + Nahcolite -2.72 -13.46 -10.74 NaHCO3 + Natron -5.88 -6.71 -0.82 Na2CO3:10H2O + Nesquehonite -0.68 -5.85 -5.17 MgCO3:3H2O + Pentahydrite -0.73 -2.02 -1.28 MgSO4:5H2O + Pirssonite -4.61 -13.85 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.73 -14.92 -5.19 Ca(OH)2 + Schoenite -1.52 -5.85 -4.33 K2Mg(SO4)2:6H2O + Sylvite -0.67 0.23 0.90 KCl + Syngenite -0.65 -8.09 -7.45 K2Ca(SO4)2:H2O + Trona -7.52 -18.90 -11.38 Na3H(CO3)2:2H2O + + +Reaction step 17. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 5.000e-002 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.03 -4.26 -4.22 0.000e+000 0 0.000e+000 +Bischofite -2.45 2.00 4.46 0.000e+000 0 0.000e+000 +CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 3.995e-007 +Calcite 0.00 -8.41 -8.41 3.681e-004 3.636e-004 -4.483e-006 +Carnallite -2.14 2.19 4.33 0.000e+000 0 0.000e+000 +Epsomite -0.40 -2.29 -1.88 0.000e+000 0 0.000e+000 +Glauberite 0.00 -5.25 -5.25 2.592e-003 1.882e-003 -7.103e-004 +Gypsum 0.00 -4.58 -4.58 2.540e-003 2.479e-003 -6.092e-005 +Halite 0.00 1.57 1.57 2.128e-001 2.186e-001 5.797e-003 +Hexahydrite -0.49 -2.12 -1.63 0.000e+000 0 0.000e+000 +Kieserite -1.20 -1.32 -0.12 0.000e+000 0 0.000e+000 +Polyhalite 0.00 -13.74 -13.74 1.399e-004 5.319e-004 3.920e-004 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 3.621e-002 4.401e-004 + C 5.610e-003 6.818e-005 + Ca 4.391e-003 5.337e-005 + Cl 6.124e+000 7.443e-002 + K 3.206e-001 3.896e-003 + Mg 2.266e+000 2.754e-002 + Na 2.632e+000 3.198e-002 + S 5.679e-001 6.901e-003 + +----------------------------Description of solution---------------------------- + + pH = 7.411 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 563614 + Density (g/cm3) = 1.24995 + Volume (L) = 0.01400 + Activity of water = 0.690 + Ionic strength = 1.022e+001 + Mass of water (kg) = 1.215e-002 + Total alkalinity (eq/kg) = 1.161e-002 + Total CO2 (mol/kg) = 5.610e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.250e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.25 + Iterations = 21 + Gamma iterations = 6 + Osmotic coefficient = 1.72044 + Density of water = 0.99706 + Total H = 1.349198e+000 + Total O = 7.024111e-001 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 3.154e-006 1.790e-007 -5.501 -6.747 -1.246 8.37 + H+ 2.400e-009 3.886e-008 -8.620 -7.411 1.209 0.00 + H2O 5.551e+001 6.904e-001 1.744 -0.161 0.000 18.07 +Br 3.621e-002 + Br- 3.621e-002 4.482e-002 -1.441 -1.349 0.093 27.80 +C(4) 5.610e-003 + MgCO3 4.184e-003 4.184e-003 -2.378 -2.378 0.000 -17.09 + HCO3- 1.015e-003 8.871e-005 -2.993 -4.052 -1.059 45.80 + CO3-2 4.072e-004 1.045e-007 -3.390 -6.981 -3.591 13.84 + CO2 2.883e-006 1.096e-005 -5.540 -4.960 0.580 30.26 +Ca 4.391e-003 + Ca+2 4.391e-003 3.754e-002 -2.357 -1.425 0.932 -12.68 +Cl 6.124e+000 + Cl- 6.124e+000 4.431e+000 0.787 0.646 -0.141 20.62 +K 3.206e-001 + K+ 3.206e-001 3.497e-001 -0.494 -0.456 0.038 13.95 +Mg 2.266e+000 + Mg+2 2.260e+000 4.724e+001 0.354 1.674 1.320 -15.97 + MgCO3 4.184e-003 4.184e-003 -2.378 -2.378 0.000 -17.09 + MgOH+ 1.410e-003 1.303e-003 -2.851 -2.885 -0.034 (0) +Na 2.632e+000 + Na+ 2.632e+000 8.385e+000 0.420 0.923 0.503 2.53 +S(6) 5.679e-001 + SO4-2 5.679e-001 1.468e-003 -0.246 -2.833 -2.588 30.67 + HSO4- 6.567e-009 5.434e-009 -8.183 -8.265 -0.082 42.38 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite -0.03 -4.26 -4.22 CaSO4 + Aragonite -0.19 -8.41 -8.22 CaCO3 + Arcanite -1.97 -3.75 -1.78 K2SO4 + Bischofite -2.45 2.00 4.46 MgCl2:6H2O + Bloedite -0.44 -2.79 -2.35 Na2Mg(SO4)2:4H2O + Brucite -0.94 -11.82 -10.88 Mg(OH)2 + Burkeite -6.33 -7.11 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 + Carnallite -2.14 2.19 4.33 KMgCl3:6H2O + CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. + Dolomite 3.37 -13.71 -17.08 CaMg(CO3)2 + Epsomite -0.40 -2.29 -1.88 MgSO4:7H2O + Gaylussite -4.92 -14.34 -9.42 CaNa2(CO3)2:5H2O + Glaserite -2.31 -6.11 -3.80 NaK3(SO4)2 + Glauberite 0.00 -5.25 -5.25 Na2Ca(SO4)2 + Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + H2O(g) -1.66 -0.16 1.50 H2O + Halite 0.00 1.57 1.57 NaCl + Hexahydrite -0.49 -2.12 -1.63 MgSO4:6H2O + Kainite -1.26 -1.45 -0.19 KMgClSO4:3H2O + Kalicinite -4.79 -14.85 -10.06 KHCO3 + Kieserite -1.20 -1.32 -0.12 MgSO4:H2O + Labile_S -0.88 -6.55 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -0.92 -1.80 -0.89 MgSO4:4H2O + Leonite -1.57 -5.55 -3.98 K2Mg(SO4)2:4H2O + Magnesite 2.53 -5.31 -7.83 MgCO3 + Mirabilite -1.38 -2.60 -1.21 Na2SO4:10H2O + Misenite -57.14 -67.95 -10.81 K8H6(SO4)7 + Nahcolite -2.73 -13.47 -10.74 NaHCO3 + Natron -5.92 -6.74 -0.82 Na2CO3:10H2O + Nesquehonite -0.62 -5.79 -5.17 MgCO3:3H2O + Pentahydrite -0.68 -1.96 -1.28 MgSO4:5H2O + Pirssonite -4.63 -13.86 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.73 -14.92 -5.19 Ca(OH)2 + Schoenite -1.54 -5.87 -4.33 K2Mg(SO4)2:6H2O + Sylvite -0.71 0.19 0.90 KCl + Syngenite -0.72 -8.17 -7.45 K2Ca(SO4)2:H2O + Trona -7.54 -18.92 -11.38 Na3H(CO3)2:2H2O + + +Reaction step 18. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 5.000e-002 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.03 -4.25 -4.22 0.000e+000 0 0.000e+000 +Bischofite -2.38 2.07 4.46 0.000e+000 0 0.000e+000 +CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 4.689e-007 +Calcite 0.00 -8.41 -8.41 3.636e-004 3.573e-004 -6.271e-006 +Carnallite -2.11 2.22 4.33 0.000e+000 0 0.000e+000 +Epsomite -0.35 -2.23 -1.88 0.000e+000 0 0.000e+000 +Glauberite 0.00 -5.25 -5.25 1.882e-003 1.168e-003 -7.140e-004 +Gypsum 0.00 -4.58 -4.58 2.479e-003 2.468e-003 -1.114e-005 +Halite 0.00 1.57 1.57 2.186e-001 2.244e-001 5.779e-003 +Hexahydrite -0.43 -2.06 -1.63 0.000e+000 0 0.000e+000 +Kieserite -1.12 -1.24 -0.12 0.000e+000 0 0.000e+000 +Polyhalite -0.00 -13.74 -13.74 5.319e-004 9.017e-004 3.697e-004 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 3.916e-002 4.401e-004 + C 6.582e-003 7.398e-005 + Ca 4.028e-003 4.527e-005 + Cl 6.108e+000 6.865e-002 + K 2.808e-001 3.157e-003 + Mg 2.417e+000 2.717e-002 + Na 2.459e+000 2.763e-002 + S 6.105e-001 6.861e-003 + +----------------------------Description of solution---------------------------- + + pH = 7.409 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 571695 + Density (g/cm3) = 1.25340 + Volume (L) = 0.01295 + Activity of water = 0.685 + Ionic strength = 1.050e+001 + Mass of water (kg) = 1.124e-002 + Total alkalinity (eq/kg) = 1.367e-002 + Total CO2 (mol/kg) = 6.582e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.250e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.34 + Iterations = 40 + Gamma iterations = 6 + Osmotic coefficient = 1.76136 + Density of water = 0.99706 + Total H = 1.247764e+000 + Total O = 6.515522e-001 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 3.526e-006 1.771e-007 -5.453 -6.752 -1.299 8.67 + H+ 2.251e-009 3.896e-008 -8.648 -7.409 1.238 0.00 + H2O 5.551e+001 6.851e-001 1.744 -0.164 0.000 18.07 +Br 3.916e-002 + Br- 3.916e-002 4.965e-002 -1.407 -1.304 0.103 27.84 +C(4) 6.582e-003 + MgCO3 4.981e-003 4.981e-003 -2.303 -2.303 0.000 -17.09 + HCO3- 1.091e-003 8.778e-005 -2.962 -4.057 -1.094 46.34 + CO3-2 5.074e-004 1.031e-007 -3.295 -6.987 -3.692 14.16 + CO2 2.798e-006 1.096e-005 -5.553 -4.960 0.593 30.26 +Ca 4.028e-003 + Ca+2 4.028e-003 3.805e-002 -2.395 -1.420 0.975 -12.57 +Cl 6.108e+000 + Cl- 6.108e+000 4.471e+000 0.786 0.650 -0.136 20.64 +K 2.808e-001 + K+ 2.808e-001 3.152e-001 -0.552 -0.501 0.050 14.07 +Mg 2.417e+000 + Mg+2 2.411e+000 5.698e+001 0.382 1.756 1.374 -15.85 + MgCO3 4.981e-003 4.981e-003 -2.303 -2.303 0.000 -17.09 + MgOH+ 1.601e-003 1.555e-003 -2.796 -2.808 -0.013 (0) +Na 2.459e+000 + Na+ 2.459e+000 8.310e+000 0.391 0.920 0.529 2.60 +S(6) 6.105e-001 + SO4-2 6.105e-001 1.471e-003 -0.214 -2.832 -2.618 30.89 + HSO4- 6.253e-009 5.462e-009 -8.204 -8.263 -0.059 42.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite -0.03 -4.25 -4.22 CaSO4 + Aragonite -0.19 -8.41 -8.22 CaCO3 + Arcanite -2.06 -3.83 -1.78 K2SO4 + Bischofite -2.38 2.07 4.46 MgCl2:6H2O + Bloedite -0.38 -2.73 -2.35 Na2Mg(SO4)2:4H2O + Brucite -0.87 -11.75 -10.88 Mg(OH)2 + Burkeite -6.36 -7.13 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 + Carnallite -2.11 2.22 4.33 KMgCl3:6H2O + CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. + Dolomite 3.45 -13.64 -17.08 CaMg(CO3)2 + Epsomite -0.35 -2.23 -1.88 MgSO4:7H2O + Gaylussite -4.95 -14.37 -9.42 CaNa2(CO3)2:5H2O + Glaserite -2.45 -6.25 -3.80 NaK3(SO4)2 + Glauberite 0.00 -5.25 -5.25 Na2Ca(SO4)2 + Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + H2O(g) -1.67 -0.16 1.50 H2O + Halite 0.00 1.57 1.57 NaCl + Hexahydrite -0.43 -2.06 -1.63 MgSO4:6H2O + Kainite -1.23 -1.42 -0.19 KMgClSO4:3H2O + Kalicinite -4.84 -14.90 -10.06 KHCO3 + Kieserite -1.12 -1.24 -0.12 MgSO4:H2O + Labile_S -0.89 -6.57 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -0.85 -1.73 -0.89 MgSO4:4H2O + Leonite -1.59 -5.57 -3.98 K2Mg(SO4)2:4H2O + Magnesite 2.60 -5.23 -7.83 MgCO3 + Mirabilite -1.42 -2.64 -1.21 Na2SO4:10H2O + Misenite -57.49 -68.29 -10.81 K8H6(SO4)7 + Nahcolite -2.73 -13.48 -10.74 NaHCO3 + Natron -5.96 -6.79 -0.82 Na2CO3:10H2O + Nesquehonite -0.56 -5.72 -5.17 MgCO3:3H2O + Pentahydrite -0.61 -1.90 -1.28 MgSO4:5H2O + Pirssonite -4.65 -13.88 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.73 -14.92 -5.19 Ca(OH)2 + Schoenite -1.57 -5.90 -4.33 K2Mg(SO4)2:6H2O + Sylvite -0.75 0.15 0.90 KCl + Syngenite -0.80 -8.25 -7.45 K2Ca(SO4)2:H2O + Trona -7.57 -18.95 -11.38 Na3H(CO3)2:2H2O + + +Reaction step 19. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 3.000e-002 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.02 -4.25 -4.22 0.000e+000 0 0.000e+000 +Bischofite -2.34 2.12 4.46 0.000e+000 0 0.000e+000 +CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 3.265e-007 +Calcite 0.00 -8.41 -8.41 3.573e-004 3.523e-004 -5.004e-006 +Carnallite -2.09 2.24 4.33 0.000e+000 0 0.000e+000 +Epsomite -0.31 -2.19 -1.88 0.000e+000 0 0.000e+000 +Glauberite 0.00 -5.25 -5.25 1.168e-003 7.331e-004 -4.345e-004 +Gypsum 0.00 -4.58 -4.58 2.468e-003 2.493e-003 2.524e-005 +Halite 0.00 1.57 1.57 2.244e-001 2.279e-001 3.459e-003 +Hexahydrite -0.39 -2.02 -1.63 0.000e+000 0 0.000e+000 +Kieserite -1.06 -1.19 -0.12 0.000e+000 0 0.000e+000 +Polyhalite 0.00 -13.74 -13.74 9.017e-004 1.111e-003 2.095e-004 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 4.117e-002 4.401e-004 + C 7.357e-003 7.865e-005 + Ca 3.788e-003 4.050e-005 + Cl 6.098e+000 6.519e-002 + K 2.561e-001 2.738e-003 + Mg 2.522e+000 2.696e-002 + Na 2.343e+000 2.504e-002 + S 6.423e-001 6.867e-003 + +----------------------------Description of solution---------------------------- + + pH = 7.408 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 577971 + Density (g/cm3) = 1.25606 + Volume (L) = 0.01233 + Activity of water = 0.681 + Ionic strength = 1.069e+001 + Mass of water (kg) = 1.069e-002 + Total alkalinity (eq/kg) = 1.531e-002 + Total CO2 (mol/kg) = 7.357e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.250e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.40 + Iterations = 32 + Gamma iterations = 7 + Osmotic coefficient = 1.79008 + Density of water = 0.99706 + Total H = 1.186825e+000 + Total O = 6.211198e-001 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 3.802e-006 1.758e-007 -5.420 -6.755 -1.335 8.87 + H+ 2.149e-009 3.904e-008 -8.668 -7.408 1.259 0.00 + H2O 5.551e+001 6.811e-001 1.744 -0.167 0.000 18.07 +Br 4.117e-002 + Br- 4.117e-002 5.310e-002 -1.385 -1.275 0.111 27.86 +C(4) 7.357e-003 + MgCO3 5.616e-003 5.616e-003 -2.251 -2.251 0.000 -17.09 + HCO3- 1.149e-003 8.711e-005 -2.940 -4.060 -1.120 46.70 + CO3-2 5.890e-004 1.022e-007 -3.230 -6.991 -3.761 14.37 + CO2 2.738e-006 1.096e-005 -5.563 -4.960 0.602 30.26 +Ca 3.788e-003 + Ca+2 3.788e-003 3.841e-002 -2.422 -1.416 1.006 -12.50 +Cl 6.098e+000 + Cl- 6.098e+000 4.501e+000 0.785 0.653 -0.132 20.66 +K 2.561e-001 + K+ 2.561e-001 2.932e-001 -0.592 -0.533 0.059 14.15 +Mg 2.522e+000 + Mg+2 2.514e+000 6.487e+001 0.400 1.812 1.412 -15.77 + MgCO3 5.616e-003 5.616e-003 -2.251 -2.251 0.000 -17.09 + MgOH+ 1.746e-003 1.757e-003 -2.758 -2.755 0.003 (0) +Na 2.343e+000 + Na+ 2.343e+000 8.255e+000 0.370 0.917 0.547 2.64 +S(6) 6.423e-001 + SO4-2 6.423e-001 1.474e-003 -0.192 -2.831 -2.639 31.03 + HSO4- 6.056e-009 5.483e-009 -8.218 -8.261 -0.043 42.41 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite -0.02 -4.25 -4.22 CaSO4 + Aragonite -0.19 -8.41 -8.22 CaCO3 + Arcanite -2.12 -3.90 -1.78 K2SO4 + Bischofite -2.34 2.12 4.46 MgCl2:6H2O + Bloedite -0.34 -2.68 -2.35 Na2Mg(SO4)2:4H2O + Brucite -0.82 -11.70 -10.88 Mg(OH)2 + Burkeite -6.38 -7.15 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 + Carnallite -2.09 2.24 4.33 KMgCl3:6H2O + CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. + Dolomite 3.50 -13.58 -17.08 CaMg(CO3)2 + Epsomite -0.31 -2.19 -1.88 MgSO4:7H2O + Gaylussite -4.98 -14.40 -9.42 CaNa2(CO3)2:5H2O + Glaserite -2.54 -6.34 -3.80 NaK3(SO4)2 + Glauberite 0.00 -5.25 -5.25 Na2Ca(SO4)2 + Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + H2O(g) -1.67 -0.17 1.50 H2O + Halite 0.00 1.57 1.57 NaCl + Hexahydrite -0.39 -2.02 -1.63 MgSO4:6H2O + Kainite -1.21 -1.40 -0.19 KMgClSO4:3H2O + Kalicinite -4.87 -14.93 -10.06 KHCO3 + Kieserite -1.06 -1.19 -0.12 MgSO4:H2O + Labile_S -0.90 -6.58 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -0.80 -1.69 -0.89 MgSO4:4H2O + Leonite -1.60 -5.58 -3.98 K2Mg(SO4)2:4H2O + Magnesite 2.66 -5.18 -7.83 MgCO3 + Mirabilite -1.45 -2.67 -1.21 Na2SO4:10H2O + Misenite -57.73 -68.53 -10.81 K8H6(SO4)7 + Nahcolite -2.74 -13.48 -10.74 NaHCO3 + Natron -6.00 -6.82 -0.82 Na2CO3:10H2O + Nesquehonite -0.51 -5.68 -5.17 MgCO3:3H2O + Pentahydrite -0.57 -1.85 -1.28 MgSO4:5H2O + Pirssonite -4.66 -13.90 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.74 -14.93 -5.19 Ca(OH)2 + Schoenite -1.59 -5.92 -4.33 K2Mg(SO4)2:6H2O + Sylvite -0.78 0.12 0.90 KCl + Syngenite -0.86 -8.31 -7.45 K2Ca(SO4)2:H2O + Trona -7.59 -18.97 -11.38 Na3H(CO3)2:2H2O + + +Reaction step 20. + +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 3.000e-002 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.02 -4.24 -4.22 0.000e+000 0 0.000e+000 +Bischofite -2.28 2.17 4.46 0.000e+000 0 0.000e+000 +CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 3.712e-007 +Calcite 0.00 -8.41 -8.41 3.523e-004 3.460e-004 -6.314e-006 +Carnallite -2.07 2.26 4.33 0.000e+000 0 0.000e+000 +Epsomite -0.26 -2.14 -1.88 0.000e+000 0 0.000e+000 +Glauberite 0.00 -5.25 -5.25 7.331e-004 2.896e-004 -4.435e-004 +Gypsum 0.00 -4.58 -4.58 2.493e-003 2.549e-003 5.643e-005 +Halite 0.00 1.57 1.57 2.279e-001 2.313e-001 3.455e-003 +Hexahydrite -0.34 -1.97 -1.63 0.000e+000 0 0.000e+000 +Kieserite -1.00 -1.12 -0.12 0.000e+000 0 0.000e+000 +Polyhalite 0.00 -13.74 -13.74 1.111e-003 1.310e-003 1.990e-004 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 4.340e-002 4.401e-004 + C 8.342e-003 8.460e-005 + Ca 3.531e-003 3.580e-005 + Cl 6.088e+000 6.174e-002 + K 2.307e-001 2.339e-003 + Mg 2.639e+000 2.676e-002 + Na 2.216e+000 2.248e-002 + S 6.806e-001 6.902e-003 + +----------------------------Description of solution---------------------------- + + pH = 7.408 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 585693 + Density (g/cm3) = 1.25922 + Volume (L) = 0.01170 + Activity of water = 0.676 + Ionic strength = 1.092e+001 + Mass of water (kg) = 1.014e-002 + Total alkalinity (eq/kg) = 1.738e-002 + Total CO2 (mol/kg) = 8.342e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.250e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.46 + Iterations = 29 + Gamma iterations = 6 + Osmotic coefficient = 1.82263 + Density of water = 0.99706 + Total H = 1.125803e+000 + Total O = 5.907647e-001 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 4.132e-006 1.742e-007 -5.384 -6.759 -1.375 9.10 + H+ 2.037e-009 3.913e-008 -8.691 -7.408 1.284 0.00 + H2O 5.551e+001 6.765e-001 1.744 -0.170 0.000 18.07 +Br 4.340e-002 + Br- 4.340e-002 5.706e-002 -1.363 -1.244 0.119 27.90 +C(4) 8.342e-003 + MgCO3 6.424e-003 6.424e-003 -2.192 -2.192 0.000 -17.09 + HCO3- 1.222e-003 8.633e-005 -2.913 -4.064 -1.151 47.13 + CO3-2 6.939e-004 1.010e-007 -3.159 -6.996 -3.837 14.63 + CO2 2.668e-006 1.096e-005 -5.574 -4.960 0.614 30.26 +Ca 3.531e-003 + Ca+2 3.531e-003 3.885e-002 -2.452 -1.411 1.041 -12.42 +Cl 6.088e+000 + Cl- 6.088e+000 4.537e+000 0.784 0.657 -0.128 20.69 +K 2.307e-001 + K+ 2.307e-001 2.701e-001 -0.637 -0.569 0.068 14.25 +Mg 2.639e+000 + Mg+2 2.630e+000 7.504e+001 0.420 1.875 1.455 -15.67 + MgCO3 6.424e-003 6.424e-003 -2.192 -2.192 0.000 -17.09 + MgOH+ 1.923e-003 2.014e-003 -2.716 -2.696 0.020 (0) +Na 2.216e+000 + Na+ 2.216e+000 8.188e+000 0.346 0.913 0.568 2.70 +S(6) 6.806e-001 + SO4-2 6.806e-001 1.478e-003 -0.167 -2.830 -2.663 31.21 + HSO4- 5.851e-009 5.509e-009 -8.233 -8.259 -0.026 42.42 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite -0.02 -4.24 -4.22 CaSO4 + Aragonite -0.19 -8.41 -8.22 CaCO3 + Arcanite -2.19 -3.97 -1.78 K2SO4 + Bischofite -2.28 2.17 4.46 MgCl2:6H2O + Bloedite -0.29 -2.64 -2.35 Na2Mg(SO4)2:4H2O + Brucite -0.76 -11.64 -10.88 Mg(OH)2 + Burkeite -6.41 -7.18 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 + Carnallite -2.07 2.26 4.33 KMgCl3:6H2O + CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. + Dolomite 3.56 -13.53 -17.08 CaMg(CO3)2 + Epsomite -0.26 -2.14 -1.88 MgSO4:7H2O + Gaylussite -5.00 -14.42 -9.42 CaNa2(CO3)2:5H2O + Glaserite -2.65 -6.45 -3.80 NaK3(SO4)2 + Glauberite 0.00 -5.25 -5.25 Na2Ca(SO4)2 + Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + H2O(g) -1.67 -0.17 1.50 H2O + Halite 0.00 1.57 1.57 NaCl + Hexahydrite -0.34 -1.97 -1.63 MgSO4:6H2O + Kainite -1.18 -1.38 -0.19 KMgClSO4:3H2O + Kalicinite -4.91 -14.97 -10.06 KHCO3 + Kieserite -1.00 -1.12 -0.12 MgSO4:H2O + Labile_S -0.92 -6.59 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -0.75 -1.63 -0.89 MgSO4:4H2O + Leonite -1.62 -5.60 -3.98 K2Mg(SO4)2:4H2O + Magnesite 2.71 -5.12 -7.83 MgCO3 + Mirabilite -1.49 -2.70 -1.21 Na2SO4:10H2O + Misenite -58.00 -68.81 -10.81 K8H6(SO4)7 + Nahcolite -2.75 -13.49 -10.74 NaHCO3 + Natron -6.04 -6.87 -0.82 Na2CO3:10H2O + Nesquehonite -0.46 -5.63 -5.17 MgCO3:3H2O + Pentahydrite -0.52 -1.80 -1.28 MgSO4:5H2O + Pirssonite -4.68 -13.91 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.74 -14.93 -5.19 Ca(OH)2 + Schoenite -1.61 -5.94 -4.33 K2Mg(SO4)2:6H2O + Sylvite -0.81 0.09 0.90 KCl + Syngenite -0.93 -8.38 -7.45 K2Ca(SO4)2:H2O + Trona -7.61 -19.00 -11.38 Na3H(CO3)2:2H2O + + +Reaction step 21. + +x Na K Mg Ca Cl S + 1.0421e+002 2.0679e+000 2.0788e-001 2.7708e+000 3.2956e-003 6.0991e+000 7.1233e-001 +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 3.000e-002 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.01 -4.23 -4.22 0.000e+000 0 0.000e+000 +Bischofite -2.22 2.23 4.46 0.000e+000 0 0.000e+000 +CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 4.575e-007 +Calcite 0.00 -8.41 -8.41 3.460e-004 3.391e-004 -6.885e-006 +Carnallite -2.04 2.29 4.33 0.000e+000 0 0.000e+000 +Epsomite -0.22 -2.10 -1.88 0.000e+000 0 0.000e+000 +Glauberite -0.01 -5.26 -5.25 2.896e-004 0 -2.896e-004 +Gypsum 0.00 -4.58 -4.58 2.549e-003 2.505e-003 -4.397e-005 +Halite 0.00 1.57 1.57 2.313e-001 2.345e-001 3.211e-003 +Hexahydrite -0.29 -1.93 -1.63 0.000e+000 0 0.000e+000 +Kieserite -0.94 -1.06 -0.12 0.000e+000 0 0.000e+000 +Polyhalite 0.00 -13.74 -13.74 1.310e-003 1.483e-003 1.723e-004 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 4.587e-002 4.401e-004 + C 9.486e-003 9.102e-005 + Ca 3.296e-003 3.162e-005 + Cl 6.099e+000 5.853e-002 + K 2.079e-001 1.995e-003 + Mg 2.771e+000 2.659e-002 + Na 2.068e+000 1.984e-002 + S 7.123e-001 6.835e-003 + +----------------------------Description of solution---------------------------- + + pH = 7.401 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 595226 + Density (g/cm3) = 1.26243 + Volume (L) = 0.01108 + Activity of water = 0.671 + Ionic strength = 1.117e+001 + Mass of water (kg) = 9.596e-003 + Total alkalinity (eq/kg) = 1.981e-002 + Total CO2 (mol/kg) = 9.486e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.250e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.52 + Iterations = 32 + Gamma iterations = 6 + Osmotic coefficient = 1.86189 + Density of water = 0.99706 + Total H = 1.065289e+000 + Total O = 5.602634e-001 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 4.488e-006 1.703e-007 -5.348 -6.769 -1.421 9.36 + H+ 1.927e-009 3.968e-008 -8.715 -7.401 1.314 0.00 + H2O 5.551e+001 6.707e-001 1.744 -0.173 0.000 18.07 +Br 4.587e-002 + Br- 4.587e-002 6.158e-002 -1.339 -1.211 0.128 27.93 +C(4) 9.486e-003 + MgCO3 7.371e-003 7.371e-003 -2.132 -2.132 0.000 -17.09 + HCO3- 1.295e-003 8.439e-005 -2.888 -4.074 -1.186 47.60 + CO3-2 8.171e-004 9.739e-008 -3.088 -7.011 -3.924 14.90 + CO2 2.597e-006 1.096e-005 -5.585 -4.960 0.625 30.26 +Ca 3.296e-003 + Ca+2 3.296e-003 4.029e-002 -2.482 -1.395 1.087 -12.33 +Cl 6.099e+000 + Cl- 6.099e+000 4.594e+000 0.785 0.662 -0.123 20.71 +K 2.079e-001 + K+ 2.079e-001 2.502e-001 -0.682 -0.602 0.081 14.36 +Mg 2.771e+000 + Mg+2 2.761e+000 8.931e+001 0.441 1.951 1.510 -15.57 + MgCO3 7.371e-003 7.371e-003 -2.132 -2.132 0.000 -17.09 + MgOH+ 2.131e-003 2.344e-003 -2.671 -2.630 0.041 (0) +Na 2.068e+000 + Na+ 2.068e+000 8.088e+000 0.316 0.908 0.592 2.76 +S(6) 7.123e-001 + SO4-2 7.123e-001 1.450e-003 -0.147 -2.839 -2.691 31.39 + HSO4- 5.567e-009 5.479e-009 -8.254 -8.261 -0.007 42.44 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite -0.01 -4.23 -4.22 CaSO4 + Aragonite -0.19 -8.41 -8.22 CaCO3 + Arcanite -2.27 -4.04 -1.78 K2SO4 + Bischofite -2.22 2.23 4.46 MgCl2:6H2O + Bloedite -0.26 -2.60 -2.35 Na2Mg(SO4)2:4H2O + Brucite -0.71 -11.59 -10.88 Mg(OH)2 + Burkeite -6.47 -7.24 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 + Carnallite -2.04 2.29 4.33 KMgCl3:6H2O + CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. + Dolomite 3.62 -13.47 -17.08 CaMg(CO3)2 + Epsomite -0.22 -2.10 -1.88 MgSO4:7H2O + Gaylussite -5.05 -14.47 -9.42 CaNa2(CO3)2:5H2O + Glaserite -2.77 -6.57 -3.80 NaK3(SO4)2 + Glauberite -0.01 -5.26 -5.25 Na2Ca(SO4)2 + Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + H2O(g) -1.68 -0.17 1.50 H2O + Halite 0.00 1.57 1.57 NaCl + Hexahydrite -0.29 -1.93 -1.63 MgSO4:6H2O + Kainite -1.15 -1.35 -0.19 KMgClSO4:3H2O + Kalicinite -4.96 -15.01 -10.06 KHCO3 + Kieserite -0.94 -1.06 -0.12 MgSO4:H2O + Labile_S -0.95 -6.63 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -0.69 -1.58 -0.89 MgSO4:4H2O + Leonite -1.64 -5.62 -3.98 K2Mg(SO4)2:4H2O + Magnesite 2.77 -5.06 -7.83 MgCO3 + Mirabilite -1.54 -2.76 -1.21 Na2SO4:10H2O + Misenite -58.29 -69.09 -10.81 K8H6(SO4)7 + Nahcolite -2.76 -13.51 -10.74 NaHCO3 + Natron -6.11 -6.93 -0.82 Na2CO3:10H2O + Nesquehonite -0.41 -5.58 -5.17 MgCO3:3H2O + Pentahydrite -0.47 -1.76 -1.28 MgSO4:5H2O + Pirssonite -4.71 -13.95 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.74 -14.93 -5.19 Ca(OH)2 + Schoenite -1.64 -5.97 -4.33 K2Mg(SO4)2:6H2O + Sylvite -0.84 0.06 0.90 KCl + Syngenite -1.00 -8.45 -7.45 K2Ca(SO4)2:H2O + Trona -7.66 -19.05 -11.38 Na3H(CO3)2:2H2O + + +Reaction step 22. + +WARNING: Maximum iterations exceeded, 200 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +x Na K Mg Ca Cl S + 1.0963e+002 1.9090e+000 1.9161e-001 2.9014e+000 3.1326e-003 6.1499e+000 7.2135e-001 +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 3.000e-002 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite 0.00 -4.22 -4.22 0.000e+000 1.713e-003 1.713e-003 +Bischofite -2.15 2.31 4.46 0.000e+000 0 0.000e+000 +CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 5.226e-007 +Calcite 0.00 -8.41 -8.41 3.391e-004 3.334e-004 -5.702e-006 +Carnallite -1.98 2.35 4.33 0.000e+000 0 0.000e+000 +Epsomite -0.19 -2.07 -1.88 0.000e+000 0 0.000e+000 +Glauberite -0.04 -5.29 -5.25 0.000e+000 0 0.000e+000 +Gypsum 0.00 -4.58 -4.58 2.505e-003 5.543e-004 -1.951e-003 +Halite 0.00 1.57 1.57 2.345e-001 2.370e-001 2.431e-003 +Hexahydrite -0.26 -1.90 -1.63 0.000e+000 0 0.000e+000 +Kieserite -0.88 -1.01 -0.12 0.000e+000 0 0.000e+000 +Polyhalite 0.00 -13.74 -13.74 1.483e-003 1.606e-003 1.235e-004 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 4.825e-002 4.401e-004 + C 1.055e-002 9.620e-005 + Ca 3.133e-003 2.857e-005 + Cl 6.150e+000 5.609e-002 + K 1.916e-001 1.748e-003 + Mg 2.901e+000 2.646e-002 + Na 1.909e+000 1.741e-002 + S 7.214e-001 6.580e-003 + +----------------------------Description of solution---------------------------- + + pH = 7.387 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 605485 + Density (g/cm3) = 1.26479 + Volume (L) = 0.01053 + Activity of water = 0.664 + Ionic strength = 1.138e+001 + Mass of water (kg) = 9.121e-003 + Total alkalinity (eq/kg) = 2.209e-002 + Total CO2 (mol/kg) = 1.055e-002 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.250e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.59 + Iterations = 12 + Gamma iterations = 12 + Osmotic coefficient = 1.90536 + Density of water = 0.99706 + Total H = 1.012599e+000 + Total O = 5.329111e-001 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 4.792e-006 1.631e-007 -5.319 -6.787 -1.468 9.59 + H+ 1.844e-009 4.101e-008 -8.734 -7.387 1.347 0.00 + H2O 5.551e+001 6.640e-001 1.744 -0.178 0.000 18.07 +Br 4.825e-002 + Br- 4.825e-002 6.605e-002 -1.316 -1.180 0.136 27.96 +C(4) 1.055e-002 + MgCO3 8.269e-003 8.269e-003 -2.083 -2.083 0.000 -17.09 + HCO3- 1.345e-003 8.084e-005 -2.871 -4.092 -1.221 48.02 + CO3-2 9.309e-004 9.026e-008 -3.031 -7.044 -4.013 15.14 + CO2 2.543e-006 1.096e-005 -5.595 -4.960 0.635 30.26 +Ca 3.133e-003 + Ca+2 3.133e-003 4.348e-002 -2.504 -1.362 1.142 -12.25 +Cl 6.150e+000 + Cl- 6.150e+000 4.675e+000 0.789 0.670 -0.119 20.73 +K 1.916e-001 + K+ 1.916e-001 2.382e-001 -0.718 -0.623 0.095 14.45 +Mg 2.901e+000 + Mg+2 2.891e+000 1.081e+002 0.461 2.034 1.573 -15.48 + MgCO3 8.269e-003 8.269e-003 -2.083 -2.083 0.000 -17.09 + MgOH+ 2.339e-003 2.718e-003 -2.631 -2.566 0.065 (0) +Na 1.909e+000 + Na+ 1.909e+000 7.948e+000 0.281 0.900 0.619 2.81 +S(6) 7.214e-001 + SO4-2 7.214e-001 1.370e-003 -0.142 -2.863 -2.721 31.56 + HSO4- 5.196e-009 5.354e-009 -8.284 -8.271 0.013 42.45 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite 0.00 -4.22 -4.22 CaSO4 + Aragonite -0.19 -8.41 -8.22 CaCO3 + Arcanite -2.33 -4.11 -1.78 K2SO4 + Bischofite -2.15 2.31 4.46 MgCl2:6H2O + Bloedite -0.26 -2.60 -2.35 Na2Mg(SO4)2:4H2O + Brucite -0.66 -11.54 -10.88 Mg(OH)2 + Burkeite -6.60 -7.37 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 + Carnallite -1.98 2.35 4.33 KMgCl3:6H2O + CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. + Dolomite 3.67 -13.42 -17.08 CaMg(CO3)2 + Epsomite -0.19 -2.07 -1.88 MgSO4:7H2O + Gaylussite -5.12 -14.54 -9.42 CaNa2(CO3)2:5H2O + Glaserite -2.89 -6.70 -3.80 NaK3(SO4)2 + Glauberite -0.04 -5.29 -5.25 Na2Ca(SO4)2 + Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + H2O(g) -1.68 -0.18 1.50 H2O + Halite 0.00 1.57 1.57 NaCl + Hexahydrite -0.26 -1.90 -1.63 MgSO4:6H2O + Kainite -1.12 -1.32 -0.19 KMgClSO4:3H2O + Kalicinite -5.00 -15.05 -10.06 KHCO3 + Kieserite -0.88 -1.01 -0.12 MgSO4:H2O + Labile_S -1.03 -6.71 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -0.65 -1.54 -0.89 MgSO4:4H2O + Leonite -1.67 -5.65 -3.98 K2Mg(SO4)2:4H2O + Magnesite 2.82 -5.01 -7.83 MgCO3 + Mirabilite -1.63 -2.84 -1.21 Na2SO4:10H2O + Misenite -58.54 -69.35 -10.81 K8H6(SO4)7 + Nahcolite -2.79 -13.53 -10.74 NaHCO3 + Natron -6.20 -7.02 -0.82 Na2CO3:10H2O + Nesquehonite -0.38 -5.54 -5.17 MgCO3:3H2O + Pentahydrite -0.43 -1.72 -1.28 MgSO4:5H2O + Pirssonite -4.77 -14.01 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.75 -14.94 -5.19 Ca(OH)2 + Schoenite -1.68 -6.01 -4.33 K2Mg(SO4)2:6H2O + Sylvite -0.85 0.05 0.90 KCl + Syngenite -1.06 -8.51 -7.45 K2Ca(SO4)2:H2O + Trona -7.75 -19.13 -11.38 Na3H(CO3)2:2H2O + + +Reaction step 23. + +x Na K Mg Ca Cl S + 1.1633e+002 1.7209e+000 1.7649e-001 3.0651e+000 2.8412e-003 6.2206e+000 7.3674e-001 +Using solution 1. Black Sea water +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 3.000e-002 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite 0.00 -4.22 -4.22 1.713e-003 2.052e-003 3.394e-004 +Bischofite -2.06 2.40 4.46 0.000e+000 0 0.000e+000 +CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 7.772e-007 +Calcite 0.00 -8.41 -8.41 3.334e-004 3.219e-004 -1.151e-005 +Carnallite -1.89 2.44 4.33 0.000e+000 0 0.000e+000 +Epsomite -0.16 -2.04 -1.88 0.000e+000 0 0.000e+000 +Glauberite -0.09 -5.34 -5.25 0.000e+000 0 0.000e+000 +Gypsum -0.01 -4.59 -4.58 5.543e-004 0 -5.543e-004 +Halite 0.00 1.57 1.57 2.370e-001 2.396e-001 2.619e-003 +Hexahydrite -0.22 -1.85 -1.63 0.000e+000 0 0.000e+000 +Kieserite -0.81 -0.94 -0.12 0.000e+000 0 0.000e+000 +Polyhalite 0.00 -13.74 -13.74 1.606e-003 1.721e-003 1.152e-004 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Br 5.120e-002 4.401e-004 + C 1.244e-002 1.069e-004 + Ca 2.841e-003 2.442e-005 + Cl 6.221e+000 5.348e-002 + K 1.765e-001 1.517e-003 + Mg 3.065e+000 2.635e-002 + Na 1.721e+000 1.479e-002 + S 7.367e-001 6.333e-003 + +----------------------------Description of solution---------------------------- + + pH = 7.376 Charge balance + pe = 4.000 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 620182 + Density (g/cm3) = 1.26827 + Volume (L) = 0.00993 + Activity of water = 0.655 + Ionic strength = 1.167e+001 + Mass of water (kg) = 8.597e-003 + Total alkalinity (eq/kg) = 2.611e-002 + Total CO2 (mol/kg) = 1.244e-002 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.250e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.66 + Iterations = 41 + Gamma iterations = 7 + Osmotic coefficient = 1.96085 + Density of water = 0.99706 + Total H = 9.543554e-001 + Total O = 5.028376e-001 + +----------------------------Distribution of species---------------------------- + + MacInnes MacInnes + MacInnes Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 5.262e-006 1.567e-007 -5.279 -6.805 -1.526 9.89 + H+ 1.708e-009 4.211e-008 -8.767 -7.376 1.392 0.00 + H2O 5.551e+001 6.550e-001 1.744 -0.184 0.000 18.07 +Br 5.120e-002 + Br- 5.120e-002 7.185e-002 -1.291 -1.144 0.147 28.00 +C(4) 1.244e-002 + MgCO3 9.875e-003 9.875e-003 -2.005 -2.005 0.000 -17.09 + HCO3- 1.440e-003 7.767e-005 -2.842 -4.110 -1.268 48.57 + CO3-2 1.123e-003 8.445e-008 -2.950 -7.073 -4.124 15.46 + CO2 2.469e-006 1.096e-005 -5.608 -4.960 0.647 30.26 +Ca 2.841e-003 + Ca+2 2.841e-003 4.647e-002 -2.547 -1.333 1.214 -12.14 +Cl 6.221e+000 + Cl- 6.221e+000 4.787e+000 0.794 0.680 -0.114 20.76 +K 1.765e-001 + K+ 1.765e-001 2.284e-001 -0.753 -0.641 0.112 14.58 +Mg 3.065e+000 + Mg+2 3.053e+000 1.380e+002 0.485 2.140 1.655 -15.35 + MgCO3 9.875e-003 9.875e-003 -2.005 -2.005 0.000 -17.09 + MgOH+ 2.675e-003 3.332e-003 -2.573 -2.477 0.095 (0) +Na 1.721e+000 + Na+ 1.721e+000 7.762e+000 0.236 0.890 0.654 2.88 +S(6) 7.367e-001 + SO4-2 7.367e-001 1.282e-003 -0.133 -2.892 -2.759 31.77 + HSO4- 4.725e-009 5.143e-009 -8.326 -8.289 0.037 42.47 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite 0.00 -4.22 -4.22 CaSO4 + Aragonite -0.19 -8.41 -8.22 CaCO3 + Arcanite -2.40 -4.17 -1.78 K2SO4 + Bischofite -2.06 2.40 4.46 MgCl2:6H2O + Bloedite -0.25 -2.60 -2.35 Na2Mg(SO4)2:4H2O + Brucite -0.59 -11.47 -10.88 Mg(OH)2 + Burkeite -6.75 -7.52 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.41 -8.41 CaCO3 + Carnallite -1.89 2.44 4.33 KMgCl3:6H2O + CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. + Dolomite 3.74 -13.34 -17.08 CaMg(CO3)2 + Epsomite -0.16 -2.04 -1.88 MgSO4:7H2O + Gaylussite -5.20 -14.62 -9.42 CaNa2(CO3)2:5H2O + Glaserite -3.01 -6.82 -3.80 NaK3(SO4)2 + Glauberite -0.09 -5.34 -5.25 Na2Ca(SO4)2 + Gypsum -0.01 -4.59 -4.58 CaSO4:2H2O + H2O(g) -1.69 -0.18 1.50 H2O + Halite 0.00 1.57 1.57 NaCl + Hexahydrite -0.22 -1.85 -1.63 MgSO4:6H2O + Kainite -1.07 -1.26 -0.19 KMgClSO4:3H2O + Kalicinite -5.03 -15.09 -10.06 KHCO3 + Kieserite -0.81 -0.94 -0.12 MgSO4:H2O + Labile_S -1.14 -6.82 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -0.60 -1.49 -0.89 MgSO4:4H2O + Leonite -1.68 -5.66 -3.98 K2Mg(SO4)2:4H2O + Magnesite 2.90 -4.93 -7.83 MgCO3 + Mirabilite -1.74 -2.95 -1.21 Na2SO4:10H2O + Misenite -58.82 -69.63 -10.81 K8H6(SO4)7 + Nahcolite -2.82 -13.56 -10.74 NaHCO3 + Natron -6.31 -7.13 -0.82 Na2CO3:10H2O + Nesquehonite -0.32 -5.48 -5.17 MgCO3:3H2O + Pentahydrite -0.39 -1.67 -1.28 MgSO4:5H2O + Pirssonite -4.83 -14.07 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.75 -14.94 -5.19 Ca(OH)2 + Schoenite -1.70 -6.03 -4.33 K2Mg(SO4)2:6H2O + Sylvite -0.86 0.04 0.90 KCl + Syngenite -1.14 -8.58 -7.45 K2Ca(SO4)2:H2O + Trona -7.84 -19.22 -11.38 Na3H(CO3)2:2H2O + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + +------------------------------- +End of Run after 1.377 Seconds. +------------------------------- + diff --git a/phreeqc3-examples/examples_pc/ex18.out b/phreeqc3-examples/examples_pc/ex18.out new file mode 100644 index 00000000..2fefafbd --- /dev/null +++ b/phreeqc3-examples/examples_pc/ex18.out @@ -0,0 +1,560 @@ + Input file: ..\examples\ex18 + Output file: ex18.out +Database file: ..\database\phreeqc.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Example 18.--Inverse modeling of Madison aquifer + SOLUTION 1 Recharge number 3 + units mmol/kgw + temp 9.9 + pe 0. + pH 7.55 + Ca 1.2 + Mg 1.01 + Na 0.02 + K 0.02 + Fe(2) 0.001 + Cl 0.02 + S(6) 0.16 + S(-2) 0 + C(4) 4.30 + isotope 13C -7.0 1.4 + isotope 34S 9.7 0.9 + SOLUTION 2 Mysse + units mmol/kgw + temp 63. + pH 6.61 + pe 0. + redox S(6)/S(-2) + Ca 11.28 + Mg 4.54 + Na 31.89 + K 2.54 + Fe(2) 0.0004 + Cl 17.85 + S(6) 19.86 + S(-2) 0.26 + C(4) 6.87 + isotope 13C -2.3 0.2 + isotope 34S(6) 16.3 1.5 + isotope 34S(-2) -22.1 7 + INVERSE_MODELING 1 + solutions 1 2 + uncertainty 0.05 + range + isotopes + 13C + 34S + balances + Fe(2) 1.0 + ph 0.1 + phases + Dolomite dis 13C 3.0 2 + Calcite pre 13C -1.5 1 + Anhydrite dis 34S 13.5 2 + CH2O dis 13C -25.0 5 + Goethite + Pyrite pre 34S -22. 2 + CaX2 pre + Ca.75Mg.25X2 pre + MgX2 pre + NaX + Halite + Sylvite + PHASES + Sylvite + KCl = K+ + Cl- + log_k 0.0 + CH2O + CH2O + H2O = CO2 + 4H+ + 4e- + log_k 0.0 + EXCHANGE_SPECIES + 0.75Ca+2 + 0.25Mg+2 + 2X- = Ca.75Mg.25X2 + log_k 0.0 + END +----- +TITLE +----- + + Example 18.--Inverse modeling of Madison aquifer + +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. Recharge number 3 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C(4) 4.300e-003 4.300e-003 + Ca 1.200e-003 1.200e-003 + Cl 2.000e-005 2.000e-005 + Fe(2) 1.000e-006 1.000e-006 + K 2.000e-005 2.000e-005 + Mg 1.010e-003 1.010e-003 + Na 2.000e-005 2.000e-005 + S(6) 1.600e-004 1.600e-004 + +----------------------------Description of solution---------------------------- + + pH = 7.550 + pe = 0.000 + Specific Conductance (uS/cm, 9 oC) = 272 + Density (g/cm3) = 0.99999 + Volume (L) = 1.00057 + Activity of water = 1.000 + Ionic strength = 6.547e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 4.016e-003 + Total CO2 (mol/kg) = 4.300e-003 + Temperature (deg C) = 9.90 + Electrical balance (eq) = 1.061e-004 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.24 + Iterations = 8 + Total H = 1.110164e+002 + Total O = 5.551946e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.126e-007 1.034e-007 -6.948 -6.985 -0.037 -4.98 + H+ 3.038e-008 2.818e-008 -7.517 -7.550 -0.033 0.00 + H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.02 +C(4) 4.300e-003 + HCO3- 3.929e-003 3.622e-003 -2.406 -2.441 -0.035 23.01 + CO2 2.970e-004 2.974e-004 -3.527 -3.527 0.001 35.36 + MgHCO3+ 3.098e-005 2.848e-005 -4.509 -4.545 -0.036 4.93 + CaHCO3+ 3.026e-005 2.793e-005 -4.519 -4.554 -0.035 8.96 + CO3-2 5.766e-006 4.167e-006 -5.239 -5.380 -0.141 -6.79 + CaCO3 4.729e-006 4.736e-006 -5.325 -5.325 0.001 -14.66 + MgCO3 2.207e-006 2.210e-006 -5.656 -5.656 0.001 -17.07 + FeHCO3+ 2.086e-007 1.919e-007 -6.681 -6.717 -0.036 (0) + NaHCO3 1.719e-007 1.721e-007 -6.765 -6.764 0.001 19.41 + FeCO3 5.287e-008 5.295e-008 -7.277 -7.276 0.001 (0) + NaCO3- 3.459e-010 3.190e-010 -9.461 -9.496 -0.035 -2.67 +Ca 1.200e-003 + Ca+2 1.152e-003 8.322e-004 -2.939 -3.080 -0.141 -18.31 + CaHCO3+ 3.026e-005 2.793e-005 -4.519 -4.554 -0.035 8.96 + CaSO4 1.288e-005 1.290e-005 -4.890 -4.889 0.001 6.78 + CaCO3 4.729e-006 4.736e-006 -5.325 -5.325 0.001 -14.66 + CaOH+ 5.327e-009 4.900e-009 -8.274 -8.310 -0.036 (0) + CaHSO4+ 2.152e-012 1.980e-012 -11.667 -11.703 -0.036 (0) +Cl 2.000e-005 + Cl- 2.000e-005 1.838e-005 -4.699 -4.736 -0.037 17.40 + FeCl+ 1.461e-011 1.344e-011 -10.835 -10.872 -0.036 (0) +Fe(2) 1.000e-006 + Fe+2 7.296e-007 5.297e-007 -6.137 -6.276 -0.139 -23.19 + FeHCO3+ 2.086e-007 1.919e-007 -6.681 -6.717 -0.036 (0) + FeCO3 5.287e-008 5.295e-008 -7.277 -7.276 0.001 (0) + FeSO4 6.907e-009 6.917e-009 -8.161 -8.160 0.001 (0) + FeOH+ 1.965e-009 1.811e-009 -8.707 -8.742 -0.036 (0) + FeCl+ 1.461e-011 1.344e-011 -10.835 -10.872 -0.036 (0) + Fe(OH)2 1.369e-013 1.371e-013 -12.864 -12.863 0.001 (0) + FeHSO4+ 1.370e-015 1.260e-015 -14.863 -14.900 -0.036 (0) + Fe(OH)3- 1.677e-016 1.545e-016 -15.775 -15.811 -0.036 (0) +H(0) 1.316e-018 + H2 6.579e-019 6.588e-019 -18.182 -18.181 0.001 28.63 +K 2.000e-005 + K+ 1.999e-005 1.837e-005 -4.699 -4.736 -0.037 8.43 + KSO4- 1.042e-008 9.604e-009 -7.982 -8.018 -0.035 (0) +Mg 1.010e-003 + Mg+2 9.661e-004 7.009e-004 -3.015 -3.154 -0.139 -21.10 + MgHCO3+ 3.098e-005 2.848e-005 -4.509 -4.545 -0.036 4.93 + MgSO4 1.070e-005 1.071e-005 -4.971 -4.970 0.001 5.11 + MgCO3 2.207e-006 2.210e-006 -5.656 -5.656 0.001 -17.07 + MgOH+ 2.324e-008 2.147e-008 -7.634 -7.668 -0.034 (0) +Na 2.000e-005 + Na+ 1.982e-005 1.825e-005 -4.703 -4.739 -0.036 -2.33 + NaHCO3 1.719e-007 1.721e-007 -6.765 -6.764 0.001 19.41 + NaSO4- 8.809e-009 8.122e-009 -8.055 -8.090 -0.035 18.16 + NaCO3- 3.459e-010 3.190e-010 -9.461 -9.496 -0.035 -2.67 + NaOH 1.885e-022 1.888e-022 -21.725 -21.724 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -61.151 -61.151 0.001 28.94 +S(6) 1.600e-004 + SO4-2 1.364e-004 9.822e-005 -3.865 -4.008 -0.143 11.51 + CaSO4 1.288e-005 1.290e-005 -4.890 -4.889 0.001 6.78 + MgSO4 1.070e-005 1.071e-005 -4.971 -4.970 0.001 5.11 + KSO4- 1.042e-008 9.604e-009 -7.982 -8.018 -0.035 (0) + NaSO4- 8.809e-009 8.122e-009 -8.055 -8.090 -0.035 18.16 + FeSO4 6.907e-009 6.917e-009 -8.161 -8.160 0.001 (0) + HSO4- 2.151e-010 1.978e-010 -9.667 -9.704 -0.036 38.92 + CaHSO4+ 2.152e-012 1.980e-012 -11.667 -11.703 -0.036 (0) + FeHSO4+ 1.370e-015 1.260e-015 -14.863 -14.900 -0.036 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(283 K, 1 atm) + + Anhydrite -2.97 -7.09 -4.12 CaSO4 + Aragonite -0.21 -8.46 -8.25 CaCO3 + Calcite -0.05 -8.46 -8.41 CaCO3 + CH2O -33.73 -33.73 0.00 CH2O + CO2(g) -2.26 -3.53 -1.27 CO2 + Dolomite -0.27 -16.99 -16.72 CaMg(CO3)2 + Gypsum -2.50 -7.09 -4.59 CaSO4:2H2O + H2(g) -15.13 -18.18 -3.05 H2 + H2O(g) -1.91 -0.00 1.91 H2O + Halite -11.01 -9.47 1.54 NaCl + Melanterite -7.87 -10.28 -2.41 FeSO4:7H2O + O2(g) -58.39 -61.15 -2.76 O2 + Siderite -0.86 -11.66 -10.79 FeCO3 + Sylvite -9.47 -9.47 0.00 KCl + + +Initial solution 2. Mysse + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C(4) 6.870e-003 6.870e-003 + Ca 1.128e-002 1.128e-002 + Cl 1.785e-002 1.785e-002 + Fe(2) 4.000e-007 4.000e-007 + K 2.540e-003 2.540e-003 + Mg 4.540e-003 4.540e-003 + Na 3.189e-002 3.189e-002 + S(-2) 2.600e-004 2.600e-004 + S(6) 1.986e-002 1.986e-002 + +----------------------------Description of solution---------------------------- + + pH = 6.610 + pe = 0.000 + Specific Conductance (uS/cm, 63 oC) = 10081 + Density (g/cm3) = 0.98527 + Volume (L) = 1.02100 + Activity of water = 0.999 + Ionic strength = 7.389e-002 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 5.299e-003 + Total CO2 (mol/kg) = 6.870e-003 + Temperature (deg C) = 63.00 + Electrical balance (eq) = 3.202e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 3.12 + Iterations = 8 + Total H = 1.110179e+002 + Total O = 5.560453e+001 + +---------------------------------Redox couples--------------------------------- + + Redox couple pe Eh (volts) + + S(-2)/S(6) -3.6474 -0.2433 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 5.980e-007 4.607e-007 -6.223 -6.337 -0.113 -3.62 + H+ 2.965e-007 2.455e-007 -6.528 -6.610 -0.082 0.00 + H2O 5.551e+001 9.985e-001 1.744 -0.001 0.000 18.35 +C(4) 6.870e-003 + HCO3- 4.604e-003 3.656e-003 -2.337 -2.437 -0.100 26.24 + CO2 1.740e-003 1.770e-003 -2.759 -2.752 0.007 23.72 + CaHCO3+ 2.384e-004 1.909e-004 -3.623 -3.719 -0.097 10.66 + NaHCO3 2.029e-004 2.064e-004 -3.693 -3.685 0.007 19.41 + MgHCO3+ 6.403e-005 4.976e-005 -4.194 -4.303 -0.109 6.11 + CaCO3 1.595e-005 1.622e-005 -4.797 -4.790 0.007 -14.51 + CO3-2 2.728e-006 1.085e-006 -5.564 -5.965 -0.401 -2.63 + MgCO3 1.581e-006 1.608e-006 -5.801 -5.794 0.007 -17.09 + NaCO3- 1.692e-007 1.343e-007 -6.772 -6.872 -0.100 1.12 + FeHCO3+ 1.149e-008 9.017e-009 -7.940 -8.045 -0.105 (0) + FeCO3 6.311e-010 6.419e-010 -9.200 -9.193 0.007 (0) +Ca 1.128e-002 + Ca+2 7.604e-003 3.039e-003 -2.119 -2.517 -0.398 -17.56 + CaSO4 3.422e-003 3.481e-003 -2.466 -2.458 0.007 8.42 + CaHCO3+ 2.384e-004 1.909e-004 -3.623 -3.719 -0.097 10.66 + CaCO3 1.595e-005 1.622e-005 -4.797 -4.790 0.007 -14.51 + CaHSO4+ 1.419e-008 1.113e-008 -7.848 -7.953 -0.105 (0) + CaOH+ 2.614e-009 2.051e-009 -8.583 -8.688 -0.105 (0) +Cl 1.785e-002 + Cl- 1.785e-002 1.382e-002 -1.748 -1.859 -0.111 18.29 + FeCl+ 5.998e-010 4.707e-010 -9.222 -9.327 -0.105 (0) +Fe(2) 4.000e-007 + Fe(HS)2 2.822e-007 2.871e-007 -6.549 -6.542 0.007 (0) + Fe+2 6.004e-008 2.467e-008 -7.222 -7.608 -0.386 -19.91 + FeSO4 3.995e-008 4.064e-008 -7.398 -7.391 0.007 (0) + FeHCO3+ 1.149e-008 9.017e-009 -7.940 -8.045 -0.105 (0) + Fe(HS)3- 4.552e-009 3.572e-009 -8.342 -8.447 -0.105 (0) + FeCO3 6.311e-010 6.419e-010 -9.200 -9.193 0.007 (0) + FeCl+ 5.998e-010 4.707e-010 -9.222 -9.327 -0.105 (0) + FeOH+ 4.987e-010 3.937e-010 -9.302 -9.405 -0.103 (0) + Fe(OH)2 2.514e-013 2.557e-013 -12.600 -12.592 0.007 (0) + FeHSO4+ 1.151e-013 9.036e-014 -12.939 -13.044 -0.105 (0) + Fe(OH)3- 6.814e-017 5.380e-017 -16.167 -16.269 -0.103 (0) +H(0) 1.182e-009 + H2 5.912e-010 6.013e-010 -9.228 -9.221 0.007 28.58 +K 2.540e-003 + K+ 2.393e-003 1.848e-003 -2.621 -2.733 -0.112 10.02 + KSO4- 1.473e-004 1.170e-004 -3.832 -3.932 -0.100 (0) +Mg 4.540e-003 + MgSO4 2.380e-003 2.421e-003 -2.623 -2.616 0.007 6.77 + Mg+2 2.094e-003 8.664e-004 -2.679 -3.062 -0.383 -22.47 + MgHCO3+ 6.403e-005 4.976e-005 -4.194 -4.303 -0.109 6.11 + MgCO3 1.581e-006 1.608e-006 -5.801 -5.794 0.007 -17.09 + MgOH+ 3.332e-007 2.685e-007 -6.477 -6.571 -0.094 (0) +Na 3.189e-002 + Na+ 3.074e-002 2.426e-002 -1.512 -1.615 -0.103 0.16 + NaSO4- 9.483e-004 7.531e-004 -3.023 -3.123 -0.100 17.89 + NaHCO3 2.029e-004 2.064e-004 -3.693 -3.685 0.007 19.41 + NaCO3- 1.692e-007 1.343e-007 -6.772 -6.872 -0.100 1.12 + NaOH 1.099e-018 1.118e-018 -17.959 -17.952 0.007 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -63.070 -63.062 0.007 32.51 +S(-2) 2.600e-004 + HS- 1.483e-004 1.143e-004 -3.829 -3.942 -0.113 21.39 + H2S 1.111e-004 1.130e-004 -3.954 -3.947 0.007 37.26 + Fe(HS)2 2.822e-007 2.871e-007 -6.549 -6.542 0.007 (0) + Fe(HS)3- 4.552e-009 3.572e-009 -8.342 -8.447 -0.105 (0) + S-2 1.456e-009 5.657e-010 -8.837 -9.247 -0.411 (0) +S(6) 1.986e-002 + SO4-2 1.296e-002 5.003e-003 -1.887 -2.301 -0.413 16.30 + CaSO4 3.422e-003 3.481e-003 -2.466 -2.458 0.007 8.42 + MgSO4 2.380e-003 2.421e-003 -2.623 -2.616 0.007 6.77 + NaSO4- 9.483e-004 7.531e-004 -3.023 -3.123 -0.100 17.89 + KSO4- 1.473e-004 1.170e-004 -3.832 -3.932 -0.100 (0) + HSO4- 3.883e-007 3.047e-007 -6.411 -6.516 -0.105 41.70 + FeSO4 3.995e-008 4.064e-008 -7.398 -7.391 0.007 (0) + CaHSO4+ 1.419e-008 1.113e-008 -7.848 -7.953 -0.105 (0) + FeHSO4+ 1.151e-013 9.036e-014 -12.939 -13.044 -0.105 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(336 K, 1 atm) + + Anhydrite -0.07 -4.82 -4.75 CaSO4 + Aragonite 0.19 -8.48 -8.67 CaCO3 + Calcite 0.31 -8.48 -8.79 CaCO3 + CH2O -14.60 -14.60 0.00 CH2O + CO2(g) -0.97 -2.75 -1.79 CO2 + Dolomite 0.36 -17.51 -17.87 CaMg(CO3)2 + FeS(ppt) -1.02 -4.94 -3.92 FeS + Gypsum -0.15 -4.82 -4.67 CaSO4:2H2O + H2(g) -6.08 -9.22 -3.14 H2 + H2O(g) -0.65 -0.00 0.65 H2O + H2S(g) -2.62 -10.55 -7.94 H2S + Halite -5.07 -3.47 1.59 NaCl + Mackinawite -0.29 -4.94 -4.65 FeS + Melanterite -8.06 -9.91 -1.85 FeSO4:7H2O + O2(g) -59.99 -63.06 -3.07 O2 + Pyrite 7.98 -9.57 -17.54 FeS2 + Siderite -2.48 -13.57 -11.10 FeCO3 + Sulfur -2.12 1.98 4.09 S + Sylvite -4.59 -4.59 0.00 KCl + + +--------------------------------------------- +Beginning of inverse modeling 1 calculations. +--------------------------------------------- + +Using Cl1 standard precision optimization routine. + +Solution 1: Recharge number 3 + + Input Delta Input+Delta + pH 7.550e+000 + 0.000e+000 = 7.550e+000 + Alkalinity 4.016e-003 + 1.061e-004 = 4.122e-003 + C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000 + C(4) 4.300e-003 + 0.000e+000 = 4.300e-003 + Ca 1.200e-003 + 0.000e+000 = 1.200e-003 + Cl 2.000e-005 + 0.000e+000 = 2.000e-005 + Fe(2) 1.000e-006 + 0.000e+000 = 1.000e-006 + Fe(3) 0.000e+000 + 0.000e+000 = 0.000e+000 + H(0) 0.000e+000 + 0.000e+000 = 0.000e+000 + K 2.000e-005 + 0.000e+000 = 2.000e-005 + Mg 1.010e-003 + 0.000e+000 = 1.010e-003 + Na 2.000e-005 + 0.000e+000 = 2.000e-005 + O(0) 0.000e+000 + 0.000e+000 = 0.000e+000 + S(-2) 0.000e+000 + 0.000e+000 = 0.000e+000 + S(6) 1.600e-004 + 0.000e+000 = 1.600e-004 + X 0.000e+000 + 0.000e+000 = 0.000e+000 + 13C(-4) -7 + 0 = -7 + 13C(4) -7 + 0 = -7 + 34S(-2) 9.7 + 0 = 9.7 + 34S(6) 9.7 + 0 = 9.7 + +Solution 2: Mysse + + Input Delta Input+Delta + pH 6.610e+000 + 0.000e+000 = 6.610e+000 + Alkalinity 5.299e-003 + 0.000e+000 = 5.299e-003 + C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000 + C(4) 6.870e-003 + 0.000e+000 = 6.870e-003 + Ca 1.128e-002 + 0.000e+000 = 1.128e-002 + Cl 1.785e-002 + 0.000e+000 = 1.785e-002 + Fe(2) 4.000e-007 + 0.000e+000 = 4.000e-007 + Fe(3) 0.000e+000 + 0.000e+000 = 0.000e+000 + H(0) 1.182e-009 + 0.000e+000 = 1.182e-009 + K 2.540e-003 + 0.000e+000 = 2.540e-003 + Mg 4.540e-003 + 0.000e+000 = 4.540e-003 + Na 3.189e-002 + -1.216e-003 = 3.067e-002 + O(0) 0.000e+000 + 0.000e+000 = 0.000e+000 + S(-2) 2.600e-004 + 0.000e+000 = 2.600e-004 + S(6) 1.986e-002 + 9.930e-004 = 2.085e-002 + X 0.000e+000 + 0.000e+000 = 0.000e+000 + 13C(-4) -2.3 + 0 = -2.3 + 13C(4) -2.3 + 0 = -2.3 + 34S(-2) -22.1 + 0 = -22.1 + 34S(6) 16.3 + 0 = 16.3 + +Isotopic composition of phases: + 13C Dolomite 3 + 0 = 3 + 13C Calcite -1.5 + 0 = -1.5 + 34S Anhydrite 13.5 + -0.704733 = 12.7953 + 13C CH2O -25 + 3.85425 = -21.1457 + 34S Pyrite -22 + 2 = -20 + +Solution fractions: Minimum Maximum + Solution 1 1.000e+000 9.999e-001 1.000e+000 + Solution 2 1.000e+000 1.000e+000 1.000e+000 + +Phase mole transfers: Minimum Maximum + Dolomite 1.120e-002 1.022e-002 1.195e-002 CaMg(CO3)2 + Calcite -2.404e-002 -2.597e-002 -2.111e-002 CaCO3 + Anhydrite 2.292e-002 2.036e-002 2.377e-002 CaSO4 + CH2O 4.208e-003 2.467e-003 5.795e-003 CH2O + Goethite 9.829e-004 5.106e-004 1.414e-003 FeOOH + Pyrite -9.835e-004 -1.413e-003 -5.123e-004 FeS2 + MgX2 -7.672e-003 -8.598e-003 -6.972e-003 MgX2 + NaX 1.534e-002 1.394e-002 1.720e-002 NaX + Halite 1.531e-002 1.429e-002 1.633e-002 NaCl + Sylvite 2.520e-003 2.392e-003 2.648e-003 KCl + +Redox mole transfers: + Fe(3) 9.829e-004 + H(0) -1.182e-009 + S(-2) -2.227e-003 + +Sum of residuals (epsilons in documentation): 2.303e+000 +Sum of delta/uncertainty limit: 4.414e+000 +Maximum fractional error in element concentration: 5.000e-002 + +Model contains minimum number of phases. +=============================================================================== + + +Solution 1: Recharge number 3 + + Input Delta Input+Delta + pH 7.550e+000 + 0.000e+000 = 7.550e+000 + Alkalinity 4.016e-003 + 1.061e-004 = 4.122e-003 + C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000 + C(4) 4.300e-003 + 0.000e+000 = 4.300e-003 + Ca 1.200e-003 + 0.000e+000 = 1.200e-003 + Cl 2.000e-005 + 0.000e+000 = 2.000e-005 + Fe(2) 1.000e-006 + 0.000e+000 = 1.000e-006 + Fe(3) 0.000e+000 + 0.000e+000 = 0.000e+000 + H(0) 0.000e+000 + 0.000e+000 = 0.000e+000 + K 2.000e-005 + 0.000e+000 = 2.000e-005 + Mg 1.010e-003 + 0.000e+000 = 1.010e-003 + Na 2.000e-005 + 0.000e+000 = 2.000e-005 + O(0) 0.000e+000 + 0.000e+000 = 0.000e+000 + S(-2) 0.000e+000 + 0.000e+000 = 0.000e+000 + S(6) 1.600e-004 + 0.000e+000 = 1.600e-004 + X 0.000e+000 + 0.000e+000 = 0.000e+000 + 13C(-4) -7 + 0 = -7 + 13C(4) -7 + 0 = -7 + 34S(-2) 9.7 + 0 = 9.7 + 34S(6) 9.7 + 0 = 9.7 + +Solution 2: Mysse + + Input Delta Input+Delta + pH 6.610e+000 + 0.000e+000 = 6.610e+000 + Alkalinity 5.299e-003 + 0.000e+000 = 5.299e-003 + C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000 + C(4) 6.870e-003 + -3.353e-004 = 6.535e-003 + Ca 1.128e-002 + 0.000e+000 = 1.128e-002 + Cl 1.785e-002 + 0.000e+000 = 1.785e-002 + Fe(2) 4.000e-007 + 0.000e+000 = 4.000e-007 + Fe(3) 0.000e+000 + 0.000e+000 = 0.000e+000 + H(0) 1.182e-009 + 0.000e+000 = 1.182e-009 + K 2.540e-003 + 0.000e+000 = 2.540e-003 + Mg 4.540e-003 + 0.000e+000 = 4.540e-003 + Na 3.189e-002 + -1.216e-003 = 3.067e-002 + O(0) 0.000e+000 + 0.000e+000 = 0.000e+000 + S(-2) 2.600e-004 + 0.000e+000 = 2.600e-004 + S(6) 1.986e-002 + 9.930e-004 = 2.085e-002 + X 0.000e+000 + 0.000e+000 = 0.000e+000 + 13C(-4) -2.3 + 0 = -2.3 + 13C(4) -2.3 + 0 = -2.3 + 34S(-2) -22.1 + 0 = -22.1 + 34S(6) 16.3 + 0 = 16.3 + +Isotopic composition of phases: + 13C Dolomite 3 + 2 = 5 + 13C Calcite -1.5 + -1 = -2.5 + 34S Anhydrite 13.5 + -0.147137 = 13.3529 + 13C CH2O -25 + 5 = -20 + 34S Pyrite -22 + 2 = -20 + +Solution fractions: Minimum Maximum + Solution 1 1.000e+000 1.000e+000 1.000e+000 + Solution 2 1.000e+000 1.000e+000 1.000e+000 + +Phase mole transfers: Minimum Maximum + Dolomite 5.448e-003 4.995e-003 5.843e-003 CaMg(CO3)2 + Calcite -1.215e-002 -1.336e-002 -1.065e-002 CaCO3 + Anhydrite 2.254e-002 2.036e-002 2.298e-002 CaSO4 + CH2O 3.489e-003 2.467e-003 4.303e-003 CH2O + Goethite 7.913e-004 5.106e-004 1.016e-003 FeOOH + Pyrite -7.919e-004 -1.016e-003 -5.123e-004 FeS2 + Ca.75Mg.25X2 -7.672e-003 -8.598e-003 -6.972e-003 Ca.75Mg.25X2 + NaX 1.534e-002 1.394e-002 1.720e-002 NaX + Halite 1.531e-002 1.429e-002 1.633e-002 NaCl + Sylvite 2.520e-003 2.392e-003 2.648e-003 KCl + +Redox mole transfers: + Fe(3) 7.913e-004 + H(0) -1.182e-009 + S(-2) -1.844e-003 + +Sum of residuals (epsilons in documentation): 3.290e+000 +Sum of delta/uncertainty limit: 7.340e+000 +Maximum fractional error in element concentration: 5.000e-002 + +Model contains minimum number of phases. +=============================================================================== + + +Summary of inverse modeling: + + Number of models found: 2 + Number of minimal models found: 2 + Number of infeasible sets of phases saved: 28 + Number of calls to cl1: 80 +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + +------------------------------- +End of Run after 0.657 Seconds. +------------------------------- + diff --git a/phreeqc3-examples/examples_pc/ex19.out b/phreeqc3-examples/examples_pc/ex19.out new file mode 100644 index 00000000..f323b4c2 --- /dev/null +++ b/phreeqc3-examples/examples_pc/ex19.out @@ -0,0 +1,74 @@ + Input file: ..\examples\ex19 + Output file: ex19.out +Database file: ..\database\phreeqc.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Example 19.--Linear, Freundlich and Langmuir isotherms for + Cd sorption on loamy sand. Calculates Example 7.1 + from Appelo and Postma, 2005. Data from Christensen, 1984. + SURFACE_MASTER_SPECIES + Linear Linear + Freundlich Freundlich + Langmuir Langmuir + SURFACE_SPECIES + Linear = Linear + Linear + Cd+2 = LinearCd+2 + log_k -100.7 # log10(0.2) - 100 + mole_balance LinearCdCl2 + Freundlich = Freundlich + Freundlich + 0.722 Cd+2 = FreundlichCd+2 + log_k -102.61 # log10(0.421) + (0.722 - 1) * log10(112.4e6) - 100 + no_check + mole_balance FreundlichCdCl2 + Langmuir = Langmuir + Langmuir + Cd+2 = LangmuirCd+2 + log_k 6.56 # log10(112.4 / 30.9e-6) + mole_balance LangmuirCdCl2 + SURFACE 1 + Linear 1e100 1 1 + Freundlich 1e100 1 1 + Langmuir 8.45e-8 1 1 # 9.5 / 112.4e6 + no_edl + SOLUTION 1 + pH 6 + Ca 1 + Cl 2 + REACTION 1 + CdCl2 1 + 0.7e-6 in 20 + USER_GRAPH Example 19 + -headings Linear Freundlich Langmuir + -chart_title "Sorption Isotherms" + -axis_titles "Dissolved Cd, in micrograms per kilogram water" "Sorbed Cd, in micrograms per gram soil" + -plot_tsv_file ex19_meas.tsv + -axis_scale x_axis 0 40 + -axis_scale y_axis 0 6 + -initial_solutions true + -start + 10 x = act("Cd+2") * 112.4e6 + 20 PLOT_XY x, mol("LinearCd+2")*112e6, color = Green, symbol = None, line_width = 2 + 30 PLOT_XY x, mol("FreundlichCd+2")*112e6, color = Blue, symbol = None, line_width = 2 + 40 PLOT_XY x, mol("LangmuirCd+2")*112e6, color = Orange, symbol = None, line_width = 2 + -end + PRINT + reset false +------------------------------- +End of Run after 0.691 Seconds. +------------------------------- + diff --git a/phreeqc3-examples/examples_pc/ex19b.out b/phreeqc3-examples/examples_pc/ex19b.out new file mode 100644 index 00000000..f6ebae38 --- /dev/null +++ b/phreeqc3-examples/examples_pc/ex19b.out @@ -0,0 +1,172 @@ + Input file: ..\examples\ex19b + Output file: ex19b.out +Database file: ..\database\phreeqc.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Example 19B.--Cd sorption on X, Hfo and OC in loamy soil + PRINT + reset false + + ug Cd/L = 1.1240e-001 ug Cd/g = 0 Kd (L/kg) = 0 ug Cd/g in DL = 0 +Excess meq Ca in DL = 0 +Excess meq Cl in DL = 0 +Surface charge = 0 +Total Ca in/on organic matter = 0 CEC on OM = Zero divide in BASIC line + 70 print 'Total Ca in/on organic matter =', H_Ca, ' CEC on OM =' H_Ca*200/TOT("X"), '%.'. +Value set to zero. + 0 %. + + ug Cd/L = 1.1240e-001 ug Cd/g = 0 Kd (L/kg) = 0 ug Cd/g in DL = 0 +Excess meq Ca in DL = 0 +Excess meq Cl in DL = 0 +Surface charge = 0 +Total Ca in/on organic matter = 0 CEC on OM = 0 %. + + ug Cd/L = 1.1240e-001 ug Cd/g = 2.0660e-001 Kd (L/kg) = 1.8381e+003 ug Cd/g in DL = 8.5947e-004 +Excess meq Ca in DL = 1.3249e-005 +Excess meq Cl in DL = -1.8095e-006 +Surface charge = -1.5062e-005 +Total Ca in/on organic matter = 1.2741e-006 CEC on OM = Zero divide in BASIC line + 70 print 'Total Ca in/on organic matter =', H_Ca, ' CEC on OM =' H_Ca*200/TOT("X"), '%.'. +Value set to zero. + 0 %. + + ug Cd/L = 4.1724e+000 ug Cd/g = 7.2867e+000 Kd (L/kg) = 1.7464e+003 ug Cd/g in DL = 3.1870e-002 +Excess meq Ca in DL = 1.3232e-005 +Excess meq Cl in DL = -1.8088e-006 +Surface charge = -1.5045e-005 +Total Ca in/on organic matter = 1.2674e-006 CEC on OM = 4.5507e+000 %. + + ug Cd/L = 8.4928e+000 ug Cd/g = 1.4100e+001 Kd (L/kg) = 1.6602e+003 ug Cd/g in DL = 6.4803e-002 +Excess meq Ca in DL = 1.3215e-005 +Excess meq Cl in DL = -1.8082e-006 +Surface charge = -1.5028e-005 +Total Ca in/on organic matter = 1.2609e-006 CEC on OM = 4.5274e+000 %. + + ug Cd/L = 1.3073e+001 ug Cd/g = 2.0647e+001 Kd (L/kg) = 1.5794e+003 ug Cd/g in DL = 9.9645e-002 +Excess meq Ca in DL = 1.3197e-005 +Excess meq Cl in DL = -1.8076e-006 +Surface charge = -1.5010e-005 +Total Ca in/on organic matter = 1.2547e-006 CEC on OM = 4.5051e+000 %. + + ug Cd/L = 1.7910e+001 ug Cd/g = 2.6932e+001 Kd (L/kg) = 1.5037e+003 ug Cd/g in DL = 1.3636e-001 +Excess meq Ca in DL = 1.3180e-005 +Excess meq Cl in DL = -1.8069e-006 +Surface charge = -1.4992e-005 +Total Ca in/on organic matter = 1.2487e-006 CEC on OM = 4.4837e+000 %. + + ug Cd/L = 2.2997e+001 ug Cd/g = 3.2959e+001 Kd (L/kg) = 1.4332e+003 ug Cd/g in DL = 1.7490e-001 +Excess meq Ca in DL = 1.3162e-005 +Excess meq Cl in DL = -1.8063e-006 +Surface charge = -1.4974e-005 +Total Ca in/on organic matter = 1.2430e-006 CEC on OM = 4.4632e+000 %. + + ug Cd/L = 2.8328e+001 ug Cd/g = 3.8738e+001 Kd (L/kg) = 1.3675e+003 ug Cd/g in DL = 2.1520e-001 +Excess meq Ca in DL = 1.3144e-005 +Excess meq Cl in DL = -1.8056e-006 +Surface charge = -1.4956e-005 +Total Ca in/on organic matter = 1.2376e-006 CEC on OM = 4.4437e+000 %. + + ug Cd/L = 3.3892e+001 ug Cd/g = 4.4277e+001 Kd (L/kg) = 1.3064e+003 ug Cd/g in DL = 2.5719e-001 +Excess meq Ca in DL = 1.3125e-005 +Excess meq Cl in DL = -1.8049e-006 +Surface charge = -1.4938e-005 +Total Ca in/on organic matter = 1.2324e-006 CEC on OM = 4.4250e+000 %. + + ug Cd/L = 3.9679e+001 ug Cd/g = 4.9588e+001 Kd (L/kg) = 1.2497e+003 ug Cd/g in DL = 3.0076e-001 +Excess meq Ca in DL = 1.3107e-005 +Excess meq Cl in DL = -1.8042e-006 +Surface charge = -1.4919e-005 +Total Ca in/on organic matter = 1.2274e-006 CEC on OM = 4.4071e+000 %. + + ug Cd/L = 4.5678e+001 ug Cd/g = 5.4682e+001 Kd (L/kg) = 1.1971e+003 ug Cd/g in DL = 3.4584e-001 +Excess meq Ca in DL = 1.3089e-005 +Excess meq Cl in DL = -1.8036e-006 +Surface charge = -1.4901e-005 +Total Ca in/on organic matter = 1.2226e-006 CEC on OM = 4.3899e+000 %. + + ug Cd/L = 5.1877e+001 ug Cd/g = 5.9571e+001 Kd (L/kg) = 1.1483e+003 ug Cd/g in DL = 3.9233e-001 +Excess meq Ca in DL = 1.3070e-005 +Excess meq Cl in DL = -1.8029e-006 +Surface charge = -1.4882e-005 +Total Ca in/on organic matter = 1.2180e-006 CEC on OM = 4.3736e+000 %. + + ug Cd/L = 5.8264e+001 ug Cd/g = 6.4268e+001 Kd (L/kg) = 1.1031e+003 ug Cd/g in DL = 4.4013e-001 +Excess meq Ca in DL = 1.3052e-005 +Excess meq Cl in DL = -1.8022e-006 +Surface charge = -1.4864e-005 +Total Ca in/on organic matter = 1.2137e-006 CEC on OM = 4.3578e+000 %. + + ug Cd/L = 6.4826e+001 ug Cd/g = 6.8784e+001 Kd (L/kg) = 1.0611e+003 ug Cd/g in DL = 4.8915e-001 +Excess meq Ca in DL = 1.3033e-005 +Excess meq Cl in DL = -1.8015e-006 +Surface charge = -1.4845e-005 +Total Ca in/on organic matter = 1.2095e-006 CEC on OM = 4.3428e+000 %. + + ug Cd/L = 7.1553e+001 ug Cd/g = 7.3133e+001 Kd (L/kg) = 1.0221e+003 ug Cd/g in DL = 5.3930e-001 +Excess meq Ca in DL = 1.3015e-005 +Excess meq Cl in DL = -1.8008e-006 +Surface charge = -1.4827e-005 +Total Ca in/on organic matter = 1.2054e-006 CEC on OM = 4.3283e+000 %. + + ug Cd/L = 7.8434e+001 ug Cd/g = 7.7323e+001 Kd (L/kg) = 9.8584e+002 ug Cd/g in DL = 5.9050e-001 +Excess meq Ca in DL = 1.2996e-005 +Excess meq Cl in DL = -1.8001e-006 +Surface charge = -1.4809e-005 +Total Ca in/on organic matter = 1.2016e-006 CEC on OM = 4.3144e+000 %. + + ug Cd/L = 8.5458e+001 ug Cd/g = 8.1368e+001 Kd (L/kg) = 9.5214e+002 ug Cd/g in DL = 6.4265e-001 +Excess meq Ca in DL = 1.2978e-005 +Excess meq Cl in DL = -1.7994e-006 +Surface charge = -1.4790e-005 +Total Ca in/on organic matter = 1.1978e-006 CEC on OM = 4.3010e+000 %. + + ug Cd/L = 9.2615e+001 ug Cd/g = 8.5276e+001 Kd (L/kg) = 9.2076e+002 ug Cd/g in DL = 6.9570e-001 +Excess meq Ca in DL = 1.2960e-005 +Excess meq Cl in DL = -1.7987e-006 +Surface charge = -1.4772e-005 +Total Ca in/on organic matter = 1.1942e-006 CEC on OM = 4.2881e+000 %. + + ug Cd/L = 9.9896e+001 ug Cd/g = 8.9056e+001 Kd (L/kg) = 8.9149e+002 ug Cd/g in DL = 7.4956e-001 +Excess meq Ca in DL = 1.2942e-005 +Excess meq Cl in DL = -1.7981e-006 +Surface charge = -1.4754e-005 +Total Ca in/on organic matter = 1.1908e-006 CEC on OM = 4.2756e+000 %. + + ug Cd/L = 1.0729e+002 ug Cd/g = 9.2718e+001 Kd (L/kg) = 8.6416e+002 ug Cd/g in DL = 8.0418e-001 +Excess meq Ca in DL = 1.2924e-005 +Excess meq Cl in DL = -1.7974e-006 +Surface charge = -1.4736e-005 +Total Ca in/on organic matter = 1.1874e-006 CEC on OM = 4.2636e+000 %. + + ug Cd/L = 1.1480e+002 ug Cd/g = 9.6270e+001 Kd (L/kg) = 8.3860e+002 ug Cd/g in DL = 8.5949e-001 +Excess meq Ca in DL = 1.2906e-005 +Excess meq Cl in DL = -1.7967e-006 +Surface charge = -1.4719e-005 +Total Ca in/on organic matter = 1.1842e-006 CEC on OM = 4.2519e+000 %. + + ug Cd/L = 1.2240e+002 ug Cd/g = 9.9718e+001 Kd (L/kg) = 8.1466e+002 ug Cd/g in DL = 9.1543e-001 +Excess meq Ca in DL = 1.2888e-005 +Excess meq Cl in DL = -1.7960e-006 +Surface charge = -1.4701e-005 +Total Ca in/on organic matter = 1.1810e-006 CEC on OM = 4.2406e+000 %. +------------------------------- +End of Run after 0.876 Seconds. +------------------------------- + diff --git a/phreeqc3-examples/examples_pc/ex2.out b/phreeqc3-examples/examples_pc/ex2.out new file mode 100644 index 00000000..c017b2c9 --- /dev/null +++ b/phreeqc3-examples/examples_pc/ex2.out @@ -0,0 +1,4255 @@ + Input file: ..\examples\ex2 + Output file: ex2.out +Database file: ..\database\phreeqc.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Example 2.--Temperature dependence of solubility + of gypsum and anhydrite + SOLUTION 1 Pure water + pH 7.0 + temp 25.0 + EQUILIBRIUM_PHASES 1 + Gypsum 0.0 1.0 + Anhydrite 0.0 1.0 + REACTION_TEMPERATURE 1 + 25.0 75.0 in 51 steps + SELECTED_OUTPUT + file ex2.sel + temperature + si anhydrite gypsum + USER_GRAPH 1 Example 2 + -headings Temperature Gypsum Anhydrite + -chart_title "Gypsum-Anhydrite Stability" + -axis_scale x_axis 25 75 5 0 + -axis_scale y_axis auto 0.05 0.1 + -axis_titles "Temperature, in degrees celsius" "Saturation index" + -initial_solutions false + -start + 10 graph_x TC + 20 graph_y SI("Gypsum") SI("Anhydrite") + -end + END +----- +TITLE +----- + + Example 2.--Temperature dependence of solubility + of gypsum and anhydrite + +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. Pure water + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Pure water + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (uS/cm, 25 oC) = 0 + Density (g/cm3) = 0.99704 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength = 1.007e-007 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.217e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -1.217e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60 + Iterations = 0 + Total H = 1.110124e+002 + Total O = 5.550622e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.013e-007 1.012e-007 -6.995 -6.995 -0.000 -4.14 + H+ 1.001e-007 1.000e-007 -7.000 -7.000 -0.000 0.00 + H2O 5.551e+001 1.000e+000 1.744 0.000 0.000 18.07 +H(0) 1.416e-025 + H2 7.079e-026 7.079e-026 -25.150 -25.150 0.000 28.61 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -42.080 -42.080 0.000 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + H2(g) -22.05 -25.15 -3.10 H2 + H2O(g) -1.50 0.00 1.50 H2O + O2(g) -39.19 -42.08 -2.89 O2 + + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.30 -4.58 -4.28 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.58 -4.58 1.000e+000 1.985e+000 9.855e-001 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.508e-002 1.455e-002 + S 1.508e-002 1.455e-002 + +----------------------------Description of solution---------------------------- + + pH = 7.066 Charge balance + pe = 10.745 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 2161 + Density (g/cm3) = 0.99909 + Volume (L) = 0.96829 + Activity of water = 1.000 + Ionic strength = 4.183e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.261e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -1.217e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 19 + Total H = 1.070706e+002 + Total O = 5.359351e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.431e-007 1.178e-007 -6.844 -6.929 -0.084 -3.90 + H+ 9.974e-008 8.587e-008 -7.001 -7.066 -0.065 0.00 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.07 +Ca 1.508e-002 + Ca+2 1.046e-002 5.176e-003 -1.981 -2.286 -0.305 -17.66 + CaSO4 4.627e-003 4.672e-003 -2.335 -2.331 0.004 7.50 + CaOH+ 1.203e-008 1.000e-008 -7.920 -8.000 -0.080 (0) + CaHSO4+ 3.172e-009 2.637e-009 -8.499 -8.579 -0.080 (0) +H(0) 3.354e-039 + H2 1.677e-039 1.693e-039 -38.776 -38.771 0.004 28.61 +O(0) 2.878e-015 + O2 1.439e-015 1.453e-015 -14.842 -14.838 0.004 30.40 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -118.111 -118.195 -0.084 20.77 + H2S 0.000e+000 0.000e+000 -118.324 -118.320 0.004 37.16 + S-2 0.000e+000 0.000e+000 -123.735 -124.047 -0.312 (0) +S(6) 1.508e-002 + SO4-2 1.046e-002 5.075e-003 -1.981 -2.295 -0.314 14.66 + CaSO4 4.627e-003 4.672e-003 -2.335 -2.331 0.004 7.50 + HSO4- 5.096e-008 4.237e-008 -7.293 -7.373 -0.080 40.44 + CaHSO4+ 3.172e-009 2.637e-009 -8.499 -8.579 -0.080 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite -0.30 -4.58 -4.28 CaSO4 + Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + H2(g) -35.67 -38.77 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + H2S(g) -117.27 -125.26 -7.99 H2S + O2(g) -11.95 -14.84 -2.89 O2 + Sulfur -87.58 -82.70 4.88 S + + +Reaction step 2. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.29 -4.58 -4.29 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.58 -4.58 1.000e+000 1.985e+000 9.854e-001 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.513e-002 1.459e-002 + S 1.513e-002 1.459e-002 + +----------------------------Description of solution---------------------------- + + pH = 7.052 Charge balance + pe = 10.676 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 26 oC) = 2212 + Density (g/cm3) = 0.99883 + Volume (L) = 0.96855 + Activity of water = 1.000 + Ionic strength = 4.188e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.261e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 26.00 + Electrical balance (eq) = -1.217e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 19 + Total H = 1.070708e+002 + Total O = 5.359376e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.497e-007 1.232e-007 -6.825 -6.910 -0.085 -3.86 + H+ 1.030e-007 8.862e-008 -6.987 -7.052 -0.065 0.00 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.07 +Ca 1.513e-002 + Ca+2 1.047e-002 5.174e-003 -1.980 -2.286 -0.306 -17.65 + CaSO4 4.658e-003 4.703e-003 -2.332 -2.328 0.004 7.54 + CaOH+ 1.166e-008 9.686e-009 -7.933 -8.014 -0.080 (0) + CaHSO4+ 3.344e-009 2.779e-009 -8.476 -8.556 -0.080 (0) +H(0) 4.855e-039 + H2 2.428e-039 2.451e-039 -38.615 -38.611 0.004 28.60 +O(0) 2.880e-015 + O2 1.440e-015 1.454e-015 -14.842 -14.837 0.004 30.48 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -117.585 -117.669 -0.085 20.81 + H2S 0.000e+000 0.000e+000 -117.797 -117.793 0.004 37.17 + S-2 0.000e+000 0.000e+000 -123.192 -123.505 -0.313 (0) +S(6) 1.513e-002 + SO4-2 1.047e-002 5.073e-003 -1.980 -2.295 -0.315 14.78 + CaSO4 4.658e-003 4.703e-003 -2.332 -2.328 0.004 7.54 + HSO4- 5.376e-008 4.468e-008 -7.270 -7.350 -0.080 40.50 + CaHSO4+ 3.344e-009 2.779e-009 -8.476 -8.556 -0.080 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(299 K, 1 atm) + + Anhydrite -0.29 -4.58 -4.29 CaSO4 + Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + H2(g) -35.51 -38.61 -3.10 H2 + H2O(g) -1.48 -0.00 1.48 H2O + H2S(g) -116.73 -124.72 -7.99 H2S + O2(g) -11.94 -14.84 -2.90 O2 + Sulfur -87.20 -82.34 4.86 S + + +Reaction step 3. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.28 -4.58 -4.30 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.58 -4.58 1.000e+000 1.985e+000 9.854e-001 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.517e-002 1.463e-002 + S 1.517e-002 1.463e-002 + +----------------------------Description of solution---------------------------- + + pH = 7.039 Charge balance + pe = 10.607 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 27 oC) = 2262 + Density (g/cm3) = 0.99856 + Volume (L) = 0.96882 + Activity of water = 1.000 + Ionic strength = 4.191e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.261e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 27.00 + Electrical balance (eq) = -1.217e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 17 + Total H = 1.070709e+002 + Total O = 5.359398e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.564e-007 1.287e-007 -6.806 -6.890 -0.085 -3.83 + H+ 1.063e-007 9.143e-008 -6.974 -7.039 -0.065 0.00 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.08 +Ca 1.517e-002 + Ca+2 1.048e-002 5.172e-003 -1.980 -2.286 -0.307 -17.64 + CaSO4 4.688e-003 4.733e-003 -2.329 -2.325 0.004 7.57 + CaOH+ 1.130e-008 9.384e-009 -7.947 -8.028 -0.081 (0) + CaHSO4+ 3.525e-009 2.929e-009 -8.453 -8.533 -0.081 (0) +H(0) 7.015e-039 + H2 3.507e-039 3.541e-039 -38.455 -38.451 0.004 28.60 +O(0) 2.879e-015 + O2 1.439e-015 1.453e-015 -14.842 -14.838 0.004 30.55 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -117.061 -117.146 -0.085 20.85 + H2S 0.000e+000 0.000e+000 -117.273 -117.269 0.004 37.17 + S-2 0.000e+000 0.000e+000 -122.652 -122.966 -0.314 (0) +S(6) 1.517e-002 + SO4-2 1.048e-002 5.070e-003 -1.980 -2.295 -0.315 14.90 + CaSO4 4.688e-003 4.733e-003 -2.329 -2.325 0.004 7.57 + HSO4- 5.670e-008 4.710e-008 -7.246 -7.327 -0.081 40.57 + CaHSO4+ 3.525e-009 2.929e-009 -8.453 -8.533 -0.081 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(300 K, 1 atm) + + Anhydrite -0.28 -4.58 -4.30 CaSO4 + Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + H2(g) -35.35 -38.45 -3.11 H2 + H2O(g) -1.45 -0.00 1.45 H2O + H2S(g) -116.20 -124.18 -7.99 H2S + O2(g) -11.93 -14.84 -2.91 O2 + Sulfur -86.81 -81.98 4.84 S + + +Reaction step 4. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.27 -4.58 -4.31 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.58 -4.58 1.000e+000 1.985e+000 9.853e-001 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.520e-002 1.466e-002 + S 1.520e-002 1.466e-002 + +----------------------------Description of solution---------------------------- + + pH = 7.025 Charge balance + pe = 10.540 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 28 oC) = 2313 + Density (g/cm3) = 0.99828 + Volume (L) = 0.96909 + Activity of water = 1.000 + Ionic strength = 4.194e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.261e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 28.00 + Electrical balance (eq) = -1.217e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 17 + Total H = 1.070711e+002 + Total O = 5.359419e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.634e-007 1.344e-007 -6.787 -6.872 -0.085 -3.79 + H+ 1.096e-007 9.431e-008 -6.960 -7.025 -0.065 0.00 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.08 +Ca 1.520e-002 + Ca+2 1.049e-002 5.168e-003 -1.979 -2.287 -0.307 -17.62 + CaSO4 4.716e-003 4.762e-003 -2.326 -2.322 0.004 7.61 + CaOH+ 1.095e-008 9.091e-009 -7.961 -8.041 -0.081 (0) + CaHSO4+ 3.715e-009 3.085e-009 -8.430 -8.511 -0.081 (0) +H(0) 1.008e-038 + H2 5.039e-039 5.088e-039 -38.298 -38.293 0.004 28.60 +O(0) 2.897e-015 + O2 1.449e-015 1.463e-015 -14.839 -14.835 0.004 30.63 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -116.547 -116.632 -0.085 20.89 + H2S 0.000e+000 0.000e+000 -116.758 -116.753 0.004 37.18 + S-2 0.000e+000 0.000e+000 -122.122 -122.436 -0.314 (0) +S(6) 1.520e-002 + SO4-2 1.049e-002 5.067e-003 -1.979 -2.295 -0.316 15.00 + CaSO4 4.716e-003 4.762e-003 -2.326 -2.322 0.004 7.61 + HSO4- 5.978e-008 4.964e-008 -7.223 -7.304 -0.081 40.63 + CaHSO4+ 3.715e-009 3.085e-009 -8.430 -8.511 -0.081 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(301 K, 1 atm) + + Anhydrite -0.27 -4.58 -4.31 CaSO4 + Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + H2(g) -35.19 -38.29 -3.11 H2 + H2O(g) -1.43 -0.00 1.43 H2O + H2S(g) -115.67 -123.66 -7.99 H2S + O2(g) -11.92 -14.83 -2.91 O2 + Sulfur -86.44 -81.62 4.81 S + + +Reaction step 5. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.26 -4.58 -4.32 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.58 -4.58 1.000e+000 1.985e+000 9.853e-001 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.524e-002 1.469e-002 + S 1.524e-002 1.469e-002 + +----------------------------Description of solution---------------------------- + + pH = 7.012 Charge balance + pe = 10.471 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 29 oC) = 2364 + Density (g/cm3) = 0.99800 + Volume (L) = 0.96938 + Activity of water = 1.000 + Ionic strength = 4.197e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.261e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 29.00 + Electrical balance (eq) = -1.217e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 22 + Total H = 1.070712e+002 + Total O = 5.359438e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.707e-007 1.403e-007 -6.768 -6.853 -0.085 -3.76 + H+ 1.131e-007 9.725e-008 -6.947 -7.012 -0.065 0.00 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.09 +Ca 1.524e-002 + Ca+2 1.049e-002 5.164e-003 -1.979 -2.287 -0.308 -17.61 + CaSO4 4.744e-003 4.790e-003 -2.324 -2.320 0.004 7.64 + CaOH+ 1.061e-008 8.809e-009 -7.974 -8.055 -0.081 (0) + CaHSO4+ 3.913e-009 3.248e-009 -8.408 -8.488 -0.081 (0) +H(0) 1.457e-038 + H2 7.284e-039 7.355e-039 -38.138 -38.133 0.004 28.60 +O(0) 2.865e-015 + O2 1.433e-015 1.446e-015 -14.844 -14.840 0.004 30.70 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -116.021 -116.106 -0.085 20.93 + H2S 0.000e+000 0.000e+000 -116.231 -116.227 0.004 37.18 + S-2 0.000e+000 0.000e+000 -121.580 -121.894 -0.315 (0) +S(6) 1.524e-002 + SO4-2 1.049e-002 5.063e-003 -1.979 -2.296 -0.316 15.11 + CaSO4 4.744e-003 4.790e-003 -2.324 -2.320 0.004 7.64 + HSO4- 6.302e-008 5.231e-008 -7.201 -7.281 -0.081 40.69 + CaHSO4+ 3.913e-009 3.248e-009 -8.408 -8.488 -0.081 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(302 K, 1 atm) + + Anhydrite -0.26 -4.58 -4.32 CaSO4 + Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + H2(g) -35.02 -38.13 -3.11 H2 + H2O(g) -1.40 -0.00 1.40 H2O + H2S(g) -115.13 -123.12 -7.98 H2S + O2(g) -11.92 -14.84 -2.92 O2 + Sulfur -86.05 -81.26 4.79 S + + +Reaction step 6. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.25 -4.58 -4.33 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.58 -4.58 1.000e+000 1.985e+000 9.853e-001 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.527e-002 1.472e-002 + S 1.527e-002 1.472e-002 + +----------------------------Description of solution---------------------------- + + pH = 6.999 Charge balance + pe = 10.404 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 30 oC) = 2415 + Density (g/cm3) = 0.99770 + Volume (L) = 0.96967 + Activity of water = 1.000 + Ionic strength = 4.198e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.261e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 30.00 + Electrical balance (eq) = -1.217e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 17 + Total H = 1.070713e+002 + Total O = 5.359456e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.781e-007 1.464e-007 -6.749 -6.835 -0.085 -3.73 + H+ 1.166e-007 1.003e-007 -6.933 -6.999 -0.066 0.00 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.09 +Ca 1.527e-002 + Ca+2 1.050e-002 5.160e-003 -1.979 -2.287 -0.308 -17.61 + CaSO4 4.770e-003 4.816e-003 -2.322 -2.317 0.004 7.68 + CaOH+ 1.029e-008 8.537e-009 -7.988 -8.069 -0.081 (0) + CaHSO4+ 4.120e-009 3.419e-009 -8.385 -8.466 -0.081 (0) +H(0) 2.088e-038 + H2 1.044e-038 1.054e-038 -37.981 -37.977 0.004 28.60 +O(0) 2.870e-015 + O2 1.435e-015 1.449e-015 -14.843 -14.839 0.004 30.77 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -115.510 -115.595 -0.085 20.97 + H2S 0.000e+000 0.000e+000 -115.718 -115.714 0.004 37.18 + S-2 0.000e+000 0.000e+000 -121.052 -121.368 -0.315 (0) +S(6) 1.527e-002 + SO4-2 1.050e-002 5.059e-003 -1.979 -2.296 -0.317 15.20 + CaSO4 4.770e-003 4.816e-003 -2.322 -2.317 0.004 7.68 + HSO4- 6.642e-008 5.511e-008 -7.178 -7.259 -0.081 40.74 + CaHSO4+ 4.120e-009 3.419e-009 -8.385 -8.466 -0.081 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(303 K, 1 atm) + + Anhydrite -0.25 -4.58 -4.33 CaSO4 + Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + H2(g) -34.87 -37.98 -3.11 H2 + H2O(g) -1.38 -0.00 1.38 H2O + H2S(g) -114.61 -122.59 -7.98 H2S + O2(g) -11.91 -14.84 -2.93 O2 + Sulfur -85.68 -80.91 4.77 S + + +Reaction step 7. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.24 -4.58 -4.35 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.58 -4.58 1.000e+000 1.985e+000 9.853e-001 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.529e-002 1.475e-002 + S 1.529e-002 1.475e-002 + +----------------------------Description of solution---------------------------- + + pH = 6.986 Charge balance + pe = 10.337 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 31 oC) = 2466 + Density (g/cm3) = 0.99740 + Volume (L) = 0.96998 + Activity of water = 1.000 + Ionic strength = 4.199e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.261e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 31.00 + Electrical balance (eq) = -1.217e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 20 + Total H = 1.070714e+002 + Total O = 5.359471e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.858e-007 1.526e-007 -6.731 -6.816 -0.085 -3.71 + H+ 1.202e-007 1.033e-007 -6.920 -6.986 -0.066 0.00 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.10 +Ca 1.529e-002 + Ca+2 1.050e-002 5.154e-003 -1.979 -2.288 -0.309 -17.60 + CaSO4 4.794e-003 4.841e-003 -2.319 -2.315 0.004 7.71 + CaOH+ 9.975e-009 8.275e-009 -8.001 -8.082 -0.081 (0) + CaHSO4+ 4.337e-009 3.597e-009 -8.363 -8.444 -0.081 (0) +H(0) 2.989e-038 + H2 1.494e-038 1.509e-038 -37.826 -37.821 0.004 28.60 +O(0) 2.866e-015 + O2 1.433e-015 1.447e-015 -14.844 -14.840 0.004 30.84 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -114.999 -115.085 -0.085 21.00 + H2S 0.000e+000 0.000e+000 -115.207 -115.202 0.004 37.19 + S-2 0.000e+000 0.000e+000 -120.526 -120.842 -0.316 (0) +S(6) 1.529e-002 + SO4-2 1.050e-002 5.053e-003 -1.979 -2.296 -0.318 15.29 + CaSO4 4.794e-003 4.841e-003 -2.319 -2.315 0.004 7.71 + HSO4- 6.998e-008 5.805e-008 -7.155 -7.236 -0.081 40.80 + CaHSO4+ 4.337e-009 3.597e-009 -8.363 -8.444 -0.081 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(304 K, 1 atm) + + Anhydrite -0.24 -4.58 -4.35 CaSO4 + Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + H2(g) -34.71 -37.82 -3.11 H2 + H2O(g) -1.35 -0.00 1.35 H2O + H2S(g) -114.09 -122.07 -7.98 H2S + O2(g) -11.91 -14.84 -2.93 O2 + Sulfur -85.30 -80.56 4.74 S + + +Reaction step 8. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.23 -4.59 -4.36 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.59 -4.59 1.000e+000 1.985e+000 9.852e-001 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.532e-002 1.477e-002 + S 1.532e-002 1.477e-002 + +----------------------------Description of solution---------------------------- + + pH = 6.973 Charge balance + pe = 10.272 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 32 oC) = 2517 + Density (g/cm3) = 0.99708 + Volume (L) = 0.97029 + Activity of water = 1.000 + Ionic strength = 4.200e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.261e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 32.00 + Electrical balance (eq) = -1.217e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 17 + Total H = 1.070715e+002 + Total O = 5.359485e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.938e-007 1.591e-007 -6.713 -6.798 -0.086 -3.68 + H+ 1.239e-007 1.065e-007 -6.907 -6.973 -0.066 0.00 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.11 +Ca 1.532e-002 + Ca+2 1.050e-002 5.148e-003 -1.979 -2.288 -0.309 -17.59 + CaSO4 4.817e-003 4.864e-003 -2.317 -2.313 0.004 7.74 + CaOH+ 9.673e-009 8.021e-009 -8.014 -8.096 -0.081 (0) + CaHSO4+ 4.563e-009 3.784e-009 -8.341 -8.422 -0.081 (0) +H(0) 4.251e-038 + H2 2.125e-038 2.146e-038 -37.673 -37.668 0.004 28.60 +O(0) 2.887e-015 + O2 1.443e-015 1.457e-015 -14.841 -14.836 0.004 30.91 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -114.500 -114.585 -0.086 21.04 + H2S 0.000e+000 0.000e+000 -114.706 -114.702 0.004 37.19 + S-2 0.000e+000 0.000e+000 -120.011 -120.327 -0.316 (0) +S(6) 1.532e-002 + SO4-2 1.050e-002 5.047e-003 -1.979 -2.297 -0.318 15.38 + CaSO4 4.817e-003 4.864e-003 -2.317 -2.313 0.004 7.74 + HSO4- 7.371e-008 6.113e-008 -7.132 -7.214 -0.081 40.85 + CaHSO4+ 4.563e-009 3.784e-009 -8.341 -8.422 -0.081 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(305 K, 1 atm) + + Anhydrite -0.23 -4.59 -4.36 CaSO4 + Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O + H2(g) -34.55 -37.67 -3.12 H2 + H2O(g) -1.33 -0.00 1.33 H2O + H2S(g) -113.58 -121.56 -7.98 H2S + O2(g) -11.90 -14.84 -2.94 O2 + Sulfur -84.94 -80.21 4.72 S + + +Reaction step 9. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.22 -4.59 -4.37 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.59 -4.59 1.000e+000 1.985e+000 9.852e-001 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.534e-002 1.479e-002 + S 1.534e-002 1.479e-002 + +----------------------------Description of solution---------------------------- + + pH = 6.960 Charge balance + pe = 10.206 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 33 oC) = 2568 + Density (g/cm3) = 0.99676 + Volume (L) = 0.97060 + Activity of water = 1.000 + Ionic strength = 4.199e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.261e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 33.00 + Electrical balance (eq) = -1.217e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 17 + Total H = 1.070716e+002 + Total O = 5.359497e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 2.020e-007 1.658e-007 -6.695 -6.780 -0.086 -3.66 + H+ 1.277e-007 1.097e-007 -6.894 -6.960 -0.066 0.00 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.11 +Ca 1.534e-002 + Ca+2 1.050e-002 5.142e-003 -1.979 -2.289 -0.310 -17.58 + CaSO4 4.839e-003 4.886e-003 -2.315 -2.311 0.004 7.77 + CaOH+ 9.381e-009 7.777e-009 -8.028 -8.109 -0.081 (0) + CaHSO4+ 4.799e-009 3.978e-009 -8.319 -8.400 -0.081 (0) +H(0) 6.054e-038 + H2 3.027e-038 3.056e-038 -37.519 -37.515 0.004 28.60 +O(0) 2.887e-015 + O2 1.443e-015 1.457e-015 -14.841 -14.836 0.004 30.97 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -113.997 -114.083 -0.086 21.07 + H2S 0.000e+000 0.000e+000 -114.202 -114.198 0.004 37.19 + S-2 0.000e+000 0.000e+000 -119.492 -119.809 -0.317 (0) +S(6) 1.534e-002 + SO4-2 1.050e-002 5.041e-003 -1.979 -2.298 -0.319 15.46 + CaSO4 4.839e-003 4.886e-003 -2.315 -2.311 0.004 7.77 + HSO4- 7.763e-008 6.435e-008 -7.110 -7.191 -0.081 40.90 + CaHSO4+ 4.799e-009 3.978e-009 -8.319 -8.400 -0.081 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(306 K, 1 atm) + + Anhydrite -0.22 -4.59 -4.37 CaSO4 + Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O + H2(g) -34.40 -37.51 -3.12 H2 + H2O(g) -1.30 -0.00 1.30 H2O + H2S(g) -113.07 -121.04 -7.97 H2S + O2(g) -11.89 -14.84 -2.95 O2 + Sulfur -84.57 -79.87 4.70 S + + +Reaction step 10. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.21 -4.59 -4.38 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.59 -4.59 1.000e+000 1.985e+000 9.852e-001 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.536e-002 1.481e-002 + S 1.536e-002 1.481e-002 + +----------------------------Description of solution---------------------------- + + pH = 6.947 Charge balance + pe = 10.139 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 34 oC) = 2619 + Density (g/cm3) = 0.99643 + Volume (L) = 0.97093 + Activity of water = 1.000 + Ionic strength = 4.198e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.261e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 34.00 + Electrical balance (eq) = -1.207e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 22 + Total H = 1.070717e+002 + Total O = 5.359508e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 2.104e-007 1.727e-007 -6.677 -6.763 -0.086 -3.64 + H+ 1.315e-007 1.129e-007 -6.881 -6.947 -0.066 0.00 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.12 +Ca 1.536e-002 + Ca+2 1.050e-002 5.134e-003 -1.979 -2.290 -0.311 -17.58 + CaSO4 4.860e-003 4.907e-003 -2.313 -2.309 0.004 7.80 + CaOH+ 9.100e-009 7.541e-009 -8.041 -8.123 -0.082 (0) + CaHSO4+ 5.045e-009 4.181e-009 -8.297 -8.379 -0.082 (0) +H(0) 8.626e-038 + H2 4.313e-038 4.355e-038 -37.365 -37.361 0.004 28.60 +O(0) 2.870e-015 + O2 1.435e-015 1.449e-015 -14.843 -14.839 0.004 31.04 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -113.493 -113.579 -0.086 21.10 + H2S 0.000e+000 0.000e+000 -113.696 -113.692 0.004 37.20 + S-2 0.000e+000 0.000e+000 -118.973 -119.290 -0.317 (0) +S(6) 1.536e-002 + SO4-2 1.050e-002 5.034e-003 -1.979 -2.298 -0.319 15.53 + CaSO4 4.860e-003 4.907e-003 -2.313 -2.309 0.004 7.80 + HSO4- 8.173e-008 6.773e-008 -7.088 -7.169 -0.082 40.95 + CaHSO4+ 5.045e-009 4.181e-009 -8.297 -8.379 -0.082 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(307 K, 1 atm) + + Anhydrite -0.21 -4.59 -4.38 CaSO4 + Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O + H2(g) -34.24 -37.36 -3.12 H2 + H2O(g) -1.28 -0.00 1.28 H2O + H2S(g) -112.55 -120.53 -7.97 H2S + O2(g) -11.89 -14.84 -2.95 O2 + Sulfur -84.20 -79.52 4.68 S + + +Reaction step 11. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.20 -4.59 -4.39 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.59 -4.59 1.000e+000 1.985e+000 9.852e-001 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.537e-002 1.482e-002 + S 1.537e-002 1.482e-002 + +----------------------------Description of solution---------------------------- + + pH = 6.935 Charge balance + pe = -2.375 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 35 oC) = 2670 + Density (g/cm3) = 0.99609 + Volume (L) = 0.97127 + Activity of water = 1.000 + Ionic strength = 4.197e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.261e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 35.00 + Electrical balance (eq) = -1.167e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 52 + Total H = 1.070717e+002 + Total O = 5.359517e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 2.191e-007 1.798e-007 -6.659 -6.745 -0.086 -3.62 + H+ 1.354e-007 1.163e-007 -6.868 -6.935 -0.066 0.00 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.12 +Ca 1.537e-002 + Ca+2 1.049e-002 5.126e-003 -1.979 -2.290 -0.311 -17.57 + CaSO4 4.879e-003 4.927e-003 -2.312 -2.307 0.004 7.83 + CaOH+ 8.829e-009 7.314e-009 -8.054 -8.136 -0.082 (0) + CaHSO4+ 5.302e-009 4.392e-009 -8.276 -8.357 -0.082 (0) +H(0) 9.680e-013 + H2 4.840e-013 4.887e-013 -12.315 -12.311 0.004 28.60 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -64.640 -64.636 0.004 31.10 +S(-2) 6.431e-014 + HS- 3.948e-014 3.239e-014 -13.404 -13.490 -0.086 21.12 + H2S 2.483e-014 2.507e-014 -13.605 -13.601 0.004 37.20 + S-2 1.357e-019 6.527e-020 -18.867 -19.185 -0.318 (0) +S(6) 1.537e-002 + SO4-2 1.049e-002 5.026e-003 -1.979 -2.299 -0.320 15.60 + CaSO4 4.879e-003 4.927e-003 -2.312 -2.307 0.004 7.83 + HSO4- 8.602e-008 7.127e-008 -7.065 -7.147 -0.082 40.99 + CaHSO4+ 5.302e-009 4.392e-009 -8.276 -8.357 -0.082 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(308 K, 1 atm) + + Anhydrite -0.20 -4.59 -4.39 CaSO4 + Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O + H2(g) -9.19 -12.31 -3.12 H2 + H2O(g) -1.26 -0.00 1.26 H2O + H2S(g) -12.45 -20.42 -7.97 H2S + O2(g) -61.68 -64.64 -2.96 O2 + Sulfur -9.14 -4.48 4.66 S + + +Reaction step 12. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.19 -4.59 -4.40 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.59 -4.59 1.000e+000 1.985e+000 9.852e-001 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.538e-002 1.484e-002 + S 1.538e-002 1.484e-002 + +----------------------------Description of solution---------------------------- + + pH = 6.922 Charge balance + pe = 10.010 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 36 oC) = 2720 + Density (g/cm3) = 0.99574 + Volume (L) = 0.97161 + Activity of water = 1.000 + Ionic strength = 4.194e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.261e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 36.00 + Electrical balance (eq) = -1.210e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 22 + Total H = 1.070718e+002 + Total O = 5.359524e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 2.281e-007 1.871e-007 -6.642 -6.728 -0.086 -3.60 + H+ 1.394e-007 1.197e-007 -6.856 -6.922 -0.066 0.00 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.13 +Ca 1.538e-002 + Ca+2 1.049e-002 5.118e-003 -1.979 -2.291 -0.312 -17.57 + CaSO4 4.897e-003 4.945e-003 -2.310 -2.306 0.004 7.86 + CaOH+ 8.567e-009 7.095e-009 -8.067 -8.149 -0.082 (0) + CaHSO4+ 5.570e-009 4.613e-009 -8.254 -8.336 -0.082 (0) +H(0) 1.727e-037 + H2 8.637e-038 8.721e-038 -37.064 -37.059 0.004 28.60 +O(0) 2.877e-015 + O2 1.439e-015 1.453e-015 -14.842 -14.838 0.004 31.16 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -112.507 -112.594 -0.086 21.15 + H2S 0.000e+000 0.000e+000 -112.707 -112.703 0.004 37.20 + S-2 0.000e+000 0.000e+000 -117.955 -118.274 -0.318 (0) +S(6) 1.538e-002 + SO4-2 1.049e-002 5.018e-003 -1.979 -2.300 -0.320 15.66 + CaSO4 4.897e-003 4.945e-003 -2.310 -2.306 0.004 7.86 + HSO4- 9.052e-008 7.497e-008 -7.043 -7.125 -0.082 41.04 + CaHSO4+ 5.570e-009 4.613e-009 -8.254 -8.336 -0.082 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(309 K, 1 atm) + + Anhydrite -0.19 -4.59 -4.40 CaSO4 + Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O + H2(g) -33.94 -37.06 -3.12 H2 + H2O(g) -1.23 -0.00 1.23 H2O + H2S(g) -111.55 -119.52 -7.97 H2S + O2(g) -11.87 -14.84 -2.96 O2 + Sulfur -83.47 -78.84 4.63 S + + +Reaction step 13. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.18 -4.59 -4.42 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.59 -4.59 1.000e+000 1.985e+000 9.852e-001 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.539e-002 1.485e-002 + S 1.539e-002 1.485e-002 + +----------------------------Description of solution---------------------------- + + pH = 6.910 Charge balance + pe = 9.977 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 37 oC) = 2771 + Density (g/cm3) = 0.99539 + Volume (L) = 0.97196 + Activity of water = 1.000 + Ionic strength = 4.191e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.261e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 37.00 + Electrical balance (eq) = -1.209e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 15 + Total H = 1.070718e+002 + Total O = 5.359529e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 2.374e-007 1.947e-007 -6.624 -6.711 -0.086 -3.59 + H+ 1.434e-007 1.231e-007 -6.843 -6.910 -0.066 0.00 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.14 +Ca 1.539e-002 + Ca+2 1.048e-002 5.109e-003 -1.980 -2.292 -0.312 -17.57 + CaSO4 4.914e-003 4.961e-003 -2.309 -2.304 0.004 7.88 + CaOH+ 8.315e-009 6.884e-009 -8.080 -8.162 -0.082 (0) + CaHSO4+ 5.848e-009 4.842e-009 -8.233 -8.315 -0.082 (0) +H(0) 2.109e-037 + H2 1.054e-037 1.065e-037 -36.977 -36.973 0.004 28.60 +O(0) 3.845e-015 + O2 1.922e-015 1.941e-015 -14.716 -14.712 0.004 31.22 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -112.270 -112.356 -0.086 21.17 + H2S 0.000e+000 0.000e+000 -112.468 -112.464 0.004 37.20 + S-2 0.000e+000 0.000e+000 -117.703 -118.022 -0.319 (0) +S(6) 1.539e-002 + SO4-2 1.048e-002 5.009e-003 -1.980 -2.300 -0.321 15.72 + CaSO4 4.914e-003 4.961e-003 -2.309 -2.304 0.004 7.88 + HSO4- 9.522e-008 7.883e-008 -7.021 -7.103 -0.082 41.08 + CaHSO4+ 5.848e-009 4.842e-009 -8.233 -8.315 -0.082 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(310 K, 1 atm) + + Anhydrite -0.18 -4.59 -4.42 CaSO4 + Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O + H2(g) -33.85 -36.97 -3.12 H2 + H2O(g) -1.21 -0.00 1.21 H2O + H2S(g) -111.30 -119.27 -7.97 H2S + O2(g) -11.74 -14.71 -2.97 O2 + Sulfur -83.30 -78.69 4.61 S + + +Reaction step 14. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.17 -4.59 -4.43 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.59 -4.59 1.000e+000 1.985e+000 9.851e-001 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.540e-002 1.485e-002 + S 1.540e-002 1.485e-002 + +----------------------------Description of solution---------------------------- + + pH = 6.898 Charge balance + pe = 9.881 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 38 oC) = 2822 + Density (g/cm3) = 0.99502 + Volume (L) = 0.97232 + Activity of water = 1.000 + Ionic strength = 4.188e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.261e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 38.00 + Electrical balance (eq) = -1.212e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 18 + Total H = 1.070718e+002 + Total O = 5.359533e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 2.470e-007 2.024e-007 -6.607 -6.694 -0.086 -3.58 + H+ 1.475e-007 1.266e-007 -6.831 -6.898 -0.066 0.00 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.14 +Ca 1.540e-002 + Ca+2 1.047e-002 5.099e-003 -1.980 -2.293 -0.312 -17.57 + CaSO4 4.929e-003 4.977e-003 -2.307 -2.303 0.004 7.91 + CaOH+ 8.072e-009 6.681e-009 -8.093 -8.175 -0.082 (0) + CaHSO4+ 6.139e-009 5.081e-009 -8.212 -8.294 -0.082 (0) +H(0) 3.435e-037 + H2 1.718e-037 1.734e-037 -36.765 -36.761 0.004 28.59 +O(0) 2.873e-015 + O2 1.437e-015 1.450e-015 -14.843 -14.838 0.004 31.28 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -111.531 -111.618 -0.086 21.19 + H2S 0.000e+000 0.000e+000 -111.727 -111.723 0.004 37.21 + S-2 0.000e+000 0.000e+000 -116.948 -117.268 -0.319 (0) +S(6) 1.540e-002 + SO4-2 1.047e-002 4.999e-003 -1.980 -2.301 -0.321 15.78 + CaSO4 4.929e-003 4.977e-003 -2.307 -2.303 0.004 7.91 + HSO4- 1.001e-007 8.288e-008 -6.999 -7.082 -0.082 41.12 + CaHSO4+ 6.139e-009 5.081e-009 -8.212 -8.294 -0.082 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(311 K, 1 atm) + + Anhydrite -0.17 -4.59 -4.43 CaSO4 + Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O + H2(g) -33.64 -36.76 -3.13 H2 + H2O(g) -1.18 -0.00 1.18 H2O + H2S(g) -110.55 -118.52 -7.97 H2S + O2(g) -11.86 -14.84 -2.97 O2 + Sulfur -82.76 -78.17 4.59 S + + +Reaction step 15. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.16 -4.60 -4.44 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.60 -4.60 1.000e+000 1.985e+000 9.851e-001 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.540e-002 1.486e-002 + S 1.540e-002 1.486e-002 + +----------------------------Description of solution---------------------------- + + pH = 6.885 Charge balance + pe = 9.817 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 39 oC) = 2872 + Density (g/cm3) = 0.99465 + Volume (L) = 0.97268 + Activity of water = 1.000 + Ionic strength = 4.184e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.261e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 39.00 + Electrical balance (eq) = -1.211e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 15 + Total H = 1.070719e+002 + Total O = 5.359535e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 2.569e-007 2.105e-007 -6.590 -6.677 -0.087 -3.56 + H+ 1.517e-007 1.302e-007 -6.819 -6.885 -0.067 0.00 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.15 +Ca 1.540e-002 + Ca+2 1.046e-002 5.089e-003 -1.981 -2.293 -0.313 -17.57 + CaSO4 4.943e-003 4.991e-003 -2.306 -2.302 0.004 7.94 + CaOH+ 7.837e-009 6.484e-009 -8.106 -8.188 -0.082 (0) + CaHSO4+ 6.441e-009 5.329e-009 -8.191 -8.273 -0.082 (0) +H(0) 4.828e-037 + H2 2.414e-037 2.437e-037 -36.617 -36.613 0.004 28.59 +O(0) 2.872e-015 + O2 1.436e-015 1.450e-015 -14.843 -14.839 0.004 31.34 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -111.048 -111.135 -0.087 21.21 + H2S 0.000e+000 0.000e+000 -111.242 -111.238 0.004 37.21 + S-2 0.000e+000 0.000e+000 -116.450 -116.770 -0.320 (0) +S(6) 1.540e-002 + SO4-2 1.046e-002 4.989e-003 -1.981 -2.302 -0.321 15.83 + CaSO4 4.943e-003 4.991e-003 -2.306 -2.302 0.004 7.94 + HSO4- 1.053e-007 8.711e-008 -6.978 -7.060 -0.082 41.15 + CaHSO4+ 6.441e-009 5.329e-009 -8.191 -8.273 -0.082 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(312 K, 1 atm) + + Anhydrite -0.16 -4.60 -4.44 CaSO4 + Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O + H2(g) -33.49 -36.61 -3.13 H2 + H2O(g) -1.16 -0.00 1.16 H2O + H2S(g) -110.06 -118.02 -7.96 H2S + O2(g) -11.86 -14.84 -2.98 O2 + Sulfur -82.40 -77.83 4.57 S + + +Reaction step 16. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.15 -4.60 -4.45 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.60 -4.60 1.000e+000 1.985e+000 9.851e-001 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.540e-002 1.486e-002 + S 1.540e-002 1.486e-002 + +----------------------------Description of solution---------------------------- + + pH = 6.874 Charge balance + pe = 9.754 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 40 oC) = 2923 + Density (g/cm3) = 0.99427 + Volume (L) = 0.97305 + Activity of water = 1.000 + Ionic strength = 4.179e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.261e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 40.00 + Electrical balance (eq) = -1.214e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 18 + Total H = 1.070719e+002 + Total O = 5.359535e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 2.670e-007 2.187e-007 -6.573 -6.660 -0.087 -3.55 + H+ 1.560e-007 1.338e-007 -6.807 -6.874 -0.067 0.00 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.16 +Ca 1.540e-002 + Ca+2 1.045e-002 5.078e-003 -1.981 -2.294 -0.313 -17.57 + CaSO4 4.956e-003 5.004e-003 -2.305 -2.301 0.004 7.96 + CaOH+ 7.610e-009 6.295e-009 -8.119 -8.201 -0.082 (0) + CaHSO4+ 6.755e-009 5.587e-009 -8.170 -8.253 -0.082 (0) +H(0) 6.772e-037 + H2 3.386e-037 3.419e-037 -36.470 -36.466 0.004 28.59 +O(0) 2.869e-015 + O2 1.434e-015 1.448e-015 -14.843 -14.839 0.004 31.40 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -110.568 -110.655 -0.087 21.23 + H2S 0.000e+000 0.000e+000 -110.760 -110.755 0.004 37.21 + S-2 0.000e+000 0.000e+000 -115.954 -116.274 -0.320 (0) +S(6) 1.540e-002 + SO4-2 1.045e-002 4.978e-003 -1.981 -2.303 -0.322 15.88 + CaSO4 4.956e-003 5.004e-003 -2.305 -2.301 0.004 7.96 + HSO4- 1.106e-007 9.153e-008 -6.956 -7.038 -0.082 41.19 + CaHSO4+ 6.755e-009 5.587e-009 -8.170 -8.253 -0.082 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(313 K, 1 atm) + + Anhydrite -0.15 -4.60 -4.45 CaSO4 + Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O + H2(g) -33.34 -36.47 -3.13 H2 + H2O(g) -1.14 -0.00 1.14 H2O + H2S(g) -109.57 -117.53 -7.96 H2S + O2(g) -11.85 -14.84 -2.98 O2 + Sulfur -82.05 -77.50 4.55 S + + +Reaction step 17. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.14 -4.60 -4.46 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.60 -4.60 1.000e+000 1.985e+000 9.851e-001 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.540e-002 1.485e-002 + S 1.540e-002 1.485e-002 + +----------------------------Description of solution---------------------------- + + pH = 6.862 Charge balance + pe = 9.691 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 41 oC) = 2973 + Density (g/cm3) = 0.99388 + Volume (L) = 0.97343 + Activity of water = 1.000 + Ionic strength = 4.174e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.261e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 41.00 + Electrical balance (eq) = -1.213e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 15 + Total H = 1.070719e+002 + Total O = 5.359534e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 2.775e-007 2.273e-007 -6.557 -6.643 -0.087 -3.55 + H+ 1.603e-007 1.375e-007 -6.795 -6.862 -0.067 0.00 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.16 +Ca 1.540e-002 + Ca+2 1.043e-002 5.066e-003 -1.982 -2.295 -0.314 -17.57 + CaSO4 4.967e-003 5.015e-003 -2.304 -2.300 0.004 7.99 + CaOH+ 7.392e-009 6.113e-009 -8.131 -8.214 -0.083 (0) + CaHSO4+ 7.081e-009 5.856e-009 -8.150 -8.232 -0.083 (0) +H(0) 9.471e-037 + H2 4.735e-037 4.781e-037 -36.325 -36.320 0.004 28.59 +O(0) 2.871e-015 + O2 1.435e-015 1.449e-015 -14.843 -14.839 0.004 31.46 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -110.093 -110.179 -0.087 21.25 + H2S 0.000e+000 0.000e+000 -110.282 -110.278 0.004 37.22 + S-2 0.000e+000 0.000e+000 -115.463 -115.784 -0.321 (0) +S(6) 1.540e-002 + SO4-2 1.043e-002 4.967e-003 -1.982 -2.304 -0.322 15.92 + CaSO4 4.967e-003 5.015e-003 -2.304 -2.300 0.004 7.99 + HSO4- 1.163e-007 9.614e-008 -6.935 -7.017 -0.083 41.22 + CaHSO4+ 7.081e-009 5.856e-009 -8.150 -8.232 -0.083 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(314 K, 1 atm) + + Anhydrite -0.14 -4.60 -4.46 CaSO4 + Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O + H2(g) -33.19 -36.32 -3.13 H2 + H2O(g) -1.12 -0.00 1.12 H2O + H2S(g) -109.08 -117.04 -7.96 H2S + O2(g) -11.85 -14.84 -2.99 O2 + Sulfur -81.70 -77.17 4.53 S + + +Reaction step 18. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.13 -4.60 -4.48 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.60 -4.60 1.000e+000 1.985e+000 9.852e-001 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.540e-002 1.485e-002 + S 1.540e-002 1.485e-002 + +----------------------------Description of solution---------------------------- + + pH = 6.850 Charge balance + pe = 9.629 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 42 oC) = 3023 + Density (g/cm3) = 0.99349 + Volume (L) = 0.97382 + Activity of water = 1.000 + Ionic strength = 4.168e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.261e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 42.00 + Electrical balance (eq) = -1.213e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 15 + Total H = 1.070718e+002 + Total O = 5.359532e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 2.883e-007 2.360e-007 -6.540 -6.627 -0.087 -3.54 + H+ 1.647e-007 1.412e-007 -6.783 -6.850 -0.067 0.00 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.17 +Ca 1.540e-002 + Ca+2 1.042e-002 5.054e-003 -1.982 -2.296 -0.314 -17.57 + CaSO4 4.977e-003 5.025e-003 -2.303 -2.299 0.004 8.01 + CaHSO4+ 7.420e-009 6.135e-009 -8.130 -8.212 -0.083 (0) + CaOH+ 7.181e-009 5.937e-009 -8.144 -8.226 -0.083 (0) +H(0) 1.318e-036 + H2 6.592e-037 6.656e-037 -36.181 -36.177 0.004 28.59 +O(0) 2.887e-015 + O2 1.443e-015 1.457e-015 -14.841 -14.836 0.004 31.51 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -109.624 -109.711 -0.087 21.26 + H2S 0.000e+000 0.000e+000 -109.811 -109.807 0.004 37.22 + S-2 0.000e+000 0.000e+000 -114.980 -115.301 -0.321 (0) +S(6) 1.540e-002 + SO4-2 1.042e-002 4.956e-003 -1.982 -2.305 -0.323 15.96 + CaSO4 4.977e-003 5.025e-003 -2.303 -2.299 0.004 8.01 + HSO4- 1.221e-007 1.010e-007 -6.913 -6.996 -0.083 41.26 + CaHSO4+ 7.420e-009 6.135e-009 -8.130 -8.212 -0.083 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(315 K, 1 atm) + + Anhydrite -0.13 -4.60 -4.48 CaSO4 + Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O + H2(g) -33.05 -36.18 -3.13 H2 + H2O(g) -1.09 -0.00 1.09 H2O + H2S(g) -108.60 -116.56 -7.96 H2S + O2(g) -11.84 -14.84 -2.99 O2 + Sulfur -81.36 -76.85 4.51 S + + +Reaction step 19. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.12 -4.60 -4.49 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.60 -4.60 1.000e+000 1.985e+000 9.852e-001 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.539e-002 1.484e-002 + S 1.539e-002 1.484e-002 + +----------------------------Description of solution---------------------------- + + pH = 6.839 Charge balance + pe = 9.566 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 43 oC) = 3073 + Density (g/cm3) = 0.99308 + Volume (L) = 0.97421 + Activity of water = 1.000 + Ionic strength = 4.161e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.261e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 43.00 + Electrical balance (eq) = -1.214e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 15 + Total H = 1.070718e+002 + Total O = 5.359527e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 2.994e-007 2.451e-007 -6.524 -6.611 -0.087 -3.54 + H+ 1.691e-007 1.450e-007 -6.772 -6.839 -0.067 0.00 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.18 +Ca 1.539e-002 + Ca+2 1.040e-002 5.042e-003 -1.983 -2.297 -0.315 -17.57 + CaSO4 4.986e-003 5.034e-003 -2.302 -2.298 0.004 8.04 + CaHSO4+ 7.772e-009 6.424e-009 -8.109 -8.192 -0.083 (0) + CaOH+ 6.978e-009 5.768e-009 -8.156 -8.239 -0.083 (0) +H(0) 1.841e-036 + H2 9.203e-037 9.292e-037 -36.036 -36.032 0.004 28.59 +O(0) 2.875e-015 + O2 1.437e-015 1.451e-015 -14.842 -14.838 0.004 31.57 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -109.151 -109.238 -0.087 21.28 + H2S 0.000e+000 0.000e+000 -109.335 -109.331 0.004 37.22 + S-2 0.000e+000 0.000e+000 -114.491 -114.812 -0.321 (0) +S(6) 1.539e-002 + SO4-2 1.040e-002 4.943e-003 -1.983 -2.306 -0.323 15.99 + CaSO4 4.986e-003 5.034e-003 -2.302 -2.298 0.004 8.04 + HSO4- 1.282e-007 1.060e-007 -6.892 -6.975 -0.083 41.29 + CaHSO4+ 7.772e-009 6.424e-009 -8.109 -8.192 -0.083 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(316 K, 1 atm) + + Anhydrite -0.12 -4.60 -4.49 CaSO4 + Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O + H2(g) -32.90 -36.03 -3.13 H2 + H2O(g) -1.07 -0.00 1.07 H2O + H2S(g) -108.12 -116.08 -7.96 H2S + O2(g) -11.84 -14.84 -3.00 O2 + Sulfur -81.01 -76.52 4.49 S + + +Reaction step 20. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.11 -4.61 -4.50 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.61 -4.61 1.000e+000 1.985e+000 9.852e-001 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.538e-002 1.483e-002 + S 1.538e-002 1.483e-002 + +----------------------------Description of solution---------------------------- + + pH = 6.827 Charge balance + pe = 9.504 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 44 oC) = 3122 + Density (g/cm3) = 0.99267 + Volume (L) = 0.97461 + Activity of water = 1.000 + Ionic strength = 4.154e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.261e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 44.00 + Electrical balance (eq) = -1.215e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 15 + Total H = 1.070718e+002 + Total O = 5.359521e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 3.109e-007 2.544e-007 -6.507 -6.594 -0.087 -3.53 + H+ 1.737e-007 1.488e-007 -6.760 -6.827 -0.067 0.00 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.19 +Ca 1.538e-002 + Ca+2 1.039e-002 5.028e-003 -1.984 -2.299 -0.315 -17.58 + CaSO4 4.993e-003 5.041e-003 -2.302 -2.297 0.004 8.06 + CaHSO4+ 8.138e-009 6.724e-009 -8.090 -8.172 -0.083 (0) + CaOH+ 6.782e-009 5.604e-009 -8.169 -8.251 -0.083 (0) +H(0) 2.554e-036 + H2 1.277e-036 1.289e-036 -35.894 -35.890 0.004 28.59 +O(0) 2.886e-015 + O2 1.443e-015 1.457e-015 -14.841 -14.837 0.004 31.62 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -108.687 -108.774 -0.087 21.29 + H2S 0.000e+000 0.000e+000 -108.869 -108.865 0.004 37.22 + S-2 0.000e+000 0.000e+000 -114.012 -114.334 -0.322 (0) +S(6) 1.538e-002 + SO4-2 1.039e-002 4.931e-003 -1.984 -2.307 -0.324 16.02 + CaSO4 4.993e-003 5.041e-003 -2.302 -2.297 0.004 8.06 + HSO4- 1.346e-007 1.112e-007 -6.871 -6.954 -0.083 41.32 + CaHSO4+ 8.138e-009 6.724e-009 -8.090 -8.172 -0.083 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(317 K, 1 atm) + + Anhydrite -0.11 -4.61 -4.50 CaSO4 + Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O + H2(g) -32.76 -35.89 -3.13 H2 + H2O(g) -1.05 -0.00 1.05 H2O + H2S(g) -107.65 -115.60 -7.96 H2S + O2(g) -11.83 -14.84 -3.00 O2 + Sulfur -80.67 -76.20 4.46 S + + +Reaction step 21. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.10 -4.61 -4.51 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.61 -4.61 1.000e+000 1.985e+000 9.852e-001 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.537e-002 1.482e-002 + S 1.537e-002 1.482e-002 + +----------------------------Description of solution---------------------------- + + pH = 6.816 Charge balance + pe = 9.443 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 45 oC) = 3171 + Density (g/cm3) = 0.99225 + Volume (L) = 0.97502 + Activity of water = 1.000 + Ionic strength = 4.147e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.261e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 45.00 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 15 + Total H = 1.070717e+002 + Total O = 5.359514e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 3.227e-007 2.640e-007 -6.491 -6.578 -0.087 -3.53 + H+ 1.782e-007 1.527e-007 -6.749 -6.816 -0.067 0.00 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.19 +Ca 1.537e-002 + Ca+2 1.037e-002 5.015e-003 -1.984 -2.300 -0.315 -17.58 + CaSO4 4.999e-003 5.047e-003 -2.301 -2.297 0.004 8.08 + CaHSO4+ 8.517e-009 7.036e-009 -8.070 -8.153 -0.083 (0) + CaOH+ 6.593e-009 5.446e-009 -8.181 -8.264 -0.083 (0) +H(0) 3.538e-036 + H2 1.769e-036 1.786e-036 -35.752 -35.748 0.004 28.59 +O(0) 2.894e-015 + O2 1.447e-015 1.461e-015 -14.839 -14.835 0.004 31.67 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -108.226 -108.313 -0.087 21.30 + H2S 0.000e+000 0.000e+000 -108.406 -108.402 0.004 37.23 + S-2 0.000e+000 0.000e+000 -113.535 -113.857 -0.322 (0) +S(6) 1.537e-002 + SO4-2 1.037e-002 4.918e-003 -1.984 -2.308 -0.324 16.05 + CaSO4 4.999e-003 5.047e-003 -2.301 -2.297 0.004 8.08 + HSO4- 1.413e-007 1.167e-007 -6.850 -6.933 -0.083 41.35 + CaHSO4+ 8.517e-009 7.036e-009 -8.070 -8.153 -0.083 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(318 K, 1 atm) + + Anhydrite -0.10 -4.61 -4.51 CaSO4 + Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O + H2(g) -32.62 -35.75 -3.13 H2 + H2O(g) -1.03 -0.00 1.03 H2O + H2S(g) -107.18 -115.13 -7.95 H2S + O2(g) -11.83 -14.84 -3.01 O2 + Sulfur -80.33 -75.88 4.44 S + + +Reaction step 22. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.09 -4.61 -4.53 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.61 -4.61 1.000e+000 1.985e+000 9.852e-001 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.535e-002 1.481e-002 + S 1.535e-002 1.481e-002 + +----------------------------Description of solution---------------------------- + + pH = 6.805 Charge balance + pe = 9.382 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 46 oC) = 3220 + Density (g/cm3) = 0.99183 + Volume (L) = 0.97543 + Activity of water = 1.000 + Ionic strength = 4.139e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.261e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 46.00 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 17 + Total H = 1.070717e+002 + Total O = 5.359505e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 3.348e-007 2.739e-007 -6.475 -6.562 -0.087 -3.53 + H+ 1.829e-007 1.567e-007 -6.738 -6.805 -0.067 0.00 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.20 +Ca 1.535e-002 + Ca+2 1.035e-002 5.001e-003 -1.985 -2.301 -0.316 -17.58 + CaSO4 5.004e-003 5.052e-003 -2.301 -2.297 0.004 8.11 + CaHSO4+ 8.910e-009 7.359e-009 -8.050 -8.133 -0.083 (0) + CaOH+ 6.410e-009 5.294e-009 -8.193 -8.276 -0.083 (0) +H(0) 4.886e-036 + H2 2.443e-036 2.467e-036 -35.612 -35.608 0.004 28.59 +O(0) 2.908e-015 + O2 1.454e-015 1.468e-015 -14.837 -14.833 0.004 31.72 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -107.769 -107.856 -0.087 21.31 + H2S 0.000e+000 0.000e+000 -107.946 -107.942 0.004 37.23 + S-2 0.000e+000 0.000e+000 -113.063 -113.386 -0.323 (0) +S(6) 1.535e-002 + SO4-2 1.035e-002 4.904e-003 -1.985 -2.309 -0.324 16.07 + CaSO4 5.004e-003 5.052e-003 -2.301 -2.297 0.004 8.11 + HSO4- 1.482e-007 1.224e-007 -6.829 -6.912 -0.083 41.37 + CaHSO4+ 8.910e-009 7.359e-009 -8.050 -8.133 -0.083 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(319 K, 1 atm) + + Anhydrite -0.09 -4.61 -4.53 CaSO4 + Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O + H2(g) -32.47 -35.61 -3.13 H2 + H2O(g) -1.00 -0.00 1.00 H2O + H2S(g) -106.71 -114.66 -7.95 H2S + O2(g) -11.82 -14.83 -3.01 O2 + Sulfur -79.99 -75.57 4.42 S + + +Reaction step 23. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.08 -4.61 -4.54 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.61 -4.61 1.000e+000 1.985e+000 9.852e-001 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.533e-002 1.479e-002 + S 1.533e-002 1.479e-002 + +----------------------------Description of solution---------------------------- + + pH = 6.794 Charge balance + pe = 9.318 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 47 oC) = 3269 + Density (g/cm3) = 0.99140 + Volume (L) = 0.97586 + Activity of water = 1.000 + Ionic strength = 4.130e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.261e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 47.00 + Electrical balance (eq) = -1.217e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 18 + Total H = 1.070716e+002 + Total O = 5.359495e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 3.473e-007 2.840e-007 -6.459 -6.547 -0.087 -3.53 + H+ 1.876e-007 1.607e-007 -6.727 -6.794 -0.067 0.00 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.21 +Ca 1.533e-002 + Ca+2 1.032e-002 4.986e-003 -1.986 -2.302 -0.316 -17.59 + CaSO4 5.008e-003 5.056e-003 -2.300 -2.296 0.004 8.13 + CaHSO4+ 9.317e-009 7.693e-009 -8.031 -8.114 -0.083 (0) + CaOH+ 6.234e-009 5.148e-009 -8.205 -8.288 -0.083 (0) +H(0) 6.829e-036 + H2 3.414e-036 3.447e-036 -35.467 -35.463 0.004 28.59 +O(0) 2.842e-015 + O2 1.421e-015 1.435e-015 -14.847 -14.843 0.004 31.77 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -107.292 -107.379 -0.087 21.32 + H2S 0.000e+000 0.000e+000 -107.466 -107.462 0.004 37.23 + S-2 0.000e+000 0.000e+000 -112.571 -112.894 -0.323 (0) +S(6) 1.533e-002 + SO4-2 1.032e-002 4.890e-003 -1.986 -2.311 -0.325 16.08 + CaSO4 5.008e-003 5.056e-003 -2.300 -2.296 0.004 8.13 + HSO4- 1.554e-007 1.283e-007 -6.808 -6.892 -0.083 41.40 + CaHSO4+ 9.317e-009 7.693e-009 -8.031 -8.114 -0.083 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(320 K, 1 atm) + + Anhydrite -0.08 -4.61 -4.54 CaSO4 + Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O + H2(g) -32.33 -35.46 -3.13 H2 + H2O(g) -0.98 -0.00 0.98 H2O + H2S(g) -106.22 -114.17 -7.95 H2S + O2(g) -11.83 -14.84 -3.02 O2 + Sulfur -79.64 -75.24 4.40 S + + +Reaction step 24. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.07 -4.62 -4.55 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.62 -4.62 1.000e+000 1.985e+000 9.852e-001 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.531e-002 1.477e-002 + S 1.531e-002 1.477e-002 + +----------------------------Description of solution---------------------------- + + pH = 6.783 Charge balance + pe = 9.258 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 48 oC) = 3317 + Density (g/cm3) = 0.99096 + Volume (L) = 0.97628 + Activity of water = 1.000 + Ionic strength = 4.121e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.261e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 48.00 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 19 + Total H = 1.070715e+002 + Total O = 5.359483e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 3.602e-007 2.945e-007 -6.443 -6.531 -0.087 -3.54 + H+ 1.923e-007 1.647e-007 -6.716 -6.783 -0.067 0.00 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.22 +Ca 1.531e-002 + Ca+2 1.030e-002 4.971e-003 -1.987 -2.304 -0.316 -17.60 + CaSO4 5.010e-003 5.058e-003 -2.300 -2.296 0.004 8.15 + CaHSO4+ 9.739e-009 8.040e-009 -8.011 -8.095 -0.083 (0) + CaOH+ 6.064e-009 5.006e-009 -8.217 -8.300 -0.083 (0) +H(0) 9.367e-036 + H2 4.683e-036 4.728e-036 -35.329 -35.325 0.004 28.59 +O(0) 2.872e-015 + O2 1.436e-015 1.450e-015 -14.843 -14.839 0.004 31.83 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -106.846 -106.933 -0.087 21.33 + H2S 0.000e+000 0.000e+000 -107.018 -107.014 0.004 37.23 + S-2 0.000e+000 0.000e+000 -112.110 -112.433 -0.323 (0) +S(6) 1.531e-002 + SO4-2 1.030e-002 4.875e-003 -1.987 -2.312 -0.325 16.10 + CaSO4 5.010e-003 5.058e-003 -2.300 -2.296 0.004 8.15 + HSO4- 1.630e-007 1.345e-007 -6.788 -6.871 -0.083 41.42 + CaHSO4+ 9.739e-009 8.040e-009 -8.011 -8.095 -0.083 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(321 K, 1 atm) + + Anhydrite -0.07 -4.62 -4.55 CaSO4 + Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O + H2(g) -32.19 -35.33 -3.14 H2 + H2O(g) -0.96 -0.00 0.96 H2O + H2S(g) -105.77 -113.72 -7.95 H2S + O2(g) -11.82 -14.84 -3.02 O2 + Sulfur -79.31 -74.93 4.38 S + + +Reaction step 25. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.06 -4.62 -4.56 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.62 -4.62 1.000e+000 1.985e+000 9.853e-001 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.529e-002 1.475e-002 + S 1.529e-002 1.475e-002 + +----------------------------Description of solution---------------------------- + + pH = 6.773 Charge balance + pe = 9.227 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 49 oC) = 3365 + Density (g/cm3) = 0.99051 + Volume (L) = 0.97672 + Activity of water = 1.000 + Ionic strength = 4.111e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.261e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 49.00 + Electrical balance (eq) = -1.217e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 18 + Total H = 1.070714e+002 + Total O = 5.359470e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 3.734e-007 3.053e-007 -6.428 -6.515 -0.088 -3.54 + H+ 1.971e-007 1.688e-007 -6.705 -6.773 -0.067 0.00 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.23 +Ca 1.529e-002 + Ca+2 1.028e-002 4.955e-003 -1.988 -2.305 -0.317 -17.60 + CaSO4 5.012e-003 5.059e-003 -2.300 -2.296 0.004 8.17 + CaHSO4+ 1.018e-008 8.399e-009 -7.992 -8.076 -0.083 (0) + CaOH+ 5.900e-009 4.870e-009 -8.229 -8.312 -0.083 (0) +H(0) 1.126e-035 + H2 5.631e-036 5.685e-036 -35.249 -35.245 0.004 28.59 +O(0) 3.763e-015 + O2 1.881e-015 1.899e-015 -14.726 -14.721 0.004 31.88 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -106.629 -106.716 -0.088 21.33 + H2S 0.000e+000 0.000e+000 -106.798 -106.794 0.004 37.23 + S-2 0.000e+000 0.000e+000 -111.877 -112.201 -0.324 (0) +S(6) 1.529e-002 + SO4-2 1.028e-002 4.860e-003 -1.988 -2.313 -0.325 16.11 + CaSO4 5.012e-003 5.059e-003 -2.300 -2.296 0.004 8.17 + HSO4- 1.708e-007 1.410e-007 -6.768 -6.851 -0.083 41.44 + CaHSO4+ 1.018e-008 8.399e-009 -7.992 -8.076 -0.083 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(322 K, 1 atm) + + Anhydrite -0.06 -4.62 -4.56 CaSO4 + Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O + H2(g) -32.11 -35.25 -3.14 H2 + H2O(g) -0.94 -0.00 0.94 H2O + H2S(g) -105.54 -113.49 -7.95 H2S + O2(g) -11.70 -14.72 -3.03 O2 + Sulfur -79.16 -74.79 4.36 S + + +Reaction step 26. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.05 -4.62 -4.58 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.62 -4.62 1.000e+000 1.985e+000 9.853e-001 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.526e-002 1.472e-002 + S 1.526e-002 1.472e-002 + +----------------------------Description of solution---------------------------- + + pH = 6.762 Charge balance + pe = 9.136 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 3413 + Density (g/cm3) = 0.99006 + Volume (L) = 0.97716 + Activity of water = 1.000 + Ionic strength = 4.101e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.261e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 50.00 + Electrical balance (eq) = -1.217e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 18 + Total H = 1.070713e+002 + Total O = 5.359455e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 3.871e-007 3.164e-007 -6.412 -6.500 -0.088 -3.55 + H+ 2.020e-007 1.729e-007 -6.695 -6.762 -0.067 0.00 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.23 +Ca 1.526e-002 + Ca+2 1.025e-002 4.939e-003 -1.989 -2.306 -0.317 -17.61 + CaSO4 5.012e-003 5.059e-003 -2.300 -2.296 0.004 8.19 + CaHSO4+ 1.063e-008 8.770e-009 -7.974 -8.057 -0.083 (0) + CaOH+ 5.742e-009 4.738e-009 -8.241 -8.324 -0.083 (0) +H(0) 1.779e-035 + H2 8.897e-036 8.982e-036 -35.051 -35.047 0.004 28.59 +O(0) 2.843e-015 + O2 1.421e-015 1.435e-015 -14.847 -14.843 0.004 31.92 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -105.936 -106.024 -0.088 21.34 + H2S 0.000e+000 0.000e+000 -106.103 -106.099 0.004 37.24 + S-2 0.000e+000 0.000e+000 -111.170 -111.494 -0.324 (0) +S(6) 1.526e-002 + SO4-2 1.025e-002 4.845e-003 -1.989 -2.315 -0.326 16.12 + CaSO4 5.012e-003 5.059e-003 -2.300 -2.296 0.004 8.19 + HSO4- 1.790e-007 1.477e-007 -6.747 -6.831 -0.083 41.46 + CaHSO4+ 1.063e-008 8.770e-009 -7.974 -8.057 -0.083 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(323 K, 1 atm) + + Anhydrite -0.05 -4.62 -4.58 CaSO4 + Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O + H2(g) -31.91 -35.05 -3.14 H2 + H2O(g) -0.92 -0.00 0.92 H2O + H2S(g) -104.84 -112.79 -7.95 H2S + O2(g) -11.81 -14.84 -3.03 O2 + Sulfur -78.65 -74.30 4.34 S + + +Reaction step 27. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.04 -4.62 -4.59 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.62 -4.62 1.000e+000 1.985e+000 9.853e-001 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.524e-002 1.470e-002 + S 1.524e-002 1.470e-002 + +----------------------------Description of solution---------------------------- + + pH = 6.752 Charge balance + pe = 9.076 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 51 oC) = 3460 + Density (g/cm3) = 0.98960 + Volume (L) = 0.97761 + Activity of water = 1.000 + Ionic strength = 4.090e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.261e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 51.00 + Electrical balance (eq) = -1.217e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 18 + Total H = 1.070712e+002 + Total O = 5.359439e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 4.011e-007 3.278e-007 -6.397 -6.484 -0.088 -3.56 + H+ 2.069e-007 1.771e-007 -6.684 -6.752 -0.067 0.00 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.24 +Ca 1.524e-002 + Ca+2 1.023e-002 4.923e-003 -1.990 -2.308 -0.317 -17.62 + CaSO4 5.010e-003 5.058e-003 -2.300 -2.296 0.004 8.21 + CaHSO4+ 1.110e-008 9.154e-009 -7.955 -8.038 -0.084 (0) + CaOH+ 5.589e-009 4.611e-009 -8.253 -8.336 -0.084 (0) +H(0) 2.440e-035 + H2 1.220e-035 1.232e-035 -34.914 -34.910 0.004 28.59 +O(0) 2.841e-015 + O2 1.420e-015 1.434e-015 -14.848 -14.844 0.004 31.97 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -105.490 -105.577 -0.088 21.34 + H2S 0.000e+000 0.000e+000 -105.653 -105.649 0.004 37.24 + S-2 0.000e+000 0.000e+000 -110.708 -111.032 -0.324 (0) +S(6) 1.524e-002 + SO4-2 1.023e-002 4.829e-003 -1.990 -2.316 -0.326 16.12 + CaSO4 5.010e-003 5.058e-003 -2.300 -2.296 0.004 8.21 + HSO4- 1.875e-007 1.547e-007 -6.727 -6.811 -0.084 41.48 + CaHSO4+ 1.110e-008 9.154e-009 -7.955 -8.038 -0.084 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(324 K, 1 atm) + + Anhydrite -0.04 -4.62 -4.59 CaSO4 + Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O + H2(g) -31.77 -34.91 -3.14 H2 + H2O(g) -0.89 -0.00 0.89 H2O + H2S(g) -104.38 -112.33 -7.95 H2S + O2(g) -11.81 -14.84 -3.03 O2 + Sulfur -78.32 -73.99 4.32 S + + +Reaction step 28. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.03 -4.63 -4.60 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.63 -4.63 1.000e+000 1.985e+000 9.853e-001 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.521e-002 1.467e-002 + S 1.521e-002 1.467e-002 + +----------------------------Description of solution---------------------------- + + pH = 6.742 Charge balance + pe = 9.019 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 52 oC) = 3507 + Density (g/cm3) = 0.98913 + Volume (L) = 0.97806 + Activity of water = 1.000 + Ionic strength = 4.079e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.261e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 52.00 + Electrical balance (eq) = -1.217e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 21 + Total H = 1.070711e+002 + Total O = 5.359422e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 4.155e-007 3.395e-007 -6.381 -6.469 -0.088 -3.57 + H+ 2.118e-007 1.813e-007 -6.674 -6.742 -0.068 0.00 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.25 +Ca 1.521e-002 + Ca+2 1.020e-002 4.906e-003 -1.991 -2.309 -0.318 -17.63 + CaSO4 5.008e-003 5.055e-003 -2.300 -2.296 0.004 8.23 + CaHSO4+ 1.158e-008 9.550e-009 -7.936 -8.020 -0.084 (0) + CaOH+ 5.441e-009 4.488e-009 -8.264 -8.348 -0.084 (0) +H(0) 3.310e-035 + H2 1.655e-035 1.671e-035 -34.781 -34.777 0.004 28.59 +O(0) 2.890e-015 + O2 1.445e-015 1.459e-015 -14.840 -14.836 0.004 32.02 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -105.061 -105.149 -0.088 21.34 + H2S 0.000e+000 0.000e+000 -105.222 -105.218 0.004 37.24 + S-2 0.000e+000 0.000e+000 -110.265 -110.589 -0.325 (0) +S(6) 1.521e-002 + SO4-2 1.020e-002 4.812e-003 -1.991 -2.318 -0.326 16.12 + CaSO4 5.008e-003 5.055e-003 -2.300 -2.296 0.004 8.23 + HSO4- 1.963e-007 1.619e-007 -6.707 -6.791 -0.084 41.50 + CaHSO4+ 1.158e-008 9.550e-009 -7.936 -8.020 -0.084 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(325 K, 1 atm) + + Anhydrite -0.03 -4.63 -4.60 CaSO4 + Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O + H2(g) -31.64 -34.78 -3.14 H2 + H2O(g) -0.87 -0.00 0.87 H2O + H2S(g) -103.95 -111.89 -7.94 H2S + O2(g) -11.80 -14.84 -3.04 O2 + Sulfur -78.00 -73.70 4.30 S + + +Reaction step 29. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.02 -4.63 -4.61 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.63 -4.63 1.000e+000 1.985e+000 9.854e-001 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.517e-002 1.464e-002 + S 1.517e-002 1.464e-002 + +----------------------------Description of solution---------------------------- + + pH = 6.731 Charge balance + pe = 8.959 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 53 oC) = 3554 + Density (g/cm3) = 0.98866 + Volume (L) = 0.97852 + Activity of water = 1.000 + Ionic strength = 4.068e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.261e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 53.00 + Electrical balance (eq) = -1.217e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 19 + Total H = 1.070710e+002 + Total O = 5.359403e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 4.304e-007 3.516e-007 -6.366 -6.454 -0.088 -3.58 + H+ 2.168e-007 1.856e-007 -6.664 -6.731 -0.068 0.00 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.26 +Ca 1.517e-002 + Ca+2 1.017e-002 4.889e-003 -1.993 -2.311 -0.318 -17.64 + CaSO4 5.005e-003 5.052e-003 -2.301 -2.297 0.004 8.25 + CaHSO4+ 1.208e-008 9.960e-009 -7.918 -8.002 -0.084 (0) + CaOH+ 5.299e-009 4.370e-009 -8.276 -8.360 -0.084 (0) +H(0) 4.519e-035 + H2 2.260e-035 2.281e-035 -34.646 -34.642 0.004 28.59 +O(0) 2.890e-015 + O2 1.445e-015 1.458e-015 -14.840 -14.836 0.004 32.07 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -104.621 -104.709 -0.088 21.34 + H2S 0.000e+000 0.000e+000 -104.779 -104.775 0.004 37.24 + S-2 0.000e+000 0.000e+000 -109.809 -110.134 -0.325 (0) +S(6) 1.517e-002 + SO4-2 1.017e-002 4.796e-003 -1.993 -2.319 -0.326 16.12 + CaSO4 5.005e-003 5.052e-003 -2.301 -2.297 0.004 8.25 + HSO4- 2.055e-007 1.695e-007 -6.687 -6.771 -0.084 41.51 + CaHSO4+ 1.208e-008 9.960e-009 -7.918 -8.002 -0.084 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(326 K, 1 atm) + + Anhydrite -0.02 -4.63 -4.61 CaSO4 + Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O + H2(g) -31.50 -34.64 -3.14 H2 + H2O(g) -0.85 -0.00 0.85 H2O + H2S(g) -103.50 -111.44 -7.94 H2S + O2(g) -11.79 -14.84 -3.04 O2 + Sulfur -77.68 -73.39 4.28 S + + +Reaction step 30. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite -0.01 -4.63 -4.63 1.000e+000 0 -1.000e+000 +Gypsum 0.00 -4.63 -4.63 1.000e+000 1.985e+000 9.854e-001 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.514e-002 1.460e-002 + S 1.514e-002 1.460e-002 + +----------------------------Description of solution---------------------------- + + pH = 6.722 Charge balance + pe = -1.628 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 54 oC) = 3600 + Density (g/cm3) = 0.98818 + Volume (L) = 0.97899 + Activity of water = 1.000 + Ionic strength = 4.056e-002 + Mass of water (kg) = 9.645e-001 + Total alkalinity (eq/kg) = 1.261e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 54.00 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 47 + Total H = 1.070708e+002 + Total O = 5.359383e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 4.456e-007 3.640e-007 -6.351 -6.439 -0.088 -3.59 + H+ 2.219e-007 1.899e-007 -6.654 -6.722 -0.068 0.00 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.27 +Ca 1.514e-002 + Ca+2 1.014e-002 4.871e-003 -1.994 -2.312 -0.318 -17.65 + CaSO4 5.000e-003 5.047e-003 -2.301 -2.297 0.004 8.27 + CaHSO4+ 1.259e-008 1.038e-008 -7.900 -7.984 -0.084 (0) + CaOH+ 5.161e-009 4.256e-009 -8.287 -8.371 -0.084 (0) +H(0) 7.003e-014 + H2 3.501e-014 3.534e-014 -13.456 -13.452 0.004 28.59 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -56.952 -56.948 0.004 32.11 +S(-2) 1.861e-020 + HS- 1.094e-020 8.939e-021 -19.961 -20.049 -0.088 21.34 + H2S 7.664e-021 7.736e-021 -20.116 -20.112 0.004 37.24 + S-2 7.347e-026 3.476e-026 -25.134 -25.459 -0.325 (0) +S(6) 1.514e-002 + SO4-2 1.014e-002 4.779e-003 -1.994 -2.321 -0.327 16.11 + CaSO4 5.000e-003 5.047e-003 -2.301 -2.297 0.004 8.27 + HSO4- 2.150e-007 1.773e-007 -6.667 -6.751 -0.084 41.53 + CaHSO4+ 1.259e-008 1.038e-008 -7.900 -7.984 -0.084 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(327 K, 1 atm) + + Anhydrite -0.01 -4.63 -4.63 CaSO4 + Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O + H2(g) -10.31 -13.45 -3.14 H2 + H2O(g) -0.83 -0.00 0.83 H2O + H2S(g) -18.83 -26.77 -7.94 H2S + O2(g) -53.90 -56.95 -3.05 O2 + Sulfur -14.19 -9.92 4.26 S + + +Reaction step 31. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite 0.00 -4.64 -4.64 1.000e+000 1.984e+000 9.845e-001 +Gypsum -0.00 -4.64 -4.64 1.000e+000 0 -1.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.500e-002 1.554e-002 + S 1.500e-002 1.554e-002 + +----------------------------Description of solution---------------------------- + + pH = 6.711 Charge balance + pe = 8.790 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 55 oC) = 3627 + Density (g/cm3) = 0.98768 + Volume (L) = 1.05211 + Activity of water = 1.000 + Ionic strength = 4.020e-002 + Mass of water (kg) = 1.036e+000 + Total alkalinity (eq/kg) = 1.174e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 55.00 + Electrical balance (eq) = -1.217e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 18 + Total H = 1.150124e+002 + Total O = 5.756840e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 4.606e-007 3.763e-007 -6.337 -6.424 -0.088 -3.60 + H+ 2.272e-007 1.944e-007 -6.644 -6.711 -0.068 0.00 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.28 +Ca 1.500e-002 + Ca+2 1.005e-002 4.833e-003 -1.998 -2.316 -0.318 -17.67 + CaSO4 4.953e-003 4.999e-003 -2.305 -2.301 0.004 8.29 + CaHSO4+ 1.303e-008 1.074e-008 -7.885 -7.969 -0.084 (0) + CaOH+ 5.000e-009 4.123e-009 -8.301 -8.385 -0.084 (0) +H(0) 1.064e-034 + H2 5.319e-035 5.368e-035 -34.274 -34.270 0.004 28.58 +O(0) 1.793e-015 + O2 8.964e-016 9.048e-016 -15.047 -15.043 0.004 32.16 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -103.336 -103.424 -0.088 21.34 + H2S 0.000e+000 0.000e+000 -103.487 -103.483 0.004 37.25 + S-2 0.000e+000 0.000e+000 -108.495 -108.820 -0.325 (0) +S(6) 1.500e-002 + SO4-2 1.005e-002 4.742e-003 -1.998 -2.324 -0.326 16.10 + CaSO4 4.953e-003 4.999e-003 -2.305 -2.301 0.004 8.29 + HSO4- 2.242e-007 1.849e-007 -6.649 -6.733 -0.084 41.54 + CaHSO4+ 1.303e-008 1.074e-008 -7.885 -7.969 -0.084 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(328 K, 1 atm) + + Anhydrite 0.00 -4.64 -4.64 CaSO4 + Gypsum -0.00 -4.64 -4.64 CaSO4:2H2O + H2(g) -31.13 -34.27 -3.14 H2 + H2O(g) -0.81 -0.00 0.81 H2O + H2S(g) -102.19 -110.13 -7.94 H2S + O2(g) -11.99 -15.04 -3.05 O2 + Sulfur -76.73 -72.48 4.25 S + + +Reaction step 32. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite 0.00 -4.65 -4.65 1.000e+000 1.985e+000 9.848e-001 +Gypsum -0.01 -4.65 -4.64 1.000e+000 0 -1.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.470e-002 1.523e-002 + S 1.470e-002 1.523e-002 + +----------------------------Description of solution---------------------------- + + pH = 6.700 Charge balance + pe = 8.794 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 56 oC) = 3623 + Density (g/cm3) = 0.98715 + Volume (L) = 1.05261 + Activity of water = 1.000 + Ionic strength = 3.946e-002 + Mass of water (kg) = 1.036e+000 + Total alkalinity (eq/kg) = 1.174e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 56.00 + Electrical balance (eq) = -1.236e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 13 + Total H = 1.150124e+002 + Total O = 5.756715e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 4.748e-007 3.883e-007 -6.324 -6.411 -0.087 -3.62 + H+ 2.328e-007 1.993e-007 -6.633 -6.700 -0.067 0.00 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.29 +Ca 1.470e-002 + Ca+2 9.866e-003 4.760e-003 -2.006 -2.322 -0.317 -17.68 + CaSO4 4.838e-003 4.882e-003 -2.315 -2.311 0.004 8.31 + CaHSO4+ 1.330e-008 1.098e-008 -7.876 -7.960 -0.083 (0) + CaOH+ 4.799e-009 3.961e-009 -8.319 -8.402 -0.083 (0) +H(0) 1.090e-034 + H2 5.448e-035 5.497e-035 -34.264 -34.260 0.004 28.58 +O(0) 3.152e-015 + O2 1.576e-015 1.591e-015 -14.802 -14.798 0.004 32.20 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -103.398 -103.485 -0.087 21.34 + H2S 0.000e+000 0.000e+000 -103.544 -103.540 0.004 37.25 + S-2 0.000e+000 0.000e+000 -108.545 -108.868 -0.323 (0) +S(6) 1.470e-002 + SO4-2 9.866e-003 4.672e-003 -2.006 -2.330 -0.325 16.07 + CaSO4 4.838e-003 4.882e-003 -2.315 -2.311 0.004 8.31 + HSO4- 2.323e-007 1.918e-007 -6.634 -6.717 -0.083 41.55 + CaHSO4+ 1.330e-008 1.098e-008 -7.876 -7.960 -0.083 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(329 K, 1 atm) + + Anhydrite 0.00 -4.65 -4.65 CaSO4 + Gypsum -0.01 -4.65 -4.64 CaSO4:2H2O + H2(g) -31.12 -34.26 -3.14 H2 + H2O(g) -0.79 -0.00 0.79 H2O + H2S(g) -102.25 -110.19 -7.94 H2S + O2(g) -11.75 -14.80 -3.05 O2 + Sulfur -76.78 -72.55 4.23 S + + +Reaction step 33. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite 0.00 -4.67 -4.67 1.000e+000 1.985e+000 9.851e-001 +Gypsum -0.02 -4.67 -4.64 1.000e+000 0 -1.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.441e-002 1.493e-002 + S 1.441e-002 1.493e-002 + +----------------------------Description of solution---------------------------- + + pH = 6.690 Charge balance + pe = 8.719 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 57 oC) = 3618 + Density (g/cm3) = 0.98662 + Volume (L) = 1.05312 + Activity of water = 1.000 + Ionic strength = 3.874e-002 + Mass of water (kg) = 1.036e+000 + Total alkalinity (eq/kg) = 1.174e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 57.00 + Electrical balance (eq) = -1.234e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 13 + Total H = 1.150124e+002 + Total O = 5.756593e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 4.893e-007 4.006e-007 -6.310 -6.397 -0.087 -3.64 + H+ 2.385e-007 2.043e-007 -6.623 -6.690 -0.067 0.00 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.30 +Ca 1.441e-002 + Ca+2 9.684e-003 4.689e-003 -2.014 -2.329 -0.315 -17.70 + CaSO4 4.725e-003 4.767e-003 -2.326 -2.322 0.004 8.32 + CaHSO4+ 1.357e-008 1.121e-008 -7.868 -7.950 -0.083 (0) + CaOH+ 4.607e-009 3.806e-009 -8.337 -8.419 -0.083 (0) +H(0) 1.603e-034 + H2 8.013e-035 8.085e-035 -34.096 -34.092 0.004 28.58 +O(0) 2.677e-015 + O2 1.339e-015 1.351e-015 -14.873 -14.869 0.004 32.25 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -102.831 -102.918 -0.087 21.33 + H2S 0.000e+000 0.000e+000 -102.972 -102.968 0.004 37.25 + S-2 0.000e+000 0.000e+000 -107.965 -108.287 -0.321 (0) +S(6) 1.441e-002 + SO4-2 9.684e-003 4.603e-003 -2.014 -2.337 -0.323 16.05 + CaSO4 4.725e-003 4.767e-003 -2.326 -2.322 0.004 8.32 + HSO4- 2.407e-007 1.989e-007 -6.619 -6.701 -0.083 41.56 + CaHSO4+ 1.357e-008 1.121e-008 -7.868 -7.950 -0.083 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(330 K, 1 atm) + + Anhydrite 0.00 -4.67 -4.67 CaSO4 + Gypsum -0.02 -4.67 -4.64 CaSO4:2H2O + H2(g) -30.95 -34.09 -3.14 H2 + H2O(g) -0.77 -0.00 0.77 H2O + H2S(g) -101.67 -109.61 -7.94 H2S + O2(g) -11.81 -14.87 -3.06 O2 + Sulfur -76.36 -72.15 4.21 S + + +Reaction step 34. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite 0.00 -4.68 -4.68 1.000e+000 1.985e+000 9.854e-001 +Gypsum -0.03 -4.68 -4.65 1.000e+000 0 -1.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.412e-002 1.463e-002 + S 1.412e-002 1.463e-002 + +----------------------------Description of solution---------------------------- + + pH = 6.679 Charge balance + pe = 8.662 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 58 oC) = 3612 + Density (g/cm3) = 0.98608 + Volume (L) = 1.05363 + Activity of water = 1.000 + Ionic strength = 3.802e-002 + Mass of water (kg) = 1.036e+000 + Total alkalinity (eq/kg) = 1.174e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 58.00 + Electrical balance (eq) = -1.232e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 13 + Total H = 1.150124e+002 + Total O = 5.756472e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 5.041e-007 4.132e-007 -6.298 -6.384 -0.086 -3.66 + H+ 2.442e-007 2.094e-007 -6.612 -6.679 -0.067 0.00 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.31 +Ca 1.412e-002 + Ca+2 9.505e-003 4.618e-003 -2.022 -2.336 -0.314 -17.72 + CaSO4 4.613e-003 4.654e-003 -2.336 -2.332 0.004 8.34 + CaHSO4+ 1.384e-008 1.144e-008 -7.859 -7.941 -0.082 (0) + CaOH+ 4.424e-009 3.658e-009 -8.354 -8.437 -0.082 (0) +H(0) 2.170e-034 + H2 1.085e-034 1.095e-034 -33.965 -33.961 0.004 28.58 +O(0) 2.673e-015 + O2 1.337e-015 1.348e-015 -14.874 -14.870 0.004 32.29 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -102.407 -102.494 -0.086 21.32 + H2S 0.000e+000 0.000e+000 -102.543 -102.540 0.004 37.25 + S-2 0.000e+000 0.000e+000 -107.529 -107.849 -0.320 (0) +S(6) 1.412e-002 + SO4-2 9.504e-003 4.535e-003 -2.022 -2.343 -0.321 16.02 + CaSO4 4.613e-003 4.654e-003 -2.336 -2.332 0.004 8.34 + HSO4- 2.493e-007 2.061e-007 -6.603 -6.686 -0.082 41.57 + CaHSO4+ 1.384e-008 1.144e-008 -7.859 -7.941 -0.082 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(331 K, 1 atm) + + Anhydrite 0.00 -4.68 -4.68 CaSO4 + Gypsum -0.03 -4.68 -4.65 CaSO4:2H2O + H2(g) -30.82 -33.96 -3.14 H2 + H2O(g) -0.75 -0.00 0.75 H2O + H2S(g) -101.23 -109.17 -7.94 H2S + O2(g) -11.81 -14.87 -3.06 O2 + Sulfur -76.05 -71.86 4.19 S + + +Reaction step 35. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite 0.00 -4.69 -4.69 1.000e+000 1.986e+000 9.857e-001 +Gypsum -0.04 -4.69 -4.65 1.000e+000 0 -1.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.383e-002 1.433e-002 + S 1.383e-002 1.433e-002 + +----------------------------Description of solution---------------------------- + + pH = 6.669 Charge balance + pe = 8.606 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 59 oC) = 3605 + Density (g/cm3) = 0.98553 + Volume (L) = 1.05415 + Activity of water = 1.000 + Ionic strength = 3.731e-002 + Mass of water (kg) = 1.036e+000 + Total alkalinity (eq/kg) = 1.174e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 59.00 + Electrical balance (eq) = -1.230e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 13 + Total H = 1.150124e+002 + Total O = 5.756354e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 5.192e-007 4.261e-007 -6.285 -6.370 -0.086 -3.68 + H+ 2.500e-007 2.145e-007 -6.602 -6.669 -0.067 0.00 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.31 +Ca 1.383e-002 + Ca+2 9.328e-003 4.548e-003 -2.030 -2.342 -0.312 -17.74 + CaSO4 4.504e-003 4.543e-003 -2.346 -2.343 0.004 8.36 + CaHSO4+ 1.411e-008 1.168e-008 -7.850 -7.932 -0.082 (0) + CaOH+ 4.249e-009 3.517e-009 -8.372 -8.454 -0.082 (0) +H(0) 2.930e-034 + H2 1.465e-034 1.478e-034 -33.834 -33.830 0.004 28.58 +O(0) 2.675e-015 + O2 1.337e-015 1.349e-015 -14.874 -14.870 0.004 32.34 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -101.988 -102.074 -0.086 21.31 + H2S 0.000e+000 0.000e+000 -102.119 -102.115 0.004 37.25 + S-2 0.000e+000 0.000e+000 -107.097 -107.415 -0.318 (0) +S(6) 1.383e-002 + SO4-2 9.328e-003 4.468e-003 -2.030 -2.350 -0.320 15.99 + CaSO4 4.504e-003 4.543e-003 -2.346 -2.343 0.004 8.36 + HSO4- 2.581e-007 2.137e-007 -6.588 -6.670 -0.082 41.58 + CaHSO4+ 1.411e-008 1.168e-008 -7.850 -7.932 -0.082 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(332 K, 1 atm) + + Anhydrite 0.00 -4.69 -4.69 CaSO4 + Gypsum -0.04 -4.69 -4.65 CaSO4:2H2O + H2(g) -30.69 -33.83 -3.14 H2 + H2O(g) -0.73 -0.00 0.73 H2O + H2S(g) -100.80 -108.74 -7.94 H2S + O2(g) -11.81 -14.87 -3.06 O2 + Sulfur -75.74 -71.57 4.17 S + + +Reaction step 36. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite 0.00 -4.71 -4.71 1.000e+000 1.986e+000 9.860e-001 +Gypsum -0.05 -4.71 -4.65 1.000e+000 0 -1.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.355e-002 1.404e-002 + S 1.355e-002 1.404e-002 + +----------------------------Description of solution---------------------------- + + pH = 6.658 Charge balance + pe = 8.550 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 60 oC) = 3597 + Density (g/cm3) = 0.98498 + Volume (L) = 1.05468 + Activity of water = 1.000 + Ionic strength = 3.662e-002 + Mass of water (kg) = 1.036e+000 + Total alkalinity (eq/kg) = 1.174e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 60.00 + Electrical balance (eq) = -1.228e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 13 + Total H = 1.150124e+002 + Total O = 5.756238e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 5.346e-007 4.392e-007 -6.272 -6.357 -0.085 -3.70 + H+ 2.559e-007 2.197e-007 -6.592 -6.658 -0.066 0.00 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.32 +Ca 1.355e-002 + Ca+2 9.155e-003 4.478e-003 -2.038 -2.349 -0.311 -17.76 + CaSO4 4.397e-003 4.434e-003 -2.357 -2.353 0.004 8.37 + CaHSO4+ 1.439e-008 1.192e-008 -7.842 -7.924 -0.082 (0) + CaOH+ 4.081e-009 3.382e-009 -8.389 -8.471 -0.082 (0) +H(0) 3.942e-034 + H2 1.971e-034 1.988e-034 -33.705 -33.702 0.004 28.58 +O(0) 2.685e-015 + O2 1.343e-015 1.354e-015 -14.872 -14.868 0.004 32.38 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -101.574 -101.660 -0.085 21.30 + H2S 0.000e+000 0.000e+000 -101.700 -101.696 0.004 37.26 + S-2 0.000e+000 0.000e+000 -106.671 -106.988 -0.317 (0) +S(6) 1.355e-002 + SO4-2 9.154e-003 4.402e-003 -2.038 -2.356 -0.318 15.95 + CaSO4 4.397e-003 4.434e-003 -2.357 -2.353 0.004 8.37 + HSO4- 2.672e-007 2.214e-007 -6.573 -6.655 -0.082 41.58 + CaHSO4+ 1.439e-008 1.192e-008 -7.842 -7.924 -0.082 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(333 K, 1 atm) + + Anhydrite 0.00 -4.71 -4.71 CaSO4 + Gypsum -0.05 -4.71 -4.65 CaSO4:2H2O + H2(g) -30.56 -33.70 -3.14 H2 + H2O(g) -0.71 -0.00 0.71 H2O + H2S(g) -100.38 -108.32 -7.94 H2S + O2(g) -11.80 -14.87 -3.06 O2 + Sulfur -75.43 -71.28 4.15 S + + +Reaction step 37. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite 0.00 -4.72 -4.72 1.000e+000 1.986e+000 9.862e-001 +Gypsum -0.06 -4.72 -4.66 1.000e+000 0 -1.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.328e-002 1.375e-002 + S 1.328e-002 1.375e-002 + +----------------------------Description of solution---------------------------- + + pH = 6.648 Charge balance + pe = 8.494 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 61 oC) = 3589 + Density (g/cm3) = 0.98443 + Volume (L) = 1.05521 + Activity of water = 1.000 + Ionic strength = 3.594e-002 + Mass of water (kg) = 1.036e+000 + Total alkalinity (eq/kg) = 1.174e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 61.00 + Electrical balance (eq) = -1.226e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 13 + Total H = 1.150124e+002 + Total O = 5.756123e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 5.504e-007 4.527e-007 -6.259 -6.344 -0.085 -3.73 + H+ 2.619e-007 2.250e-007 -6.582 -6.648 -0.066 0.00 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.33 +Ca 1.328e-002 + Ca+2 8.984e-003 4.410e-003 -2.047 -2.356 -0.309 -17.78 + CaSO4 4.291e-003 4.327e-003 -2.367 -2.364 0.004 8.39 + CaHSO4+ 1.466e-008 1.216e-008 -7.834 -7.915 -0.081 (0) + CaOH+ 3.922e-009 3.252e-009 -8.407 -8.488 -0.081 (0) +H(0) 5.308e-034 + H2 2.654e-034 2.676e-034 -33.576 -33.572 0.004 28.58 +O(0) 2.682e-015 + O2 1.341e-015 1.352e-015 -14.873 -14.869 0.004 32.42 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -101.159 -101.244 -0.085 21.29 + H2S 0.000e+000 0.000e+000 -101.279 -101.276 0.004 37.26 + S-2 0.000e+000 0.000e+000 -106.243 -106.558 -0.315 (0) +S(6) 1.328e-002 + SO4-2 8.984e-003 4.336e-003 -2.047 -2.363 -0.316 15.92 + CaSO4 4.291e-003 4.327e-003 -2.367 -2.364 0.004 8.39 + HSO4- 2.766e-007 2.294e-007 -6.558 -6.639 -0.081 41.59 + CaHSO4+ 1.466e-008 1.216e-008 -7.834 -7.915 -0.081 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(334 K, 1 atm) + + Anhydrite 0.00 -4.72 -4.72 CaSO4 + Gypsum -0.06 -4.72 -4.66 CaSO4:2H2O + H2(g) -30.43 -33.57 -3.14 H2 + H2O(g) -0.69 -0.00 0.69 H2O + H2S(g) -99.96 -107.89 -7.94 H2S + O2(g) -11.80 -14.87 -3.07 O2 + Sulfur -75.12 -70.99 4.13 S + + +Reaction step 38. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite 0.00 -4.73 -4.73 1.000e+000 1.987e+000 9.865e-001 +Gypsum -0.07 -4.73 -4.66 1.000e+000 0 -1.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.300e-002 1.347e-002 + S 1.300e-002 1.347e-002 + +----------------------------Description of solution---------------------------- + + pH = 6.638 Charge balance + pe = 8.438 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 62 oC) = 3580 + Density (g/cm3) = 0.98387 + Volume (L) = 1.05576 + Activity of water = 1.000 + Ionic strength = 3.526e-002 + Mass of water (kg) = 1.036e+000 + Total alkalinity (eq/kg) = 1.174e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 62.00 + Electrical balance (eq) = -1.225e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 13 + Total H = 1.150124e+002 + Total O = 5.756010e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 5.665e-007 4.664e-007 -6.247 -6.331 -0.084 -3.75 + H+ 2.679e-007 2.303e-007 -6.572 -6.638 -0.066 0.00 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.34 +Ca 1.300e-002 + Ca+2 8.816e-003 4.343e-003 -2.055 -2.362 -0.308 -17.80 + CaSO4 4.188e-003 4.222e-003 -2.378 -2.375 0.004 8.41 + CaHSO4+ 1.494e-008 1.240e-008 -7.826 -7.906 -0.081 (0) + CaOH+ 3.769e-009 3.128e-009 -8.424 -8.505 -0.081 (0) +H(0) 7.140e-034 + H2 3.570e-034 3.599e-034 -33.447 -33.444 0.004 28.58 +O(0) 2.675e-015 + O2 1.337e-015 1.348e-015 -14.874 -14.870 0.004 32.47 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -100.745 -100.829 -0.084 21.28 + H2S 0.000e+000 0.000e+000 -100.860 -100.856 0.004 37.26 + S-2 0.000e+000 0.000e+000 -105.817 -106.130 -0.313 (0) +S(6) 1.300e-002 + SO4-2 8.816e-003 4.271e-003 -2.055 -2.369 -0.315 15.87 + CaSO4 4.188e-003 4.222e-003 -2.378 -2.375 0.004 8.41 + HSO4- 2.862e-007 2.376e-007 -6.543 -6.624 -0.081 41.59 + CaHSO4+ 1.494e-008 1.240e-008 -7.826 -7.906 -0.081 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(335 K, 1 atm) + + Anhydrite 0.00 -4.73 -4.73 CaSO4 + Gypsum -0.07 -4.73 -4.66 CaSO4:2H2O + H2(g) -30.31 -33.44 -3.14 H2 + H2O(g) -0.67 -0.00 0.67 H2O + H2S(g) -99.53 -107.47 -7.94 H2S + O2(g) -11.80 -14.87 -3.07 O2 + Sulfur -74.82 -70.70 4.11 S + + +Reaction step 39. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite 0.00 -4.75 -4.75 1.000e+000 1.987e+000 9.868e-001 +Gypsum -0.08 -4.75 -4.67 1.000e+000 0 -1.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.274e-002 1.320e-002 + S 1.274e-002 1.320e-002 + +----------------------------Description of solution---------------------------- + + pH = 6.628 Charge balance + pe = 8.383 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 63 oC) = 3570 + Density (g/cm3) = 0.98331 + Volume (L) = 1.05631 + Activity of water = 1.000 + Ionic strength = 3.460e-002 + Mass of water (kg) = 1.036e+000 + Total alkalinity (eq/kg) = 1.174e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 63.00 + Electrical balance (eq) = -1.224e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 13 + Total H = 1.150124e+002 + Total O = 5.755900e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 5.829e-007 4.805e-007 -6.234 -6.318 -0.084 -3.78 + H+ 2.740e-007 2.357e-007 -6.562 -6.628 -0.065 0.00 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.35 +Ca 1.274e-002 + Ca+2 8.650e-003 4.276e-003 -2.063 -2.369 -0.306 -17.82 + CaSO4 4.086e-003 4.119e-003 -2.389 -2.385 0.003 8.42 + CaHSO4+ 1.522e-008 1.265e-008 -7.818 -7.898 -0.080 (0) + CaOH+ 3.623e-009 3.010e-009 -8.441 -8.521 -0.080 (0) +H(0) 9.570e-034 + H2 4.785e-034 4.823e-034 -33.320 -33.317 0.003 28.58 +O(0) 2.678e-015 + O2 1.339e-015 1.350e-015 -14.873 -14.870 0.003 32.51 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -100.336 -100.420 -0.084 21.27 + H2S 0.000e+000 0.000e+000 -100.446 -100.443 0.003 37.26 + S-2 0.000e+000 0.000e+000 -105.396 -105.708 -0.312 (0) +S(6) 1.274e-002 + SO4-2 8.650e-003 4.207e-003 -2.063 -2.376 -0.313 15.83 + CaSO4 4.086e-003 4.119e-003 -2.389 -2.385 0.003 8.42 + HSO4- 2.961e-007 2.460e-007 -6.529 -6.609 -0.080 41.59 + CaHSO4+ 1.522e-008 1.265e-008 -7.818 -7.898 -0.080 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(336 K, 1 atm) + + Anhydrite 0.00 -4.75 -4.75 CaSO4 + Gypsum -0.08 -4.75 -4.67 CaSO4:2H2O + H2(g) -30.18 -33.32 -3.14 H2 + H2O(g) -0.65 -0.00 0.65 H2O + H2S(g) -99.11 -107.05 -7.94 H2S + O2(g) -11.80 -14.87 -3.07 O2 + Sulfur -74.52 -70.42 4.09 S + + +Reaction step 40. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite 0.00 -4.76 -4.76 1.000e+000 1.987e+000 9.871e-001 +Gypsum -0.09 -4.76 -4.67 1.000e+000 0 -1.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.247e-002 1.292e-002 + S 1.247e-002 1.292e-002 + +----------------------------Description of solution---------------------------- + + pH = 6.618 Charge balance + pe = 8.327 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 64 oC) = 3560 + Density (g/cm3) = 0.98274 + Volume (L) = 1.05686 + Activity of water = 1.000 + Ionic strength = 3.395e-002 + Mass of water (kg) = 1.036e+000 + Total alkalinity (eq/kg) = 1.174e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 64.00 + Electrical balance (eq) = -1.222e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 13 + Total H = 1.150124e+002 + Total O = 5.755791e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 5.996e-007 4.948e-007 -6.222 -6.306 -0.083 -3.81 + H+ 2.802e-007 2.411e-007 -6.553 -6.618 -0.065 0.00 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.36 +Ca 1.247e-002 + Ca+2 8.488e-003 4.210e-003 -2.071 -2.376 -0.305 -17.85 + CaSO4 3.986e-003 4.018e-003 -2.399 -2.396 0.003 8.44 + CaHSO4+ 1.550e-008 1.289e-008 -7.810 -7.890 -0.080 (0) + CaOH+ 3.483e-009 2.897e-009 -8.458 -8.538 -0.080 (0) +H(0) 1.282e-033 + H2 6.410e-034 6.460e-034 -33.193 -33.190 0.003 28.58 +O(0) 2.674e-015 + O2 1.337e-015 1.347e-015 -14.874 -14.870 0.003 32.55 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -99.928 -100.011 -0.083 21.25 + H2S 0.000e+000 0.000e+000 -100.033 -100.029 0.003 37.26 + S-2 0.000e+000 0.000e+000 -104.976 -105.286 -0.310 (0) +S(6) 1.247e-002 + SO4-2 8.488e-003 4.143e-003 -2.071 -2.383 -0.311 15.78 + CaSO4 3.986e-003 4.018e-003 -2.399 -2.396 0.003 8.44 + HSO4- 3.062e-007 2.547e-007 -6.514 -6.594 -0.080 41.59 + CaHSO4+ 1.550e-008 1.289e-008 -7.810 -7.890 -0.080 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(337 K, 1 atm) + + Anhydrite 0.00 -4.76 -4.76 CaSO4 + Gypsum -0.09 -4.76 -4.67 CaSO4:2H2O + H2(g) -30.05 -33.19 -3.14 H2 + H2O(g) -0.63 -0.00 0.63 H2O + H2S(g) -98.69 -106.63 -7.93 H2S + O2(g) -11.80 -14.87 -3.08 O2 + Sulfur -74.22 -70.14 4.08 S + + +Reaction step 41. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite 0.00 -4.77 -4.77 1.000e+000 1.987e+000 9.873e-001 +Gypsum -0.10 -4.77 -4.67 1.000e+000 0 -1.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.222e-002 1.266e-002 + S 1.222e-002 1.266e-002 + +----------------------------Description of solution---------------------------- + + pH = 6.608 Charge balance + pe = 8.273 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 65 oC) = 3549 + Density (g/cm3) = 0.98216 + Volume (L) = 1.05743 + Activity of water = 1.000 + Ionic strength = 3.331e-002 + Mass of water (kg) = 1.036e+000 + Total alkalinity (eq/kg) = 1.174e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 65.00 + Electrical balance (eq) = -1.221e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 13 + Total H = 1.150124e+002 + Total O = 5.755684e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 6.167e-007 5.095e-007 -6.210 -6.293 -0.083 -3.84 + H+ 2.864e-007 2.466e-007 -6.543 -6.608 -0.065 0.00 + H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.37 +Ca 1.222e-002 + Ca+2 8.328e-003 4.145e-003 -2.079 -2.382 -0.303 -17.87 + CaSO4 3.888e-003 3.918e-003 -2.410 -2.407 0.003 8.45 + CaHSO4+ 1.578e-008 1.314e-008 -7.802 -7.881 -0.080 (0) + CaOH+ 3.350e-009 2.789e-009 -8.475 -8.555 -0.080 (0) +H(0) 1.711e-033 + H2 8.553e-034 8.619e-034 -33.068 -33.065 0.003 28.58 +O(0) 2.682e-015 + O2 1.341e-015 1.351e-015 -14.873 -14.869 0.003 32.59 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -99.526 -99.609 -0.083 21.24 + H2S 0.000e+000 0.000e+000 -99.625 -99.622 0.003 37.26 + S-2 0.000e+000 0.000e+000 -104.562 -104.870 -0.308 (0) +S(6) 1.222e-002 + SO4-2 8.328e-003 4.080e-003 -2.079 -2.389 -0.310 15.73 + CaSO4 3.888e-003 3.918e-003 -2.410 -2.407 0.003 8.45 + HSO4- 3.167e-007 2.636e-007 -6.499 -6.579 -0.080 41.59 + CaHSO4+ 1.578e-008 1.314e-008 -7.802 -7.881 -0.080 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(338 K, 1 atm) + + Anhydrite 0.00 -4.77 -4.77 CaSO4 + Gypsum -0.10 -4.77 -4.67 CaSO4:2H2O + H2(g) -29.93 -33.06 -3.14 H2 + H2O(g) -0.61 -0.00 0.61 H2O + H2S(g) -98.28 -106.22 -7.93 H2S + O2(g) -11.79 -14.87 -3.08 O2 + Sulfur -73.92 -69.86 4.06 S + + +Reaction step 42. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite 0.00 -4.79 -4.79 1.000e+000 1.988e+000 9.876e-001 +Gypsum -0.11 -4.79 -4.68 1.000e+000 0 -1.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.196e-002 1.239e-002 + S 1.196e-002 1.239e-002 + +----------------------------Description of solution---------------------------- + + pH = 6.598 Charge balance + pe = 8.219 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 66 oC) = 3537 + Density (g/cm3) = 0.98158 + Volume (L) = 1.05800 + Activity of water = 1.000 + Ionic strength = 3.268e-002 + Mass of water (kg) = 1.036e+000 + Total alkalinity (eq/kg) = 1.174e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 66.00 + Electrical balance (eq) = -1.220e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 13 + Total H = 1.150124e+002 + Total O = 5.755579e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 6.341e-007 5.244e-007 -6.198 -6.280 -0.082 -3.87 + H+ 2.927e-007 2.522e-007 -6.534 -6.598 -0.065 0.00 + H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.38 +Ca 1.196e-002 + Ca+2 8.171e-003 4.081e-003 -2.088 -2.389 -0.301 -17.89 + CaSO4 3.793e-003 3.821e-003 -2.421 -2.418 0.003 8.47 + CaHSO4+ 1.606e-008 1.338e-008 -7.794 -7.873 -0.079 (0) + CaOH+ 3.222e-009 2.685e-009 -8.492 -8.571 -0.079 (0) +H(0) 2.280e-033 + H2 1.140e-033 1.149e-033 -32.943 -32.940 0.003 28.58 +O(0) 2.686e-015 + O2 1.343e-015 1.353e-015 -14.872 -14.869 0.003 32.63 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -99.126 -99.208 -0.082 21.22 + H2S 0.000e+000 0.000e+000 -99.220 -99.216 0.003 37.27 + S-2 0.000e+000 0.000e+000 -104.149 -104.456 -0.307 (0) +S(6) 1.196e-002 + SO4-2 8.170e-003 4.018e-003 -2.088 -2.396 -0.308 15.68 + CaSO4 3.793e-003 3.821e-003 -2.421 -2.418 0.003 8.47 + HSO4- 3.274e-007 2.728e-007 -6.485 -6.564 -0.079 41.59 + CaHSO4+ 1.606e-008 1.338e-008 -7.794 -7.873 -0.079 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(339 K, 1 atm) + + Anhydrite 0.00 -4.79 -4.79 CaSO4 + Gypsum -0.11 -4.79 -4.68 CaSO4:2H2O + H2(g) -29.80 -32.94 -3.14 H2 + H2O(g) -0.59 -0.00 0.59 H2O + H2S(g) -97.87 -105.81 -7.93 H2S + O2(g) -11.79 -14.87 -3.08 O2 + Sulfur -73.62 -69.58 4.04 S + + +Reaction step 43. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite 0.00 -4.80 -4.80 1.000e+000 1.988e+000 9.879e-001 +Gypsum -0.12 -4.80 -4.68 1.000e+000 0 -1.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.171e-002 1.214e-002 + S 1.171e-002 1.214e-002 + +----------------------------Description of solution---------------------------- + + pH = 6.589 Charge balance + pe = 8.164 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 67 oC) = 3525 + Density (g/cm3) = 0.98100 + Volume (L) = 1.05858 + Activity of water = 1.000 + Ionic strength = 3.206e-002 + Mass of water (kg) = 1.036e+000 + Total alkalinity (eq/kg) = 1.174e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 67.00 + Electrical balance (eq) = -1.219e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 13 + Total H = 1.150124e+002 + Total O = 5.755476e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 6.519e-007 5.397e-007 -6.186 -6.268 -0.082 -3.90 + H+ 2.990e-007 2.578e-007 -6.524 -6.589 -0.064 0.00 + H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.39 +Ca 1.171e-002 + Ca+2 8.016e-003 4.018e-003 -2.096 -2.396 -0.300 -17.92 + CaSO4 3.699e-003 3.726e-003 -2.432 -2.429 0.003 8.48 + CaHSO4+ 1.635e-008 1.363e-008 -7.787 -7.865 -0.079 (0) + CaOH+ 3.100e-009 2.586e-009 -8.509 -8.587 -0.079 (0) +H(0) 3.043e-033 + H2 1.522e-033 1.533e-033 -32.818 -32.814 0.003 28.58 +O(0) 2.675e-015 + O2 1.337e-015 1.347e-015 -14.874 -14.871 0.003 32.67 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -98.723 -98.805 -0.082 21.21 + H2S 0.000e+000 0.000e+000 -98.811 -98.808 0.003 37.27 + S-2 0.000e+000 0.000e+000 -103.734 -104.039 -0.305 (0) +S(6) 1.171e-002 + SO4-2 8.015e-003 3.957e-003 -2.096 -2.403 -0.307 15.62 + CaSO4 3.699e-003 3.726e-003 -2.432 -2.429 0.003 8.48 + HSO4- 3.384e-007 2.823e-007 -6.471 -6.549 -0.079 41.59 + CaHSO4+ 1.635e-008 1.363e-008 -7.787 -7.865 -0.079 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(340 K, 1 atm) + + Anhydrite 0.00 -4.80 -4.80 CaSO4 + Gypsum -0.12 -4.80 -4.68 CaSO4:2H2O + H2(g) -29.68 -32.81 -3.14 H2 + H2O(g) -0.57 -0.00 0.57 H2O + H2S(g) -97.46 -105.39 -7.93 H2S + O2(g) -11.79 -14.87 -3.08 O2 + Sulfur -73.32 -69.30 4.02 S + + +Reaction step 44. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite 0.00 -4.81 -4.81 1.000e+000 1.988e+000 9.881e-001 +Gypsum -0.13 -4.81 -4.69 1.000e+000 0 -1.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.147e-002 1.188e-002 + S 1.147e-002 1.188e-002 + +----------------------------Description of solution---------------------------- + + pH = 6.579 Charge balance + pe = 8.110 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 68 oC) = 3512 + Density (g/cm3) = 0.98041 + Volume (L) = 1.05916 + Activity of water = 1.000 + Ionic strength = 3.145e-002 + Mass of water (kg) = 1.036e+000 + Total alkalinity (eq/kg) = 1.174e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 68.00 + Electrical balance (eq) = -1.218e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 13 + Total H = 1.150124e+002 + Total O = 5.755375e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 6.700e-007 5.553e-007 -6.174 -6.255 -0.082 -3.93 + H+ 3.054e-007 2.634e-007 -6.515 -6.579 -0.064 0.00 + H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.40 +Ca 1.147e-002 + Ca+2 7.864e-003 3.955e-003 -2.104 -2.403 -0.298 -17.95 + CaSO4 3.606e-003 3.633e-003 -2.443 -2.440 0.003 8.50 + CaHSO4+ 1.663e-008 1.388e-008 -7.779 -7.858 -0.078 (0) + CaOH+ 2.984e-009 2.491e-009 -8.525 -8.604 -0.078 (0) +H(0) 4.050e-033 + H2 2.025e-033 2.040e-033 -32.694 -32.690 0.003 28.58 +O(0) 2.670e-015 + O2 1.335e-015 1.345e-015 -14.874 -14.871 0.003 32.71 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -98.325 -98.406 -0.082 21.19 + H2S 0.000e+000 0.000e+000 -98.407 -98.404 0.003 37.27 + S-2 0.000e+000 0.000e+000 -103.323 -103.627 -0.304 (0) +S(6) 1.147e-002 + SO4-2 7.863e-003 3.896e-003 -2.104 -2.409 -0.305 15.56 + CaSO4 3.606e-003 3.633e-003 -2.443 -2.440 0.003 8.50 + HSO4- 3.498e-007 2.920e-007 -6.456 -6.535 -0.078 41.59 + CaHSO4+ 1.663e-008 1.388e-008 -7.779 -7.858 -0.078 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(341 K, 1 atm) + + Anhydrite 0.00 -4.81 -4.81 CaSO4 + Gypsum -0.13 -4.81 -4.69 CaSO4:2H2O + H2(g) -29.55 -32.69 -3.14 H2 + H2O(g) -0.55 -0.00 0.55 H2O + H2S(g) -97.05 -104.99 -7.93 H2S + O2(g) -11.79 -14.87 -3.08 O2 + Sulfur -73.03 -69.03 4.00 S + + +Reaction step 45. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite 0.00 -4.83 -4.83 1.000e+000 1.988e+000 9.884e-001 +Gypsum -0.14 -4.83 -4.69 1.000e+000 0 -1.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.123e-002 1.163e-002 + S 1.123e-002 1.163e-002 + +----------------------------Description of solution---------------------------- + + pH = 6.570 Charge balance + pe = 8.057 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 69 oC) = 3499 + Density (g/cm3) = 0.97981 + Volume (L) = 1.05975 + Activity of water = 1.000 + Ionic strength = 3.086e-002 + Mass of water (kg) = 1.036e+000 + Total alkalinity (eq/kg) = 1.174e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 69.00 + Electrical balance (eq) = -1.218e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 13 + Total H = 1.150124e+002 + Total O = 5.755276e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 6.884e-007 5.712e-007 -6.162 -6.243 -0.081 -3.97 + H+ 3.118e-007 2.692e-007 -6.506 -6.570 -0.064 0.00 + H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.42 +Ca 1.123e-002 + Ca+2 7.714e-003 3.893e-003 -2.113 -2.410 -0.297 -17.97 + CaSO4 3.516e-003 3.541e-003 -2.454 -2.451 0.003 8.51 + CaHSO4+ 1.692e-008 1.413e-008 -7.772 -7.850 -0.078 (0) + CaOH+ 2.872e-009 2.400e-009 -8.542 -8.620 -0.078 (0) +H(0) 5.355e-033 + H2 2.677e-033 2.696e-033 -32.572 -32.569 0.003 28.58 +O(0) 2.691e-015 + O2 1.345e-015 1.355e-015 -14.871 -14.868 0.003 32.75 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -97.937 -98.018 -0.081 21.17 + H2S 0.000e+000 0.000e+000 -98.014 -98.011 0.003 37.27 + S-2 0.000e+000 0.000e+000 -102.923 -103.225 -0.302 (0) +S(6) 1.123e-002 + SO4-2 7.714e-003 3.837e-003 -2.113 -2.416 -0.303 15.50 + CaSO4 3.516e-003 3.541e-003 -2.454 -2.451 0.003 8.51 + HSO4- 3.614e-007 3.019e-007 -6.442 -6.520 -0.078 41.58 + CaHSO4+ 1.692e-008 1.413e-008 -7.772 -7.850 -0.078 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(342 K, 1 atm) + + Anhydrite 0.00 -4.83 -4.83 CaSO4 + Gypsum -0.14 -4.83 -4.69 CaSO4:2H2O + H2(g) -29.43 -32.57 -3.14 H2 + H2O(g) -0.53 -0.00 0.53 H2O + H2S(g) -96.66 -104.59 -7.93 H2S + O2(g) -11.78 -14.87 -3.09 O2 + Sulfur -72.74 -68.76 3.99 S + + +Reaction step 46. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite 0.00 -4.84 -4.84 1.000e+000 1.989e+000 9.886e-001 +Gypsum -0.15 -4.84 -4.69 1.000e+000 0 -1.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.099e-002 1.139e-002 + S 1.099e-002 1.139e-002 + +----------------------------Description of solution---------------------------- + + pH = 6.561 Charge balance + pe = 8.003 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 70 oC) = 3485 + Density (g/cm3) = 0.97921 + Volume (L) = 1.06035 + Activity of water = 1.000 + Ionic strength = 3.027e-002 + Mass of water (kg) = 1.036e+000 + Total alkalinity (eq/kg) = 1.174e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 70.00 + Electrical balance (eq) = -1.217e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 13 + Total H = 1.150124e+002 + Total O = 5.755178e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 7.072e-007 5.874e-007 -6.150 -6.231 -0.081 -4.00 + H+ 3.183e-007 2.749e-007 -6.497 -6.561 -0.064 0.00 + H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.43 +Ca 1.099e-002 + Ca+2 7.567e-003 3.832e-003 -2.121 -2.417 -0.295 -18.00 + CaSO4 3.428e-003 3.452e-003 -2.465 -2.462 0.003 8.53 + CaHSO4+ 1.720e-008 1.438e-008 -7.764 -7.842 -0.078 (0) + CaOH+ 2.765e-009 2.312e-009 -8.558 -8.636 -0.078 (0) +H(0) 7.102e-033 + H2 3.551e-033 3.576e-033 -32.450 -32.447 0.003 28.58 +O(0) 2.686e-015 + O2 1.343e-015 1.353e-015 -14.872 -14.869 0.003 32.79 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -97.543 -97.624 -0.081 21.15 + H2S 0.000e+000 0.000e+000 -97.615 -97.612 0.003 37.27 + S-2 0.000e+000 0.000e+000 -102.518 -102.818 -0.300 (0) +S(6) 1.099e-002 + SO4-2 7.567e-003 3.778e-003 -2.121 -2.423 -0.302 15.43 + CaSO4 3.428e-003 3.452e-003 -2.465 -2.462 0.003 8.53 + HSO4- 3.733e-007 3.122e-007 -6.428 -6.506 -0.078 41.58 + CaHSO4+ 1.720e-008 1.438e-008 -7.764 -7.842 -0.078 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(343 K, 1 atm) + + Anhydrite 0.00 -4.84 -4.84 CaSO4 + Gypsum -0.15 -4.84 -4.69 CaSO4:2H2O + H2(g) -29.31 -32.45 -3.14 H2 + H2O(g) -0.52 -0.00 0.51 H2O + H2S(g) -96.25 -104.18 -7.93 H2S + O2(g) -11.78 -14.87 -3.09 O2 + Sulfur -72.45 -68.48 3.97 S + + +Reaction step 47. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite 0.00 -4.85 -4.85 1.000e+000 1.989e+000 9.888e-001 +Gypsum -0.15 -4.85 -4.70 1.000e+000 0 -1.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.076e-002 1.115e-002 + S 1.076e-002 1.115e-002 + +----------------------------Description of solution---------------------------- + + pH = 6.552 Charge balance + pe = 7.948 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 71 oC) = 3470 + Density (g/cm3) = 0.97861 + Volume (L) = 1.06096 + Activity of water = 1.000 + Ionic strength = 2.969e-002 + Mass of water (kg) = 1.036e+000 + Total alkalinity (eq/kg) = 1.174e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 71.00 + Electrical balance (eq) = -1.217e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 17 + Total H = 1.150124e+002 + Total O = 5.755082e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 7.264e-007 6.040e-007 -6.139 -6.219 -0.080 -4.04 + H+ 3.249e-007 2.808e-007 -6.488 -6.552 -0.063 0.00 + H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.44 +Ca 1.076e-002 + Ca+2 7.423e-003 3.772e-003 -2.129 -2.423 -0.294 -18.03 + CaSO4 3.341e-003 3.364e-003 -2.476 -2.473 0.003 8.54 + CaHSO4+ 1.748e-008 1.464e-008 -7.757 -7.835 -0.077 (0) + CaOH+ 2.663e-009 2.229e-009 -8.575 -8.652 -0.077 (0) +H(0) 9.463e-033 + H2 4.731e-033 4.764e-033 -32.325 -32.322 0.003 28.58 +O(0) 2.648e-015 + O2 1.324e-015 1.333e-015 -14.878 -14.875 0.003 32.83 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -97.141 -97.222 -0.080 21.12 + H2S 0.000e+000 0.000e+000 -97.207 -97.204 0.003 37.27 + S-2 0.000e+000 0.000e+000 -102.104 -102.402 -0.299 (0) +S(6) 1.076e-002 + SO4-2 7.422e-003 3.719e-003 -2.129 -2.430 -0.300 15.36 + CaSO4 3.341e-003 3.364e-003 -2.476 -2.473 0.003 8.54 + HSO4- 3.856e-007 3.227e-007 -6.414 -6.491 -0.077 41.57 + CaHSO4+ 1.748e-008 1.464e-008 -7.757 -7.835 -0.077 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(344 K, 1 atm) + + Anhydrite 0.00 -4.85 -4.85 CaSO4 + Gypsum -0.15 -4.85 -4.70 CaSO4:2H2O + H2(g) -29.19 -32.32 -3.14 H2 + H2O(g) -0.50 -0.00 0.50 H2O + H2S(g) -95.84 -103.77 -7.93 H2S + O2(g) -11.78 -14.88 -3.09 O2 + Sulfur -72.16 -68.20 3.95 S + + +Reaction step 48. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite 0.00 -4.87 -4.87 1.000e+000 1.989e+000 9.891e-001 +Gypsum -0.16 -4.87 -4.70 1.000e+000 0 -1.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.054e-002 1.092e-002 + S 1.054e-002 1.092e-002 + +----------------------------Description of solution---------------------------- + + pH = 6.543 Charge balance + pe = 7.895 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 72 oC) = 3455 + Density (g/cm3) = 0.97800 + Volume (L) = 1.06157 + Activity of water = 1.000 + Ionic strength = 2.912e-002 + Mass of water (kg) = 1.036e+000 + Total alkalinity (eq/kg) = 1.174e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 72.00 + Electrical balance (eq) = -1.217e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 17 + Total H = 1.150124e+002 + Total O = 5.754988e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 7.459e-007 6.209e-007 -6.127 -6.207 -0.080 -4.08 + H+ 3.314e-007 2.866e-007 -6.480 -6.543 -0.063 0.00 + H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.45 +Ca 1.054e-002 + Ca+2 7.281e-003 3.713e-003 -2.138 -2.430 -0.292 -18.06 + CaSO4 3.256e-003 3.278e-003 -2.487 -2.484 0.003 8.55 + CaHSO4+ 1.777e-008 1.489e-008 -7.750 -7.827 -0.077 (0) + CaOH+ 2.565e-009 2.149e-009 -8.591 -8.668 -0.077 (0) +H(0) 1.250e-032 + H2 6.251e-033 6.293e-033 -32.204 -32.201 0.003 28.58 +O(0) 2.647e-015 + O2 1.324e-015 1.332e-015 -14.878 -14.875 0.003 32.87 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -96.754 -96.834 -0.080 21.10 + H2S 0.000e+000 0.000e+000 -96.814 -96.811 0.003 37.27 + S-2 0.000e+000 0.000e+000 -101.704 -102.001 -0.297 (0) +S(6) 1.054e-002 + SO4-2 7.280e-003 3.662e-003 -2.138 -2.436 -0.298 15.29 + CaSO4 3.256e-003 3.278e-003 -2.487 -2.484 0.003 8.55 + HSO4- 3.981e-007 3.336e-007 -6.400 -6.477 -0.077 41.56 + CaHSO4+ 1.777e-008 1.489e-008 -7.750 -7.827 -0.077 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(345 K, 1 atm) + + Anhydrite 0.00 -4.87 -4.87 CaSO4 + Gypsum -0.16 -4.87 -4.70 CaSO4:2H2O + H2(g) -29.07 -32.20 -3.13 H2 + H2O(g) -0.48 -0.00 0.48 H2O + H2S(g) -95.44 -103.38 -7.93 H2S + O2(g) -11.78 -14.88 -3.09 O2 + Sulfur -71.87 -67.94 3.93 S + + +Reaction step 49. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite 0.00 -4.88 -4.88 1.000e+000 1.989e+000 9.893e-001 +Gypsum -0.17 -4.88 -4.71 1.000e+000 0 -1.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.031e-002 1.069e-002 + S 1.031e-002 1.069e-002 + +----------------------------Description of solution---------------------------- + + pH = 6.534 Charge balance + pe = 7.843 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 73 oC) = 3440 + Density (g/cm3) = 0.97739 + Volume (L) = 1.06219 + Activity of water = 1.000 + Ionic strength = 2.856e-002 + Mass of water (kg) = 1.036e+000 + Total alkalinity (eq/kg) = 1.174e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 73.00 + Electrical balance (eq) = -1.217e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 17 + Total H = 1.150124e+002 + Total O = 5.754896e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 7.658e-007 6.382e-007 -6.116 -6.195 -0.079 -4.12 + H+ 3.381e-007 2.926e-007 -6.471 -6.534 -0.063 0.00 + H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.46 +Ca 1.031e-002 + Ca+2 7.141e-003 3.654e-003 -2.146 -2.437 -0.291 -18.09 + CaSO4 3.173e-003 3.194e-003 -2.499 -2.496 0.003 8.57 + CaHSO4+ 1.806e-008 1.514e-008 -7.743 -7.820 -0.076 (0) + CaOH+ 2.471e-009 2.072e-009 -8.607 -8.684 -0.076 (0) +H(0) 1.648e-032 + H2 8.238e-033 8.292e-033 -32.084 -32.081 0.003 28.58 +O(0) 2.650e-015 + O2 1.325e-015 1.334e-015 -14.878 -14.875 0.003 32.91 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -96.370 -96.449 -0.079 21.08 + H2S 0.000e+000 0.000e+000 -96.424 -96.421 0.003 37.28 + S-2 0.000e+000 0.000e+000 -101.308 -101.604 -0.296 (0) +S(6) 1.031e-002 + SO4-2 7.141e-003 3.605e-003 -2.146 -2.443 -0.297 15.21 + CaSO4 3.173e-003 3.194e-003 -2.499 -2.496 0.003 8.57 + HSO4- 4.110e-007 3.447e-007 -6.386 -6.463 -0.076 41.55 + CaHSO4+ 1.806e-008 1.514e-008 -7.743 -7.820 -0.076 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(346 K, 1 atm) + + Anhydrite 0.00 -4.88 -4.88 CaSO4 + Gypsum -0.17 -4.88 -4.71 CaSO4:2H2O + H2(g) -28.95 -32.08 -3.13 H2 + H2O(g) -0.46 -0.00 0.46 H2O + H2S(g) -95.05 -102.98 -7.93 H2S + O2(g) -11.78 -14.87 -3.09 O2 + Sulfur -71.58 -67.67 3.92 S + + +Reaction step 50. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite 0.00 -4.89 -4.89 1.000e+000 1.990e+000 9.895e-001 +Gypsum -0.18 -4.89 -4.71 1.000e+000 0 -1.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 1.010e-002 1.046e-002 + S 1.010e-002 1.046e-002 + +----------------------------Description of solution---------------------------- + + pH = 6.525 Charge balance + pe = 7.821 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 74 oC) = 3423 + Density (g/cm3) = 0.97677 + Volume (L) = 1.06282 + Activity of water = 1.000 + Ionic strength = 2.802e-002 + Mass of water (kg) = 1.036e+000 + Total alkalinity (eq/kg) = 1.174e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 74.00 + Electrical balance (eq) = -1.217e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 17 + Total H = 1.150124e+002 + Total O = 5.754806e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 7.861e-007 6.558e-007 -6.105 -6.183 -0.079 -4.16 + H+ 3.448e-007 2.985e-007 -6.462 -6.525 -0.063 0.00 + H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.47 +Ca 1.010e-002 + Ca+2 7.004e-003 3.596e-003 -2.155 -2.444 -0.289 -18.12 + CaSO4 3.092e-003 3.112e-003 -2.510 -2.507 0.003 8.58 + CaHSO4+ 1.834e-008 1.540e-008 -7.737 -7.813 -0.076 (0) + CaOH+ 2.381e-009 1.999e-009 -8.623 -8.699 -0.076 (0) +H(0) 1.884e-032 + H2 9.421e-033 9.482e-033 -32.026 -32.023 0.003 28.58 +O(0) 3.512e-015 + O2 1.756e-015 1.767e-015 -14.755 -14.753 0.003 32.95 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -96.232 -96.311 -0.079 21.05 + H2S 0.000e+000 0.000e+000 -96.280 -96.277 0.003 37.28 + S-2 0.000e+000 0.000e+000 -101.158 -101.452 -0.294 (0) +S(6) 1.010e-002 + SO4-2 7.004e-003 3.549e-003 -2.155 -2.450 -0.295 15.13 + CaSO4 3.092e-003 3.112e-003 -2.510 -2.507 0.003 8.58 + HSO4- 4.242e-007 3.561e-007 -6.372 -6.448 -0.076 41.54 + CaHSO4+ 1.834e-008 1.540e-008 -7.737 -7.813 -0.076 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(347 K, 1 atm) + + Anhydrite 0.00 -4.89 -4.89 CaSO4 + Gypsum -0.18 -4.89 -4.71 CaSO4:2H2O + H2(g) -28.89 -32.02 -3.13 H2 + H2O(g) -0.44 -0.00 0.44 H2O + H2S(g) -94.90 -102.84 -7.93 H2S + O2(g) -11.66 -14.75 -3.10 O2 + Sulfur -71.49 -67.59 3.90 S + + +Reaction step 51. + +Using solution 1. Pure water +Using pure phase assemblage 1. +Using temperature 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Anhydrite 0.00 -4.91 -4.91 1.000e+000 1.990e+000 9.898e-001 +Gypsum -0.19 -4.91 -4.72 1.000e+000 0 -1.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Ca 9.882e-003 1.024e-002 + S 9.882e-003 1.024e-002 + +----------------------------Description of solution---------------------------- + + pH = 6.516 Charge balance + pe = 7.763 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 3407 + Density (g/cm3) = 0.97614 + Volume (L) = 1.06345 + Activity of water = 1.000 + Ionic strength = 2.748e-002 + Mass of water (kg) = 1.036e+000 + Total alkalinity (eq/kg) = 1.174e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 75.00 + Electrical balance (eq) = -1.208e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 13 + Total H = 1.150124e+002 + Total O = 5.754717e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 8.067e-007 6.737e-007 -6.093 -6.172 -0.078 -4.20 + H+ 3.515e-007 3.046e-007 -6.454 -6.516 -0.062 0.00 + H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.48 +Ca 9.882e-003 + Ca+2 6.869e-003 3.539e-003 -2.163 -2.451 -0.288 -18.15 + CaSO4 3.012e-003 3.031e-003 -2.521 -2.518 0.003 8.59 + CaHSO4+ 1.863e-008 1.565e-008 -7.730 -7.805 -0.076 (0) + CaOH+ 2.295e-009 1.928e-009 -8.639 -8.715 -0.076 (0) +H(0) 2.533e-032 + H2 1.266e-032 1.274e-032 -31.897 -31.895 0.003 28.58 +O(0) 3.359e-015 + O2 1.680e-015 1.690e-015 -14.775 -14.772 0.003 32.99 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -95.813 -95.892 -0.078 21.03 + H2S 0.000e+000 0.000e+000 -95.855 -95.853 0.003 37.28 + S-2 0.000e+000 0.000e+000 -100.727 -101.020 -0.293 (0) +S(6) 9.882e-003 + SO4-2 6.869e-003 3.493e-003 -2.163 -2.457 -0.294 15.05 + CaSO4 3.012e-003 3.031e-003 -2.521 -2.518 0.003 8.59 + HSO4- 4.377e-007 3.678e-007 -6.359 -6.434 -0.076 41.53 + CaHSO4+ 1.863e-008 1.565e-008 -7.730 -7.805 -0.076 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(348 K, 1 atm) + + Anhydrite 0.00 -4.91 -4.91 CaSO4 + Gypsum -0.19 -4.91 -4.72 CaSO4:2H2O + H2(g) -28.76 -31.89 -3.13 H2 + H2O(g) -0.42 -0.00 0.42 H2O + H2S(g) -94.48 -102.41 -7.93 H2S + O2(g) -11.67 -14.77 -3.10 O2 + Sulfur -71.18 -67.29 3.88 S + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + +------------------------------- +End of Run after 0.694 Seconds. +------------------------------- + diff --git a/phreeqc3-examples/examples_pc/ex2.sel b/phreeqc3-examples/examples_pc/ex2.sel new file mode 100644 index 00000000..6e0ee831 --- /dev/null +++ b/phreeqc3-examples/examples_pc/ex2.sel @@ -0,0 +1,53 @@ + sim state soln dist_x time step pH pe temp si_anhydrite si_gypsum + 1 i_soln 1 -99 -99 -99 7 4 25.000 -999.9990 -999.9990 + 1 react 1 -99 0 1 7.06615 10.7445 25.000 -0.3030 0.0000 + 1 react 1 -99 0 2 7.05248 10.6757 26.000 -0.2923 0.0000 + 1 react 1 -99 0 3 7.03891 10.6072 27.000 -0.2815 0.0000 + 1 react 1 -99 0 4 7.02545 10.5399 28.000 -0.2709 0.0000 + 1 react 1 -99 0 5 7.0121 10.4711 29.000 -0.2602 0.0000 + 1 react 1 -99 0 6 6.99887 10.4041 30.000 -0.2496 0.0000 + 1 react 1 -99 0 7 6.98575 10.3372 31.000 -0.2391 0.0000 + 1 react 1 -99 0 8 6.97276 10.2716 32.000 -0.2286 0.0000 + 1 react 1 -99 0 9 6.95989 10.2057 33.000 -0.2181 0.0000 + 1 react 1 -99 0 10 6.94715 10.1395 34.000 -0.2076 0.0000 + 1 react 1 -99 0 11 6.93455 -2.37498 35.000 -0.1972 0.0000 + 1 react 1 -99 0 12 6.92207 10.0097 36.000 -0.1868 0.0000 + 1 react 1 -99 0 13 6.90973 9.97671 37.000 -0.1765 0.0000 + 1 react 1 -99 0 14 6.89753 9.88097 38.000 -0.1662 0.0000 + 1 react 1 -99 0 15 6.88547 9.81716 39.000 -0.1559 0.0000 + 1 react 1 -99 0 16 6.87354 9.75364 40.000 -0.1457 0.0000 + 1 react 1 -99 0 17 6.86176 9.69064 41.000 -0.1355 0.0000 + 1 react 1 -99 0 18 6.85012 9.6285 42.000 -0.1254 0.0000 + 1 react 1 -99 0 19 6.83862 9.56563 43.000 -0.1152 0.0000 + 1 react 1 -99 0 20 6.82726 9.50396 44.000 -0.1052 0.0000 + 1 react 1 -99 0 21 6.81604 9.4425 45.000 -0.0951 0.0000 + 1 react 1 -99 0 22 6.80497 9.38156 46.000 -0.0851 0.0000 + 1 react 1 -99 0 23 6.79404 9.31794 47.000 -0.0751 0.0000 + 1 react 1 -99 0 24 6.78325 9.25824 48.000 -0.0651 0.0000 + 1 react 1 -99 0 25 6.77261 9.22701 49.000 -0.0552 0.0000 + 1 react 1 -99 0 26 6.76211 9.13633 50.000 -0.0453 0.0000 + 1 react 1 -99 0 27 6.75175 9.0763 51.000 -0.0355 0.0000 + 1 react 1 -99 0 28 6.74153 9.01851 52.000 -0.0257 0.0000 + 1 react 1 -99 0 29 6.73146 8.95914 53.000 -0.0159 0.0000 + 1 react 1 -99 0 30 6.72153 -1.62782 54.000 -0.0061 0.0000 + 1 react 1 -99 0 31 6.71125 8.78989 55.000 0.0000 -0.0036 + 1 react 1 -99 0 32 6.70039 8.79381 56.000 0.0000 -0.0133 + 1 react 1 -99 0 33 6.68965 8.71903 57.000 0.0000 -0.0229 + 1 react 1 -99 0 34 6.67903 8.66211 58.000 0.0000 -0.0325 + 1 react 1 -99 0 35 6.66853 8.60569 59.000 0.0000 -0.0421 + 1 react 1 -99 0 36 6.65815 8.54994 60.000 0.0000 -0.0517 + 1 react 1 -99 0 37 6.64789 8.49391 61.000 0.0000 -0.0612 + 1 react 1 -99 0 38 6.63774 8.43798 62.000 0.0000 -0.0707 + 1 react 1 -99 0 39 6.62771 8.38274 63.000 0.0000 -0.0802 + 1 react 1 -99 0 40 6.6178 8.3275 64.000 0.0000 -0.0896 + 1 react 1 -99 0 41 6.608 8.273 65.000 0.0000 -0.0990 + 1 react 1 -99 0 42 6.59833 8.21862 66.000 0.0000 -0.1084 + 1 react 1 -99 0 43 6.58876 8.16388 67.000 0.0000 -0.1177 + 1 react 1 -99 0 44 6.57931 8.10967 68.000 0.0000 -0.1270 + 1 react 1 -99 0 45 6.56998 8.05673 69.000 0.0000 -0.1363 + 1 react 1 -99 0 46 6.56075 8.00303 70.000 0.0000 -0.1456 + 1 react 1 -99 0 47 6.55165 7.94821 71.000 0.0000 -0.1548 + 1 react 1 -99 0 48 6.54265 7.89515 72.000 0.0000 -0.1640 + 1 react 1 -99 0 49 6.53376 7.8425 73.000 0.0000 -0.1732 + 1 react 1 -99 0 50 6.52499 7.82056 74.000 0.0000 -0.1823 + 1 react 1 -99 0 51 6.51633 7.76344 75.000 0.0000 -0.1914 diff --git a/phreeqc3-examples/examples_pc/ex20a.out b/phreeqc3-examples/examples_pc/ex20a.out new file mode 100644 index 00000000..3ae2f3e5 --- /dev/null +++ b/phreeqc3-examples/examples_pc/ex20a.out @@ -0,0 +1,452 @@ + Input file: ..\examples\ex20a + Output file: ex20a.out +Database file: ..\database\iso.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + SOLUTION_MASTER_SPECIES + ISOTOPES + ISOTOPE_RATIOS + ISOTOPE_ALPHAS + NAMED_EXPRESSIONS + CALCULATE_VALUES + CALCULATE_VALUES + SOLUTION_SPECIES + PHASES +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Example 20A.--Calculate carbonate solid solution + PRINT + censor_species 1e-006 + SOLUTION 1 # water to find composition of marine carbonate + pH 8.2 + Na 1 charge + Ca 10 Calcite 0 + C 2 + [13C] 0 # permil + [14C] 0 # pmc + D 0 # permil + [18O] 0 # permil + END +----- +TITLE +----- + + Example 20A.--Calculate carbonate solid solution + +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. + +-----------------------------------Isotopes------------------------------------ + + Isotope Molality Moles Ratio Units + + H 1.10997e+002 1.10997e+002 + D 1.72889e-002 1.72889e-002 0.00000e+000 permil + T 0.00000e+000 0.00000e+000 0.00000e+000 TU + + C 1.97789e-003 1.97789e-003 + [13C] 2.21132e-005 2.21132e-005 0.00000e+000 permil + [14C] 0.00000e+000 0.00000e+000 0.00000e+000 pmc + + O 5.54011e+001 5.54011e+001 + [18O] 1.11090e-001 1.11090e-001 0.00000e+000 permil + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 2.000e-003 2.000e-003 + Ca 3.091e-004 3.091e-004 Equilibrium with Calcite + Na 1.380e-003 1.380e-003 Charge balance + +----------------------------Description of solution---------------------------- + + pH = 8.200 + pe = 4.000 + Activity of water = 1.000 + Ionic strength = 2.294e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.998e-003 + Total CO2 (mol/kg) = 2.000e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 1.667e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 8 + Total H = 1.109971e+002 + Total O = 5.540110e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.673e-006 1.586e-006 -5.776 -5.800 -0.023 (0) + H3O+ 6.628e-009 6.310e-009 -8.179 -8.200 -0.021 (0) + H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -77.792 -77.792 0.000 (0) +C(4) 2.000e-003 + HCO3- 1.944e-003 1.844e-003 -2.711 -2.734 -0.023 (0) + CO2 2.615e-005 2.616e-005 -4.583 -4.582 0.000 (0) + CO3-2 1.693e-005 1.371e-005 -4.771 -4.863 -0.092 (0) + CaHCO3+ 5.989e-006 5.687e-006 -5.223 -5.245 -0.023 (0) + CaCO3 5.562e-006 5.565e-006 -5.255 -5.255 0.000 (0) + NaHCO3 1.355e-006 1.356e-006 -5.868 -5.868 0.000 (0) + NaCO3- 3.519e-007 3.338e-007 -6.454 -6.477 -0.023 (0) +Ca 3.091e-004 + Ca+2 2.975e-004 2.417e-004 -3.527 -3.617 -0.090 (0) + CaHCO3+ 5.989e-006 5.687e-006 -5.223 -5.245 -0.023 (0) + CaCO3 5.562e-006 5.565e-006 -5.255 -5.255 0.000 (0) +H(0) 5.634e-028 + H2 2.817e-028 2.819e-028 -27.550 -27.550 0.000 (0) +Na 1.380e-003 + Na+ 1.379e-003 1.308e-003 -2.861 -2.883 -0.023 (0) + NaHCO3 1.355e-006 1.356e-006 -5.868 -5.868 0.000 (0) + NaCO3- 3.519e-007 3.338e-007 -6.454 -6.477 -0.023 (0) +O(0) 1.049e-037 + O2 5.243e-038 5.246e-038 -37.280 -37.280 0.000 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Calcite -0.00 -8.48 -8.48 CaCO3 + CH4(g) -74.93 -77.79 -2.86 CH4 + CO2(g) -3.11 -4.58 -1.47 CO2 + H2(g) -24.40 -27.55 -3.15 H2 + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -34.39 -37.28 -2.89 O2 + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + + SOLID_SOLUTION 1 No [14C] + Calcite + component Calcite 0 + component CaCO2[18O](s) 0 + component CaCO[18O]2(s) 0 + component CaC[18O]3(s) 0 + component Ca[13C]O3(s) 0 + component Ca[13C]O2[18O](s) 0 + component Ca[13C]O[18O]2(s) 0 + component Ca[13C][18O]3(s) 0 + END +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 3. +------------------------------------ + + RUN_CELLS + -cells 1 + USER_PRINT + start + 10 PRINT pad("Component", 20), "Mole fraction" + 20 t = LIST_S_S("Calcite", count, name$, moles) + 30 for i = 1 to count + 40 PRINT pad(name$(i),20), moles(i)/t + 50 next i + end + END +-------------------------- +Beginning of run as cells. +-------------------------- + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. +Using solid solution assemblage 1. No [14C] + +----------------------------------User print----------------------------------- + +Component Mole fraction +Calcite 9.8283e-001 +Ca[13C]O3(s) 1.1011e-002 +CaCO2[18O](s) 6.0825e-003 +Ca[13C]O2[18O](s) 6.8147e-005 +CaCO[18O]2(s) 1.2548e-005 +Ca[13C]O[18O]2(s) 1.4058e-007 +CaC[18O]3(s) 8.6284e-009 +Ca[13C][18O]3(s) 9.6671e-011 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.54e-007 + Calcite 2.49e-007 2.49e-007 9.83e-001 + CaCO2[18O](s) 1.54e-009 1.54e-009 6.08e-003 + CaCO[18O]2(s) 3.18e-012 3.18e-012 1.25e-005 + CaC[18O]3(s) 2.19e-015 2.19e-015 8.63e-009 + Ca[13C]O3(s) 2.79e-009 2.79e-009 1.10e-002 + Ca[13C]O2[18O](s) 1.73e-011 1.73e-011 6.81e-005 + Ca[13C]O[18O]2(s) 3.56e-014 3.56e-014 1.41e-007 + Ca[13C][18O]3(s) 2.45e-017 2.45e-017 9.67e-011 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(D) 1.55760e-004 2.2204e-013 permil + R(18O) 2.00520e-003 -3.9446e-007 permil + R(13C) 1.11802e-002 -0.00026756 permil + R(D) H2O(l) 1.55760e-004 1.138e-005 permil + R(18O) H2O(l) 2.00520e-003 -3.9132e-005 permil + R(D) OH- 3.70888e-005 -761.88 permil + R(18O) OH- 1.93086e-003 -37.072 permil + R(D) H3O+ 1.62250e-004 41.665 permil + R(18O) H3O+ 2.05157e-003 23.123 permil + R(D) H2(aq) 1.55760e-004 1.138e-005 permil + R(13C) CO2(aq) 1.10852e-002 -8.4965 permil + R(18O) CO2(aq) 2.08959e-003 42.084 permil + R(D) HCO3- 1.55760e-004 1.1383e-005 permil + R(18O) HCO3- 2.00520e-003 -3.9132e-005 permil + R(13C) HCO3- 1.11816e-002 0.12942 permil + R(18O) CO3-2 2.00520e-003 -3.9134e-005 permil + R(13C) CO3-2 1.11656e-002 -1.3058 permil + R(D) CH4(aq) 1.55760e-004 1.1377e-005 permil + R(13C) CH4(aq) 1.10852e-002 -8.4965 permil + R(18O) Calcite 2.06293e-003 28.79 permil + R(13C) Calcite 1.12038e-002 2.1103 permil + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha D OH-/H2O(l) 0.23812 -1435 -1435 +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha D H3O+/H2O(l) 1.0417 40.82 40.82 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha D H2(aq)/H2O(l) 1 -7.4385e-012 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha D HCO3-/H2O(l) 1 2.254e-009 0 +Alpha 18O HCO3-/H2O(l) 1 -2.1094e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 18O CO3-2/H2O(l) 1 -1.5682e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha D CH4(aq)/H2O(l) 1 -3.7309e-009 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -7.9936e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.984e-003 1.978e-003 + Ca 3.098e-004 3.088e-004 + D 1.734e-002 1.729e-002 + Na 1.385e-003 1.380e-003 + [13C] 2.218e-005 2.211e-005 + [18O] 1.114e-001 1.111e-001 + +----------------------------Description of solution---------------------------- + + pH = 8.199 Charge balance + pe = -2.404 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 2.301e-003 + Mass of water (kg) = 9.968e-001 + Total alkalinity (eq/kg) = 2.004e-003 + Total CO2 (mol/kg) = 1.984e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 1.667e-013 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 34 + Total H = 1.109971e+002 + Total O = 5.540110e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.661e-006 1.575e-006 -5.780 -5.803 -0.023 (0) + H3O+ 6.648e-009 6.328e-009 -8.177 -8.199 -0.021 (0) + H2O 5.556e+001 9.977e-001 1.745 -0.001 0.000 18.07 +C(-4) 2.841e-027 + CH4 2.839e-027 2.841e-027 -26.547 -26.547 0.000 (0) + CH3D 1.769e-030 1.770e-030 -29.752 -29.752 0.000 (0) +C(4) 1.984e-003 + HCO3- 1.916e-003 1.817e-003 -2.718 -2.741 -0.023 (0) + CO2 2.597e-005 2.598e-005 -4.586 -4.585 0.000 (0) + CO3-2 1.661e-005 1.344e-005 -4.780 -4.872 -0.092 (0) + CaHCO3+ 5.917e-006 5.618e-006 -5.228 -5.250 -0.023 (0) + CaCO3 5.466e-006 5.469e-006 -5.262 -5.262 0.000 (0) + HCO[18O]O- 3.842e-006 3.644e-006 -5.415 -5.438 -0.023 (0) + HC[18O]O2- 3.842e-006 3.644e-006 -5.415 -5.438 -0.023 (0) + HCO2[18O]- 3.842e-006 3.644e-006 -5.415 -5.438 -0.023 (0) + NaHCO3 1.340e-006 1.341e-006 -5.873 -5.873 0.000 (0) + NaCO3- 3.463e-007 3.284e-007 -6.461 -6.484 -0.023 (0) + DCO3- 2.985e-007 2.831e-007 -6.525 -6.548 -0.023 (0) + CO[18O] 1.085e-007 1.086e-007 -6.964 -6.964 0.000 (0) + CO2[18O]-2 9.993e-008 8.086e-008 -7.000 -7.092 -0.092 (0) + CaCO2[18O] 3.288e-008 3.290e-008 -7.483 -7.483 0.000 (0) + CaHCO2[18O]+ 1.186e-008 1.126e-008 -7.926 -7.948 -0.023 (0) + CaHC[18O]O2+ 1.186e-008 1.126e-008 -7.926 -7.948 -0.023 (0) + CaHCO[18O]O+ 1.186e-008 1.126e-008 -7.926 -7.948 -0.023 (0) + HCO[18O]2- 7.705e-009 7.307e-009 -8.113 -8.136 -0.023 (0) + HC[18O]2O- 7.705e-009 7.307e-009 -8.113 -8.136 -0.023 (0) + HC[18O]O[18O]- 7.705e-009 7.307e-009 -8.113 -8.136 -0.023 (0) + NaHC[18O]O2 2.687e-009 2.689e-009 -8.571 -8.570 0.000 (0) + NaHCO2[18O] 2.687e-009 2.689e-009 -8.571 -8.570 0.000 (0) + NaHCO[18O]O 2.687e-009 2.689e-009 -8.571 -8.570 0.000 (0) + NaCO2[18O]- 2.083e-009 1.976e-009 -8.681 -8.704 -0.023 (0) +Ca 3.098e-004 + Ca+2 2.982e-004 2.422e-004 -3.525 -3.616 -0.090 (0) + CaHCO3+ 5.917e-006 5.618e-006 -5.228 -5.250 -0.023 (0) + CaCO3 5.466e-006 5.469e-006 -5.262 -5.262 0.000 (0) + CaH[13C]O3+ 6.616e-008 6.281e-008 -7.179 -7.202 -0.023 (0) + Ca[13C]O3 6.104e-008 6.107e-008 -7.214 -7.214 0.000 (0) + CaCO2[18O] 3.288e-008 3.290e-008 -7.483 -7.483 0.000 (0) + CaHCO2[18O]+ 1.186e-008 1.126e-008 -7.926 -7.948 -0.023 (0) + CaHC[18O]O2+ 1.186e-008 1.126e-008 -7.926 -7.948 -0.023 (0) + CaHCO[18O]O+ 1.186e-008 1.126e-008 -7.926 -7.948 -0.023 (0) + CaDCO3+ 9.216e-010 8.750e-010 -9.035 -9.058 -0.023 (0) + Ca[13C]O2[18O] 3.672e-010 3.674e-010 -9.435 -9.435 0.000 (0) +D(0) 5.688e-019 + HD 5.687e-019 5.690e-019 -18.245 -18.245 0.000 (0) + D2 4.429e-023 4.431e-023 -22.354 -22.353 0.000 (0) +D(1) 1.734e-002 + HDO 1.731e-002 3.108e-004 -1.762 -3.507 -1.746 (0) + HD[18O] 3.470e-005 6.233e-007 -4.460 -6.205 -1.746 (0) + D2O 1.348e-006 2.421e-008 -5.870 -7.616 -1.746 (0) + DCO3- 2.985e-007 2.831e-007 -6.525 -6.548 -0.023 (0) +H(0) 3.652e-015 + H2 1.826e-015 1.827e-015 -14.739 -14.738 0.000 (0) + HD 5.687e-019 5.690e-019 -18.245 -18.245 0.000 (0) +Na 1.385e-003 + Na+ 1.383e-003 1.312e-003 -2.859 -2.882 -0.023 (0) + NaHCO3 1.340e-006 1.341e-006 -5.873 -5.873 0.000 (0) + NaCO3- 3.463e-007 3.284e-007 -6.461 -6.484 -0.023 (0) + NaH[13C]O3 1.499e-008 1.499e-008 -7.824 -7.824 0.000 (0) + Na[13C]O3- 3.866e-009 3.667e-009 -8.413 -8.436 -0.023 (0) + NaHCO2[18O] 2.687e-009 2.689e-009 -8.571 -8.570 0.000 (0) + NaHCO[18O]O 2.687e-009 2.689e-009 -8.571 -8.570 0.000 (0) + NaHC[18O]O2 2.687e-009 2.689e-009 -8.571 -8.570 0.000 (0) + NaCO2[18O]- 2.083e-009 1.976e-009 -8.681 -8.704 -0.023 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -62.905 -62.905 0.000 (0) + O[18O] 0.000e+000 0.000e+000 -65.302 -65.302 0.000 (0) +[13C](-4) 3.149e-029 + [13C]H4 3.147e-029 3.149e-029 -28.502 -28.502 0.000 (0) + [13C]H3D 1.961e-032 1.962e-032 -31.708 -31.707 0.000 (0) +[13C](4) 2.218e-005 + H[13C]O3- 2.143e-005 2.032e-005 -4.669 -4.692 -0.023 (0) + [13C]O2 2.878e-007 2.880e-007 -6.541 -6.541 0.000 (0) + [13C]O3-2 1.855e-007 1.501e-007 -6.732 -6.824 -0.092 (0) + CaH[13C]O3+ 6.616e-008 6.281e-008 -7.179 -7.202 -0.023 (0) + Ca[13C]O3 6.104e-008 6.107e-008 -7.214 -7.214 0.000 (0) + H[13C]O2[18O]- 4.296e-008 4.075e-008 -7.367 -7.390 -0.023 (0) + H[13C][18O]O2- 4.296e-008 4.075e-008 -7.367 -7.390 -0.023 (0) + H[13C]O[18O]O- 4.296e-008 4.075e-008 -7.367 -7.390 -0.023 (0) + NaH[13C]O3 1.499e-008 1.499e-008 -7.824 -7.824 0.000 (0) + Na[13C]O3- 3.866e-009 3.667e-009 -8.413 -8.436 -0.023 (0) + D[13C]O3- 3.337e-009 3.165e-009 -8.477 -8.500 -0.023 (0) + [13C]O[18O] 1.203e-009 1.204e-009 -8.920 -8.920 0.000 (0) + [13C]O2[18O]-2 1.116e-009 9.028e-010 -8.952 -9.044 -0.092 (0) + Ca[13C]O2[18O] 3.672e-010 3.674e-010 -9.435 -9.435 0.000 (0) + CaH[13C][18O]O2+ 1.327e-010 1.260e-010 -9.877 -9.900 -0.023 (0) + CaH[13C]O[18O]O+ 1.327e-010 1.260e-010 -9.877 -9.900 -0.023 (0) + CaH[13C]O2[18O]+ 1.327e-010 1.260e-010 -9.877 -9.900 -0.023 (0) + H[13C][18O]2O- 8.615e-011 8.171e-011 -10.065 -10.088 -0.023 (0) + H[13C][18O]O[18O]- 8.615e-011 8.171e-011 -10.065 -10.088 -0.023 (0) + H[13C]O[18O]2- 8.615e-011 8.171e-011 -10.065 -10.088 -0.023 (0) + NaH[13C]O2[18O] 3.005e-011 3.007e-011 -10.522 -10.522 0.000 (0) + NaH[13C]O[18O]O 3.005e-011 3.007e-011 -10.522 -10.522 0.000 (0) + NaH[13C][18O]O2 3.005e-011 3.007e-011 -10.522 -10.522 0.000 (0) + Na[13C]O2[18O]- 2.326e-011 2.206e-011 -10.633 -10.656 -0.023 (0) +[18O](-2) 1.114e-001 + H2[18O] 1.114e-001 2.001e-003 -0.953 -2.699 -1.746 (0) + HD[18O] 3.470e-005 6.233e-007 -4.460 -6.205 -1.746 (0) + HCO2[18O]- 3.842e-006 3.644e-006 -5.415 -5.438 -0.023 (0) + HC[18O]O2- 3.842e-006 3.644e-006 -5.415 -5.438 -0.023 (0) + HCO[18O]O- 3.842e-006 3.644e-006 -5.415 -5.438 -0.023 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -65.302 -65.302 0.000 (0) + [18O]2 0.000e+000 0.000e+000 -68.301 -68.301 0.000 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -10.43 -11.94 -1.50 [13C][18O]2 + [13C]D4(g) -40.87 -43.73 -2.86 [13C]D4 + [13C]H2D2(g) -32.48 -36.12 -3.64 [13C]H2D2 + [13C]H3D(g) -28.85 -32.31 -3.46 [13C]H3D + [13C]H4(g) -25.64 -28.50 -2.86 [13C]H4 + [13C]HD3(g) -36.46 -39.92 -3.46 [13C]HD3 + [13C]O2(g) -5.07 -6.54 -1.47 [13C]O2 + [13C]O[18O](g) -7.45 -9.24 -1.79 [13C]O[18O] + [18O]2(g) -66.01 -68.30 -2.29 [18O]2 + C[18O]2(g) -8.48 -9.98 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.01 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.85 0.84 7.69 Ca[13C]O[18O]2 + CaC[18O]3(s) -8.06 0.10 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.50 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.90 2.80 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CD4(g) -38.92 -41.78 -2.86 CD4 + CH2D2(g) -30.52 -34.16 -3.64 CH2D2 + CH3D(g) -26.89 -30.35 -3.46 CH3D + CH4(g) -23.69 -26.55 -2.86 CH4 + CHD3(g) -34.51 -37.97 -3.46 CHD3 + CO2(g) -3.12 -4.59 -1.47 CO2 + CO[18O](g) -5.50 -7.28 -1.79 CO[18O] + D2(g) -19.20 -22.35 -3.15 D2 + D2[18O](g) -11.89 -10.31 1.58 D2[18O] + D2O(g) -9.19 -7.62 1.58 D2O + H2(g) -11.59 -14.74 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + HD(g) -15.09 -18.55 -3.45 HD + HD[18O](g) -7.75 -6.51 1.25 HD[18O] + HDO(g) -5.05 -3.81 1.24 HDO + O2(g) -60.01 -62.91 -2.89 O2 + O[18O](g) -62.71 -65.60 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 4. +------------------------------------ + +------------------------------- +End of Run after 1.081 Seconds. +------------------------------- + diff --git a/phreeqc3-examples/examples_pc/ex20b.out b/phreeqc3-examples/examples_pc/ex20b.out new file mode 100644 index 00000000..07654795 --- /dev/null +++ b/phreeqc3-examples/examples_pc/ex20b.out @@ -0,0 +1,53202 @@ + Input file: ..\examples\ex20b + Output file: ex20b.out +Database file: ..\database\iso.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + SOLUTION_MASTER_SPECIES + ISOTOPES + ISOTOPE_RATIOS + ISOTOPE_ALPHAS + NAMED_EXPRESSIONS + CALCULATE_VALUES + CALCULATE_VALUES + SOLUTION_SPECIES + PHASES +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Example 20B.--Isotope evolution. + PRINT + censor_species 1e-006 + KNOBS + diagonal_scale + step_size 10 + pe_step_size 5 + SOLID_SOLUTION 1 With [14C] + Calcite + component Calcite 0 + component CaCO2[18O](s) 0 + component CaCO[18O]2(s) 0 + component CaC[18O]3(s) 0 + component Ca[13C]O3(s) 0 + component Ca[13C]O2[18O](s) 0 + component Ca[13C]O[18O]2(s) 0 + component Ca[13C][18O]3(s) 0 + component Ca[14C]O3(s) 0 + component Ca[14C]O2[18O](s) 0 + component Ca[14C]O[18O]2(s) 0 + component Ca[14C][18O]3(s) 0 + END +----- +TITLE +----- + + Example 20B.--Isotope evolution. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + + REACTION 1 + Calcite 9.8283e-001 + Ca[13C]O3(s) 1.1011e-002 + CaCO2[18O](s) 6.0825e-003 + Ca[13C]O2[18O](s) 6.8147e-005 + CaCO[18O]2(s) 1.2548e-005 + Ca[13C]O[18O]2(s) 1.4058e-007 + CaC[18O]3(s) 8.6284e-009 + Ca[13C][18O]3(s) 9.6671e-011 + 0.0005 mole + END +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 3. +------------------------------------ + + USER_PRINT + 10 PRINT "Calcite added: ", GET(0) * RXN + USER_GRAPH 1 Example 20 + -headings Open--Dissolved Open--Calcite + -chart_title "Oxygen-18" + -axis_titles "Marine calcite reacted, in moles" "Permil" + -axis_scale x_axis 0 0.05 a a + -axis_scale y_axis -10 30 a a + -start + 10 PUT(GET(0) + 1, 0) + 20 PLOT_XY RXN*GET(0),ISO("R(18O)"), color=Red, line_w=2, symbol=None + 30 PLOT_XY RXN*GET(0),ISO("R(18O)_Calcite"), color=Green, line_w=2, symbol=None + -end + END +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 4. +------------------------------------ + + USER_GRAPH 2 Example 20 + -headings Open--Dissolved Open-Calcite + -chart_title "Carbon-13" + -axis_titles "Marine calcite reacted, in moles" "Permil" + -axis_scale x_axis 0 0.05 a a + -axis_scale y_axis -25 5.0 a a + -plot_tsv ex20-c13.tsv + -start + 10 PLOT_XY RXN*GET(0),ISO("R(13C)"), color=Red, line_w=2, symbol=None + 20 PLOT_XY RXN*GET(0),ISO("R(13C)_Calcite"), color=Green, line_w=2, symbol=None + -end + END +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 5. +------------------------------------ + + USER_GRAPH 3 Example 20 + -headings Open--Dissolved Open--Calcite + -chart_title "Carbon-14" + -axis_titles "Marine calcite reacted, in moles" "Percent modern carbon" + -axis_scale x_axis 0 0.05 a a + -axis_scale y_axis 0 100 a a + -plot_tsv ex20-c14.tsv + -start + 10 PLOT_XY RXN*GET(0),ISO("R(14C)"), color=Red, line_w=2, symbol=None + 20 PLOT_XY RXN*GET(0),ISO("R(14C)_Calcite"), color=Green, line_w=2, symbol=None + -end + END +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 6. +------------------------------------ + + SOLUTION 1 + pH 5 charge + pe 10 + C 2 CO2(g) -1.0 + [13C] -25 # permil + [14C] 100 # pmc + [18O] -5 # permil + SELECTED_OUTPUT + reset false + file ex20_open + USER_PUNCH + start + 10 FOR i = 1 to 100 + 20 PUNCH EOL$ + "USE solution 1" + 30 PUNCH EOL$ + "USE solid_solution 1" + 40 PUNCH EOL$ + "USE reaction 1" + 50 PUNCH EOL$ + "SAVE solution 1" + 60 PUNCH EOL$ + "END" + 70 NEXT i + end + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. + +WARNING: USER_PUNCH: Headings count doesn't match number of calls to PUNCH. + +----------------------------------User print----------------------------------- + +Calcite added: 0 + +-----------------------------------Isotopes------------------------------------ + + Isotope Molality Moles Ratio Units + + C 3.40658e-003 3.40658e-003 + [13C] 3.71341e-005 3.71341e-005 -2.50000e+001 permil + [14C] 4.04942e-015 4.04942e-015 1.00000e+002 pmc + + O 5.54026e+001 5.54026e+001 + [18O] 1.10538e-001 1.10538e-001 -5.00000e+000 permil + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 3.444e-003 3.444e-003 Equilibrium with CO2(g) + +----------------------------Description of solution---------------------------- + + pH = 4.410 Charge balance + pe = 10.000 + Activity of water = 1.000 + Ionic strength = 3.919e-005 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.366e-018 + Total CO2 (mol/kg) = 3.444e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -1.366e-018 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Total H = 1.110126e+002 + Total O = 5.540264e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 3.919e-005 3.891e-005 -4.407 -4.410 -0.003 (0) + OH- 2.592e-010 2.573e-010 -9.586 -9.590 -0.003 (0) + H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -93.357 -93.357 0.000 (0) +C(4) 3.444e-003 + CO2 3.405e-003 3.405e-003 -2.468 -2.468 0.000 (0) + HCO3- 3.919e-005 3.890e-005 -4.407 -4.410 -0.003 (0) +H(0) 2.144e-032 + H2 1.072e-032 1.072e-032 -31.970 -31.970 0.000 (0) +O(0) 7.256e-029 + O2 3.628e-029 3.628e-029 -28.440 -28.440 0.000 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + CH4(g) -90.50 -93.36 -2.86 CH4 + CO2(g) -1.00 -2.47 -1.47 CO2 + H2(g) -28.82 -31.97 -3.15 H2 + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -25.55 -28.44 -2.89 O2 + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 7. +------------------------------------ + + PRINT + selected_output false + END +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 8. +------------------------------------ + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 0.00e+000 + Calcite 0.00e+000 0.00e+000 0.00e+000 + CaCO2[18O](s) 0.00e+000 0.00e+000 0.00e+000 + CaCO[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 + CaC[18O]3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C]O3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C]O3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-003 -4.9991 permil + R(13C) 1.09391e-002 -21.569 permil + R(14C) 1.03804e-012 88.277 pmc + R(18O) H2O(l) 1.99517e-003 -5.0035 permil + R(18O) OH- 1.92120e-003 -41.89 permil + R(18O) H3O+ 2.04130e-003 18.004 permil + R(13C) CO2(aq) 1.09149e-002 -23.725 permil + R(14C) CO2(aq) 1.03345e-012 87.887 pmc + R(18O) CO2(aq) 2.07913e-003 36.87 permil + R(18O) HCO3- 1.99517e-003 -5.0035 permil + R(13C) HCO3- 1.10099e-002 -15.232 permil + R(14C) HCO3- 1.05151e-012 89.423 pmc + R(18O) CO3-2 1.99517e-003 -5.0035 permil + R(13C) CO3-2 1.09941e-002 -16.645 permil + R(14C) CO3-2 1.04849e-012 89.166 pmc + R(13C) CH4(aq) 1.09149e-002 -23.725 permil + R(14C) CH4(aq) 1.03345e-012 87.887 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 3.1086e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 1.9633e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 3.1086e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 9.3259e-012 0 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 3.912e-003 3.901e-003 + Ca 5.014e-004 5.000e-004 + [13C] 4.280e-005 4.267e-005 + [14C] 4.061e-015 4.049e-015 + [18O] 1.109e-001 1.105e-001 + +----------------------------Description of solution---------------------------- + + pH = 5.863 Charge balance + pe = 0.245 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 1.495e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 1.003e-003 + Total CO2 (mol/kg) = 3.912e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -3.462e-016 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 19 + Total H = 1.110126e+002 + Total O = 5.540414e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.426e-006 1.369e-006 -5.846 -5.863 -0.018 (0) + OH- 7.606e-009 7.282e-009 -8.119 -8.138 -0.019 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 9.958e-028 + CH4 9.958e-028 9.961e-028 -27.002 -27.002 0.000 (0) +C(4) 3.912e-003 + CO2 2.907e-003 2.908e-003 -2.537 -2.536 0.000 (0) + HCO3- 9.821e-004 9.406e-004 -3.008 -3.027 -0.019 (0) + CO[18O] 1.209e-005 1.209e-005 -4.918 -4.918 0.000 (0) + CaHCO3+ 5.241e-006 5.023e-006 -5.281 -5.299 -0.018 (0) + HC[18O]O2- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 (0) + HCO[18O]O- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 (0) + HCO2[18O]- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 (0) + CO3-2 3.822e-008 3.216e-008 -7.418 -7.493 -0.075 (0) + CaCO3 2.260e-008 2.261e-008 -7.646 -7.646 0.000 (0) + C[18O]2 1.257e-008 1.257e-008 -7.901 -7.901 0.000 (0) + CaHCO2[18O]+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 (0) + CaHC[18O]O2+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 (0) + CaHCO[18O]O+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 (0) +Ca 5.014e-004 + Ca+2 4.961e-004 4.184e-004 -3.304 -3.378 -0.074 (0) + CaHCO3+ 5.241e-006 5.023e-006 -5.281 -5.299 -0.018 (0) + CaH[13C]O3+ 5.770e-008 5.530e-008 -7.239 -7.257 -0.018 (0) + CaCO3 2.260e-008 2.261e-008 -7.646 -7.646 0.000 (0) + CaHCO2[18O]+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 (0) + CaHC[18O]O2+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 (0) + CaHCO[18O]O+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 (0) +H(0) 8.641e-016 + H2 4.321e-016 4.322e-016 -15.364 -15.364 0.000 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -61.653 -61.653 0.000 (0) + O[18O] 0.000e+000 0.000e+000 -64.052 -64.052 0.000 (0) +[13C](-4) 1.087e-029 + [13C]H4 1.087e-029 1.087e-029 -28.964 -28.964 0.000 (0) +[13C](4) 4.280e-005 + [13C]O2 3.173e-005 3.174e-005 -4.499 -4.498 0.000 (0) + H[13C]O3- 1.081e-005 1.036e-005 -4.966 -4.985 -0.019 (0) + [13C]O[18O] 1.319e-007 1.320e-007 -6.880 -6.879 0.000 (0) + CaH[13C]O3+ 5.770e-008 5.530e-008 -7.239 -7.257 -0.018 (0) + H[13C]O[18O]O- 2.157e-008 2.066e-008 -7.666 -7.685 -0.019 (0) + H[13C]O2[18O]- 2.157e-008 2.066e-008 -7.666 -7.685 -0.019 (0) + H[13C][18O]O2- 2.157e-008 2.066e-008 -7.666 -7.685 -0.019 (0) + [13C]O3-2 4.202e-010 3.535e-010 -9.377 -9.452 -0.075 (0) + Ca[13C]O3 2.484e-010 2.485e-010 -9.605 -9.605 0.000 (0) + [13C][18O]2 1.372e-010 1.372e-010 -9.863 -9.863 0.000 (0) + CaH[13C]O2[18O]+ 1.151e-010 1.103e-010 -9.939 -9.957 -0.018 (0) + CaH[13C]O[18O]O+ 1.151e-010 1.103e-010 -9.939 -9.957 -0.018 (0) + CaH[13C][18O]O2+ 1.151e-010 1.103e-010 -9.939 -9.957 -0.018 (0) + H[13C][18O]2O- 4.304e-011 4.122e-011 -10.366 -10.385 -0.019 (0) + H[13C][18O]O[18O]- 4.304e-011 4.122e-011 -10.366 -10.385 -0.019 (0) + H[13C]O[18O]2- 4.304e-011 4.122e-011 -10.366 -10.385 -0.019 (0) +[14C](-4) 1.029e-039 + [14C]H4 1.029e-039 1.029e-039 -38.988 -38.987 0.000 (0) +[14C](4) 4.061e-015 + [14C]O2 3.004e-015 3.005e-015 -14.522 -14.522 0.000 (0) + H[14C]O3- 1.033e-015 9.890e-016 -14.986 -15.005 -0.019 (0) + [14C]O[18O] 1.249e-017 1.250e-017 -16.903 -16.903 0.000 (0) + CaH[14C]O3+ 5.511e-018 5.281e-018 -17.259 -17.277 -0.018 (0) + H[14C][18O]O2- 2.060e-018 1.973e-018 -17.686 -17.705 -0.019 (0) + H[14C]O[18O]O- 2.060e-018 1.973e-018 -17.686 -17.705 -0.019 (0) + H[14C]O2[18O]- 2.060e-018 1.973e-018 -17.686 -17.705 -0.019 (0) + [14C]O3-2 4.008e-020 3.372e-020 -19.397 -19.472 -0.075 (0) + Ca[14C]O3 2.369e-020 2.370e-020 -19.625 -19.625 0.000 (0) + [14C][18O]2 1.299e-020 1.299e-020 -19.887 -19.886 0.000 (0) + CaH[14C]O2[18O]+ 1.099e-020 1.054e-020 -19.959 -19.977 -0.018 (0) + CaH[14C][18O]O2+ 1.099e-020 1.054e-020 -19.959 -19.977 -0.018 (0) + CaH[14C]O[18O]O+ 1.099e-020 1.054e-020 -19.959 -19.977 -0.018 (0) + H[14C]O[18O]2- 4.111e-021 3.937e-021 -20.386 -20.405 -0.019 (0) + H[14C][18O]O[18O]- 4.111e-021 3.937e-021 -20.386 -20.405 -0.019 (0) + H[14C][18O]2O- 4.111e-021 3.937e-021 -20.386 -20.405 -0.019 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + CO[18O] 1.209e-005 1.209e-005 -4.918 -4.918 0.000 (0) + HCO[18O]O- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 (0) + HCO2[18O]- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 (0) + HC[18O]O2- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 (0) + [13C]O[18O] 1.319e-007 1.320e-007 -6.880 -6.879 0.000 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -64.052 -64.052 0.000 (0) + [18O]2 0.000e+000 0.000e+000 -67.053 -67.053 0.000 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.40 -9.90 -1.50 [13C][18O]2 + [13C]H4(g) -26.10 -28.96 -2.86 [13C]H4 + [13C]O2(g) -3.03 -4.50 -1.47 [13C]O2 + [13C]O[18O](g) -5.41 -7.20 -1.79 [13C]O[18O] + [14C][18O]2(g) -18.42 -19.92 -1.50 [14C][18O]2 + [14C]H4(g) -36.13 -38.99 -2.86 [14C]H4 + [14C]O2(g) -13.05 -14.52 -1.47 [14C]O2 + [14C]O[18O](g) -15.44 -17.22 -1.79 [14C]O[18O] + [18O]2(g) -64.76 -67.05 -2.29 [18O]2 + C[18O]2(g) -6.43 -7.94 -1.50 C[18O]2 + Ca[13C][18O]3(s) -12.41 -4.25 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -6.56 1.15 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -4.35 3.85 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -9.25 -1.55 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.43 -14.28 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.58 -8.88 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.37 -6.18 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.27 -11.58 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -10.45 -2.29 8.16 CaC[18O]3 + CaCO2[18O](s) -4.60 3.11 7.71 CaCO2[18O] + CaCO[18O]2(s) -7.29 0.41 7.70 CaCO[18O]2 + Calcite -2.39 -10.87 -8.48 CaCO3 + CH4(g) -24.14 -27.00 -2.86 CH4 + CO2(g) -1.07 -2.54 -1.47 CO2 + CO[18O](g) -3.45 -5.24 -1.79 CO[18O] + H2(g) -12.21 -15.36 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -58.76 -61.65 -2.89 O2 + O[18O](g) -61.46 -64.35 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 9. +------------------------------------ + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 8. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 1.0000e-003 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 0.00e+000 + Calcite 0.00e+000 0.00e+000 0.00e+000 + CaCO2[18O](s) 0.00e+000 0.00e+000 0.00e+000 + CaCO[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 + CaC[18O]3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C]O3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C]O3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-003 -4.9982 permil + R(13C) 1.09688e-002 -18.909 permil + R(14C) 9.21264e-013 78.346 pmc + R(18O) H2O(l) 1.99517e-003 -5.0019 permil + R(18O) OH- 1.92120e-003 -41.889 permil + R(18O) H3O+ 2.04131e-003 18.006 permil + R(18O) O2(aq) 1.99517e-003 -5.0019 permil + R(13C) CO2(aq) 1.09260e-002 -22.736 permil + R(14C) CO2(aq) 9.14074e-013 77.735 pmc + R(18O) CO2(aq) 2.07914e-003 36.872 permil + R(18O) HCO3- 1.99517e-003 -5.0019 permil + R(13C) HCO3- 1.10211e-002 -14.234 permil + R(14C) HCO3- 9.30048e-013 79.093 pmc + R(18O) CO3-2 1.99517e-003 -5.0019 permil + R(13C) CO3-2 1.10052e-002 -15.648 permil + R(14C) CO3-2 9.27381e-013 78.866 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2402e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.4409e-013 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -2.0765e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 4.408e-003 4.396e-003 + Ca 1.003e-003 1.000e-003 + [13C] 4.835e-005 4.821e-005 + [14C] 4.061e-015 4.049e-015 + [18O] 1.109e-001 1.105e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.235 Charge balance + pe = 11.683 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 2.970e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 2.006e-003 + Total CO2 (mol/kg) = 4.408e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -3.408e-016 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 19 + Total H = 1.110126e+002 + Total O = 5.540564e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 6.146e-007 5.816e-007 -6.211 -6.235 -0.024 (0) + OH- 1.821e-008 1.714e-008 -7.740 -7.766 -0.026 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -121.566 -121.565 0.000 (0) +C(4) 4.408e-003 + CO2 2.414e-003 2.416e-003 -2.617 -2.617 0.000 (0) + HCO3- 1.953e-003 1.840e-003 -2.709 -2.735 -0.026 (0) + CaHCO3+ 1.936e-005 1.827e-005 -4.713 -4.738 -0.025 (0) + CO[18O] 1.004e-005 1.005e-005 -4.998 -4.998 0.000 (0) + HCO[18O]O- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 (0) + HCO2[18O]- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 (0) + HC[18O]O2- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 (0) + CaCO3 1.934e-007 1.935e-007 -6.714 -6.713 0.000 (0) + CO3-2 1.880e-007 1.481e-007 -6.726 -6.830 -0.104 (0) + CaHCO2[18O]+ 3.863e-008 3.644e-008 -7.413 -7.438 -0.025 (0) + CaHC[18O]O2+ 3.863e-008 3.644e-008 -7.413 -7.438 -0.025 (0) + CaHCO[18O]O+ 3.863e-008 3.644e-008 -7.413 -7.438 -0.025 (0) + C[18O]2 1.044e-008 1.044e-008 -7.981 -7.981 0.000 (0) + HCO[18O]2- 7.773e-009 7.323e-009 -8.109 -8.135 -0.026 (0) + HC[18O]O[18O]- 7.773e-009 7.323e-009 -8.109 -8.135 -0.026 (0) + HC[18O]2O- 7.773e-009 7.323e-009 -8.109 -8.135 -0.026 (0) +Ca 1.003e-003 + Ca+2 9.830e-004 7.781e-004 -3.007 -3.109 -0.102 (0) + CaHCO3+ 1.936e-005 1.827e-005 -4.713 -4.738 -0.025 (0) + CaH[13C]O3+ 2.134e-007 2.013e-007 -6.671 -6.696 -0.025 (0) + CaCO3 1.934e-007 1.935e-007 -6.714 -6.713 0.000 (0) + CaHCO2[18O]+ 3.863e-008 3.644e-008 -7.413 -7.438 -0.025 (0) + CaHC[18O]O2+ 3.863e-008 3.644e-008 -7.413 -7.438 -0.025 (0) + CaHCO[18O]O+ 3.863e-008 3.644e-008 -7.413 -7.438 -0.025 (0) + Ca[13C]O3 2.128e-009 2.130e-009 -8.672 -8.672 0.000 (0) + CaCO2[18O] 1.158e-009 1.158e-009 -8.936 -8.936 0.000 (0) +H(0) 2.068e-039 + H2 1.034e-039 1.035e-039 -38.985 -38.985 0.000 (0) +O(0) 7.779e-015 + O2 3.874e-015 3.877e-015 -14.412 -14.412 0.000 (0) + O[18O] 1.546e-017 1.547e-017 -16.811 -16.811 0.000 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -123.527 -123.527 0.000 (0) +[13C](4) 4.835e-005 + [13C]O2 2.638e-005 2.639e-005 -4.579 -4.578 0.000 (0) + H[13C]O3- 2.152e-005 2.027e-005 -4.667 -4.693 -0.026 (0) + CaH[13C]O3+ 2.134e-007 2.013e-007 -6.671 -6.696 -0.025 (0) + [13C]O[18O] 1.097e-007 1.098e-007 -6.960 -6.960 0.000 (0) + H[13C]O2[18O]- 4.294e-008 4.045e-008 -7.367 -7.393 -0.026 (0) + H[13C][18O]O2- 4.294e-008 4.045e-008 -7.367 -7.393 -0.026 (0) + H[13C]O[18O]O- 4.294e-008 4.045e-008 -7.367 -7.393 -0.026 (0) + Ca[13C]O3 2.128e-009 2.130e-009 -8.672 -8.672 0.000 (0) + [13C]O3-2 2.069e-009 1.629e-009 -8.684 -8.788 -0.104 (0) + CaH[13C]O2[18O]+ 4.258e-010 4.016e-010 -9.371 -9.396 -0.025 (0) + CaH[13C]O[18O]O+ 4.258e-010 4.016e-010 -9.371 -9.396 -0.025 (0) + CaH[13C][18O]O2+ 4.258e-010 4.016e-010 -9.371 -9.396 -0.025 (0) + [13C][18O]2 1.140e-010 1.141e-010 -9.943 -9.943 0.000 (0) + H[13C][18O]2O- 8.566e-011 8.070e-011 -10.067 -10.093 -0.026 (0) + H[13C][18O]O[18O]- 8.566e-011 8.070e-011 -10.067 -10.093 -0.026 (0) + H[13C]O[18O]2- 8.566e-011 8.070e-011 -10.067 -10.093 -0.026 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -133.605 -133.604 0.000 (0) +[14C](4) 4.061e-015 + [14C]O2 2.207e-015 2.208e-015 -14.656 -14.656 0.000 (0) + H[14C]O3- 1.816e-015 1.711e-015 -14.741 -14.767 -0.026 (0) + CaH[14C]O3+ 1.801e-017 1.699e-017 -16.745 -16.770 -0.025 (0) + [14C]O[18O] 9.176e-018 9.182e-018 -17.037 -17.037 0.000 (0) + H[14C]O[18O]O- 3.623e-018 3.413e-018 -17.441 -17.467 -0.026 (0) + H[14C]O2[18O]- 3.623e-018 3.413e-018 -17.441 -17.467 -0.026 (0) + H[14C][18O]O2- 3.623e-018 3.413e-018 -17.441 -17.467 -0.026 (0) + Ca[14C]O3 1.794e-019 1.795e-019 -18.746 -18.746 0.000 (0) + [14C]O3-2 1.743e-019 1.373e-019 -18.759 -18.862 -0.104 (0) + CaH[14C]O[18O]O+ 3.593e-020 3.389e-020 -19.445 -19.470 -0.025 (0) + CaH[14C]O2[18O]+ 3.593e-020 3.389e-020 -19.445 -19.470 -0.025 (0) + CaH[14C][18O]O2+ 3.593e-020 3.389e-020 -19.445 -19.470 -0.025 (0) + [14C][18O]2 9.539e-021 9.545e-021 -20.021 -20.020 0.000 (0) + H[14C][18O]O[18O]- 7.229e-021 6.810e-021 -20.141 -20.167 -0.026 (0) + H[14C][18O]2O- 7.229e-021 6.810e-021 -20.141 -20.167 -0.026 (0) + H[14C]O[18O]2- 7.229e-021 6.810e-021 -20.141 -20.167 -0.026 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + CO[18O] 1.004e-005 1.005e-005 -4.998 -4.998 0.000 (0) + HCO2[18O]- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 (0) + HC[18O]O2- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 (0) + HCO[18O]O- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 (0) +[18O](0) 1.549e-017 + O[18O] 1.546e-017 1.547e-017 -16.811 -16.811 0.000 (0) + [18O]2 1.542e-020 1.543e-020 -19.812 -19.812 0.000 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.48 -9.98 -1.50 [13C][18O]2 + [13C]H4(g) -120.67 -123.53 -2.86 [13C]H4 + [13C]O2(g) -3.11 -4.58 -1.47 [13C]O2 + [13C]O[18O](g) -5.49 -7.28 -1.79 [13C]O[18O] + [14C][18O]2(g) -18.55 -20.06 -1.50 [14C][18O]2 + [14C]H4(g) -130.74 -133.60 -2.86 [14C]H4 + [14C]O2(g) -13.19 -14.66 -1.47 [14C]O2 + [14C]O[18O](g) -15.57 -17.36 -1.79 [14C]O[18O] + [18O]2(g) -17.52 -19.81 -2.29 [18O]2 + C[18O]2(g) -6.51 -8.02 -1.50 C[18O]2 + Ca[13C][18O]3(s) -11.48 -3.32 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -5.63 2.08 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -3.42 4.78 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -8.31 -0.62 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.55 -13.40 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.70 -8.00 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.49 -5.30 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.39 -10.70 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -9.52 -1.36 8.16 CaC[18O]3 + CaCO2[18O](s) -3.67 4.04 7.71 CaCO2[18O] + CaCO[18O]2(s) -6.36 1.34 7.70 CaCO[18O]2 + Calcite -1.46 -9.94 -8.48 CaCO3 + CH4(g) -118.71 -121.57 -2.86 CH4 + CO2(g) -1.15 -2.62 -1.47 CO2 + CO[18O](g) -3.53 -5.32 -1.79 CO[18O] + H2(g) -35.84 -38.99 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.52 -14.41 -2.89 O2 + O[18O](g) -14.22 -17.11 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 10. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 9. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 1.5000e-003 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 0.00e+000 + Calcite 0.00e+000 0.00e+000 0.00e+000 + CaCO2[18O](s) 0.00e+000 0.00e+000 0.00e+000 + CaCO[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 + CaC[18O]3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C]O3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C]O3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-003 -4.9973 permil + R(13C) 1.09925e-002 -16.788 permil + R(14C) 8.28108e-013 70.424 pmc + R(18O) H2O(l) 1.99517e-003 -5.0002 permil + R(18O) OH- 1.92121e-003 -41.887 permil + R(18O) H3O+ 2.04131e-003 18.007 permil + R(18O) O2(aq) 1.99517e-003 -5.0002 permil + R(13C) CO2(aq) 1.09348e-002 -21.949 permil + R(14C) CO2(aq) 8.19422e-013 69.685 pmc + R(18O) CO2(aq) 2.07914e-003 36.873 permil + R(18O) HCO3- 1.99517e-003 -5.0002 permil + R(13C) HCO3- 1.10299e-002 -13.44 permil + R(14C) HCO3- 8.33742e-013 70.903 pmc + R(18O) CO3-2 1.99517e-003 -5.0002 permil + R(13C) CO3-2 1.10141e-002 -14.856 permil + R(14C) CO3-2 8.31350e-013 70.7 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2421e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.774e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -2.095e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 4.904e-003 4.890e-003 + Ca 1.504e-003 1.500e-003 + [13C] 5.391e-005 5.375e-005 + [14C] 4.061e-015 4.049e-015 + [18O] 1.109e-001 1.105e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.503 Charge balance + pe = 11.488 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 4.428e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 3.009e-003 + Total CO2 (mol/kg) = 4.904e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -1.496e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Total H = 1.110126e+002 + Total O = 5.540714e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 3.351e-007 3.139e-007 -6.475 -6.503 -0.028 (0) + OH- 3.415e-008 3.176e-008 -7.467 -7.498 -0.032 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -122.246 -122.246 0.000 (0) +C(4) 4.904e-003 + HCO3- 2.915e-003 2.713e-003 -2.535 -2.567 -0.031 (0) + CO2 1.921e-003 1.923e-003 -2.716 -2.716 0.000 (0) + CaHCO3+ 4.102e-005 3.825e-005 -4.387 -4.417 -0.030 (0) + CO[18O] 7.989e-006 7.997e-006 -5.097 -5.097 0.000 (0) + HCO2[18O]- 5.816e-006 5.413e-006 -5.235 -5.267 -0.031 (0) + HC[18O]O2- 5.816e-006 5.413e-006 -5.235 -5.267 -0.031 (0) + HCO[18O]O- 5.816e-006 5.413e-006 -5.235 -5.267 -0.031 (0) + CaCO3 7.501e-007 7.509e-007 -6.125 -6.124 0.000 (0) + CO3-2 5.390e-007 4.046e-007 -6.268 -6.393 -0.125 (0) + CaHCO2[18O]+ 8.184e-008 7.632e-008 -7.087 -7.117 -0.030 (0) + CaHCO[18O]O+ 8.184e-008 7.632e-008 -7.087 -7.117 -0.030 (0) + CaHC[18O]O2+ 8.184e-008 7.632e-008 -7.087 -7.117 -0.030 (0) + HC[18O]2O- 1.160e-008 1.080e-008 -7.935 -7.967 -0.031 (0) + HCO[18O]2- 1.160e-008 1.080e-008 -7.935 -7.967 -0.031 (0) + HC[18O]O[18O]- 1.160e-008 1.080e-008 -7.935 -7.967 -0.031 (0) + C[18O]2 8.305e-009 8.314e-009 -8.081 -8.080 0.000 (0) +Ca 1.504e-003 + Ca+2 1.462e-003 1.105e-003 -2.835 -2.957 -0.122 (0) + CaHCO3+ 4.102e-005 3.825e-005 -4.387 -4.417 -0.030 (0) + CaCO3 7.501e-007 7.509e-007 -6.125 -6.124 0.000 (0) + CaH[13C]O3+ 4.525e-007 4.219e-007 -6.344 -6.375 -0.030 (0) + CaHCO2[18O]+ 8.184e-008 7.632e-008 -7.087 -7.117 -0.030 (0) + CaHC[18O]O2+ 8.184e-008 7.632e-008 -7.087 -7.117 -0.030 (0) + CaHCO[18O]O+ 8.184e-008 7.632e-008 -7.087 -7.117 -0.030 (0) + Ca[13C]O3 8.262e-009 8.270e-009 -8.083 -8.082 0.000 (0) + CaCO2[18O] 4.490e-009 4.494e-009 -8.348 -8.347 0.000 (0) +H(0) 1.479e-039 + H2 7.397e-040 7.405e-040 -39.131 -39.131 0.000 (0) +O(0) 1.519e-014 + O2 7.565e-015 7.573e-015 -14.121 -14.121 0.000 (0) + O[18O] 3.019e-017 3.022e-017 -16.520 -16.520 0.000 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -124.208 -124.207 0.000 (0) +[13C](4) 5.391e-005 + H[13C]O3- 3.215e-005 2.993e-005 -4.493 -4.524 -0.031 (0) + [13C]O2 2.101e-005 2.103e-005 -4.678 -4.677 0.000 (0) + CaH[13C]O3+ 4.525e-007 4.219e-007 -6.344 -6.375 -0.030 (0) + [13C]O[18O] 8.736e-008 8.745e-008 -7.059 -7.058 0.000 (0) + H[13C]O2[18O]- 6.415e-008 5.971e-008 -7.193 -7.224 -0.031 (0) + H[13C][18O]O2- 6.415e-008 5.971e-008 -7.193 -7.224 -0.031 (0) + H[13C]O[18O]O- 6.415e-008 5.971e-008 -7.193 -7.224 -0.031 (0) + Ca[13C]O3 8.262e-009 8.270e-009 -8.083 -8.082 0.000 (0) + [13C]O3-2 5.937e-009 4.456e-009 -8.226 -8.351 -0.125 (0) + CaH[13C]O[18O]O+ 9.027e-010 8.418e-010 -9.044 -9.075 -0.030 (0) + CaH[13C][18O]O2+ 9.027e-010 8.418e-010 -9.044 -9.075 -0.030 (0) + CaH[13C]O2[18O]+ 9.027e-010 8.418e-010 -9.044 -9.075 -0.030 (0) + H[13C]O[18O]2- 1.280e-010 1.191e-010 -9.893 -9.924 -0.031 (0) + H[13C][18O]2O- 1.280e-010 1.191e-010 -9.893 -9.924 -0.031 (0) + H[13C][18O]O[18O]- 1.280e-010 1.191e-010 -9.893 -9.924 -0.031 (0) + [13C][18O]2 9.082e-011 9.091e-011 -10.042 -10.041 0.000 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -134.333 -134.332 0.000 (0) +[14C](4) 4.061e-015 + H[14C]O3- 2.430e-015 2.262e-015 -14.614 -14.645 -0.031 (0) + [14C]O2 1.574e-015 1.576e-015 -14.803 -14.802 0.000 (0) + CaH[14C]O3+ 3.420e-017 3.189e-017 -16.466 -16.496 -0.030 (0) + [14C]O[18O] 6.547e-018 6.553e-018 -17.184 -17.184 0.000 (0) + H[14C]O[18O]O- 4.849e-018 4.513e-018 -17.314 -17.346 -0.031 (0) + H[14C]O2[18O]- 4.849e-018 4.513e-018 -17.314 -17.346 -0.031 (0) + H[14C][18O]O2- 4.849e-018 4.513e-018 -17.314 -17.346 -0.031 (0) + Ca[14C]O3 6.236e-019 6.242e-019 -18.205 -18.205 0.000 (0) + [14C]O3-2 4.481e-019 3.364e-019 -18.349 -18.473 -0.125 (0) + CaH[14C]O2[18O]+ 6.824e-020 6.363e-020 -19.166 -19.196 -0.030 (0) + CaH[14C][18O]O2+ 6.824e-020 6.363e-020 -19.166 -19.196 -0.030 (0) + CaH[14C]O[18O]O+ 6.824e-020 6.363e-020 -19.166 -19.196 -0.030 (0) + H[14C]O[18O]2- 9.674e-021 9.005e-021 -20.014 -20.046 -0.031 (0) + H[14C][18O]O[18O]- 9.674e-021 9.005e-021 -20.014 -20.046 -0.031 (0) + H[14C][18O]2O- 9.674e-021 9.005e-021 -20.014 -20.046 -0.031 (0) + [14C][18O]2 6.806e-021 6.813e-021 -20.167 -20.167 0.000 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + CO[18O] 7.989e-006 7.997e-006 -5.097 -5.097 0.000 (0) + HC[18O]O2- 5.816e-006 5.413e-006 -5.235 -5.267 -0.031 (0) + HCO[18O]O- 5.816e-006 5.413e-006 -5.235 -5.267 -0.031 (0) + HCO2[18O]- 5.816e-006 5.413e-006 -5.235 -5.267 -0.031 (0) +[18O](0) 3.025e-017 + O[18O] 3.019e-017 3.022e-017 -16.520 -16.520 0.000 (0) + [18O]2 3.012e-020 3.015e-020 -19.521 -19.521 0.000 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.57 -10.08 -1.50 [13C][18O]2 + [13C]H4(g) -121.35 -124.21 -2.86 [13C]H4 + [13C]O2(g) -3.21 -4.68 -1.47 [13C]O2 + [13C]O[18O](g) -5.59 -7.38 -1.79 [13C]O[18O] + [14C][18O]2(g) -18.70 -20.20 -1.50 [14C][18O]2 + [14C]H4(g) -131.47 -134.33 -2.86 [14C]H4 + [14C]O2(g) -13.33 -14.80 -1.47 [14C]O2 + [14C]O[18O](g) -15.72 -17.50 -1.79 [14C]O[18O] + [18O]2(g) -17.23 -19.52 -2.29 [18O]2 + C[18O]2(g) -6.61 -8.12 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.89 -2.73 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -5.04 2.67 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -2.83 5.37 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -7.72 -0.03 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.01 -12.86 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.16 -7.46 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.95 -4.76 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.85 -10.16 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.93 -0.77 8.16 CaC[18O]3 + CaCO2[18O](s) -3.08 4.63 7.71 CaCO2[18O] + CaCO[18O]2(s) -5.77 1.93 7.70 CaCO[18O]2 + Calcite -0.87 -9.35 -8.48 CaCO3 + CH4(g) -119.39 -122.25 -2.86 CH4 + CO2(g) -1.25 -2.72 -1.47 CO2 + CO[18O](g) -3.63 -5.42 -1.79 CO[18O] + H2(g) -35.98 -39.13 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.23 -14.12 -2.89 O2 + O[18O](g) -13.93 -16.82 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 11. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 10. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 2.0000e-003 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 0.00e+000 + Calcite 0.00e+000 0.00e+000 0.00e+000 + CaCO2[18O](s) 0.00e+000 0.00e+000 0.00e+000 + CaCO[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 + CaC[18O]3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C]O3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C]O3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-003 -4.9963 permil + R(13C) 1.10119e-002 -15.056 permil + R(14C) 7.52061e-013 63.957 pmc + R(18O) H2O(l) 1.99518e-003 -4.9985 permil + R(18O) OH- 1.92121e-003 -41.886 permil + R(18O) H3O+ 2.04131e-003 18.009 permil + R(18O) O2(aq) 1.99518e-003 -4.9985 permil + R(13C) CO2(aq) 1.09420e-002 -21.306 permil + R(14C) CO2(aq) 7.42536e-013 63.147 pmc + R(18O) CO2(aq) 2.07914e-003 36.875 permil + R(18O) HCO3- 1.99518e-003 -4.9985 permil + R(13C) HCO3- 1.10372e-002 -12.791 permil + R(14C) HCO3- 7.55512e-013 64.25 pmc + R(18O) CO3-2 1.99518e-003 -4.9985 permil + R(13C) CO3-2 1.10214e-002 -14.208 permil + R(14C) CO3-2 7.53345e-013 64.066 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2439e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.6621e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7115e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.400e-003 5.384e-003 + Ca 2.006e-003 2.000e-003 + [13C] 5.947e-005 5.929e-005 + [14C] 4.061e-015 4.049e-015 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.750 Charge balance + pe = 11.260 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 5.871e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.012e-003 + Total CO2 (mol/kg) = 5.400e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -3.025e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Total H = 1.110126e+002 + Total O = 5.540863e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.914e-007 1.778e-007 -6.718 -6.750 -0.032 (0) + OH- 6.090e-008 5.607e-008 -7.215 -7.251 -0.036 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -122.525 -122.525 0.001 (0) +C(4) 5.400e-003 + HCO3- 3.868e-003 3.565e-003 -2.413 -2.448 -0.035 (0) + CO2 1.430e-003 1.432e-003 -2.845 -2.844 0.001 (0) + CaHCO3+ 6.931e-005 6.403e-005 -4.159 -4.194 -0.034 (0) + HCO2[18O]- 7.717e-006 7.113e-006 -5.113 -5.148 -0.035 (0) + HC[18O]O2- 7.717e-006 7.113e-006 -5.113 -5.148 -0.035 (0) + HCO[18O]O- 7.717e-006 7.113e-006 -5.113 -5.148 -0.035 (0) + CO[18O] 5.945e-006 5.953e-006 -5.226 -5.225 0.001 (0) + CaCO3 2.216e-006 2.219e-006 -5.654 -5.654 0.001 (0) + CO3-2 1.300e-006 9.385e-007 -5.886 -6.028 -0.142 (0) + CaHCO2[18O]+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) + CaHC[18O]O2+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) + CaHCO[18O]O+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) + HC[18O]2O- 1.540e-008 1.419e-008 -7.813 -7.848 -0.035 (0) + HCO[18O]2- 1.540e-008 1.419e-008 -7.813 -7.848 -0.035 (0) + HC[18O]O[18O]- 1.540e-008 1.419e-008 -7.813 -7.848 -0.035 (0) + CaCO2[18O] 1.326e-008 1.328e-008 -7.877 -7.877 0.001 (0) + CO2[18O]-2 7.783e-009 5.618e-009 -8.109 -8.250 -0.142 (0) + C[18O]2 6.180e-009 6.189e-009 -8.209 -8.208 0.001 (0) +Ca 2.006e-003 + Ca+2 1.933e-003 1.407e-003 -2.714 -2.852 -0.138 (0) + CaHCO3+ 6.931e-005 6.403e-005 -4.159 -4.194 -0.034 (0) + CaCO3 2.216e-006 2.219e-006 -5.654 -5.654 0.001 (0) + CaH[13C]O3+ 7.650e-007 7.067e-007 -6.116 -6.151 -0.034 (0) + CaHCO2[18O]+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) + CaHC[18O]O2+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) + CaHCO[18O]O+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) + Ca[13C]O3 2.442e-008 2.445e-008 -7.612 -7.612 0.001 (0) + CaCO2[18O] 1.326e-008 1.328e-008 -7.877 -7.877 0.001 (0) +H(0) 1.356e-039 + H2 6.781e-040 6.790e-040 -39.169 -39.168 0.001 (0) +O(0) 1.806e-014 + O2 8.993e-015 9.005e-015 -14.046 -14.046 0.001 (0) + O[18O] 3.589e-017 3.593e-017 -16.445 -16.444 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -124.486 -124.486 0.001 (0) +[13C](4) 5.947e-005 + H[13C]O3- 4.269e-005 3.935e-005 -4.370 -4.405 -0.035 (0) + [13C]O2 1.564e-005 1.566e-005 -4.806 -4.805 0.001 (0) + CaH[13C]O3+ 7.650e-007 7.067e-007 -6.116 -6.151 -0.034 (0) + H[13C]O2[18O]- 8.518e-008 7.851e-008 -7.070 -7.105 -0.035 (0) + H[13C][18O]O2- 8.518e-008 7.851e-008 -7.070 -7.105 -0.035 (0) + H[13C]O[18O]O- 8.518e-008 7.851e-008 -7.070 -7.105 -0.035 (0) + [13C]O[18O] 6.505e-008 6.514e-008 -7.187 -7.186 0.001 (0) + Ca[13C]O3 2.442e-008 2.445e-008 -7.612 -7.612 0.001 (0) + [13C]O3-2 1.433e-008 1.034e-008 -7.844 -7.985 -0.142 (0) + CaH[13C][18O]O2+ 1.526e-009 1.410e-009 -8.816 -8.851 -0.034 (0) + CaH[13C]O2[18O]+ 1.526e-009 1.410e-009 -8.816 -8.851 -0.034 (0) + CaH[13C]O[18O]O+ 1.526e-009 1.410e-009 -8.816 -8.851 -0.034 (0) + H[13C]O[18O]2- 1.699e-010 1.566e-010 -9.770 -9.805 -0.035 (0) + H[13C][18O]2O- 1.699e-010 1.566e-010 -9.770 -9.805 -0.035 (0) + H[13C][18O]O[18O]- 1.699e-010 1.566e-010 -9.770 -9.805 -0.035 (0) + Ca[13C]O2[18O] 1.462e-010 1.464e-010 -9.835 -9.835 0.001 (0) + [13C]O2[18O]-2 8.578e-011 6.191e-011 -10.067 -10.208 -0.142 (0) + [13C][18O]2 6.763e-011 6.772e-011 -10.170 -10.169 0.001 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -134.654 -134.654 0.001 (0) +[14C](4) 4.061e-015 + H[14C]O3- 2.922e-015 2.694e-015 -14.534 -14.570 -0.035 (0) + [14C]O2 1.062e-015 1.063e-015 -14.974 -14.973 0.001 (0) + CaH[14C]O3+ 5.236e-017 4.837e-017 -16.281 -16.315 -0.034 (0) + H[14C][18O]O2- 5.831e-018 5.374e-018 -17.234 -17.270 -0.035 (0) + H[14C]O[18O]O- 5.831e-018 5.374e-018 -17.234 -17.270 -0.035 (0) + H[14C]O2[18O]- 5.831e-018 5.374e-018 -17.234 -17.270 -0.035 (0) + [14C]O[18O] 4.414e-018 4.420e-018 -17.355 -17.355 0.001 (0) + Ca[14C]O3 1.669e-018 1.671e-018 -17.777 -17.777 0.001 (0) + [14C]O3-2 9.796e-019 7.070e-019 -18.009 -18.151 -0.142 (0) + CaH[14C]O2[18O]+ 1.045e-019 9.651e-020 -18.981 -19.015 -0.034 (0) + CaH[14C][18O]O2+ 1.045e-019 9.651e-020 -18.981 -19.015 -0.034 (0) + CaH[14C]O[18O]O+ 1.045e-019 9.651e-020 -18.981 -19.015 -0.034 (0) + H[14C][18O]O[18O]- 1.163e-020 1.072e-020 -19.934 -19.970 -0.035 (0) + H[14C][18O]2O- 1.163e-020 1.072e-020 -19.934 -19.970 -0.035 (0) + H[14C]O[18O]2- 1.163e-020 1.072e-020 -19.934 -19.970 -0.035 (0) + Ca[14C]O2[18O] 9.991e-021 1.000e-020 -20.000 -20.000 0.001 (0) + [14C]O2[18O]-2 5.863e-021 4.232e-021 -20.232 -20.373 -0.142 (0) + [14C][18O]2 4.589e-021 4.595e-021 -20.338 -20.338 0.001 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 7.717e-006 7.113e-006 -5.113 -5.148 -0.035 (0) + HC[18O]O2- 7.717e-006 7.113e-006 -5.113 -5.148 -0.035 (0) + HCO[18O]O- 7.717e-006 7.113e-006 -5.113 -5.148 -0.035 (0) + CO[18O] 5.945e-006 5.953e-006 -5.226 -5.225 0.001 (0) + CaHCO2[18O]+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) + CaHCO[18O]O+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) + CaHC[18O]O2+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) +[18O](0) 3.596e-017 + O[18O] 3.589e-017 3.593e-017 -16.445 -16.444 0.001 (0) + [18O]2 3.580e-020 3.585e-020 -19.446 -19.446 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.70 -10.21 -1.50 [13C][18O]2 + [13C]H4(g) -121.63 -124.49 -2.86 [13C]H4 + [13C]O2(g) -3.34 -4.81 -1.47 [13C]O2 + [13C]O[18O](g) -5.72 -7.51 -1.79 [13C]O[18O] + [14C][18O]2(g) -18.87 -20.37 -1.50 [14C][18O]2 + [14C]H4(g) -131.79 -134.65 -2.86 [14C]H4 + [14C]O2(g) -13.50 -14.97 -1.47 [14C]O2 + [14C]O[18O](g) -15.89 -17.67 -1.79 [14C]O[18O] + [18O]2(g) -17.16 -19.45 -2.29 [18O]2 + C[18O]2(g) -6.74 -8.24 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.42 -2.26 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.57 3.14 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -2.36 5.84 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -7.25 0.44 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.58 -12.43 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.73 -7.03 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.52 -4.33 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.42 -9.73 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.46 -0.30 8.16 CaC[18O]3 + CaCO2[18O](s) -2.61 5.10 7.71 CaCO2[18O] + CaCO[18O]2(s) -5.30 2.40 7.70 CaCO[18O]2 + Calcite -0.40 -8.88 -8.48 CaCO3 + CH4(g) -119.66 -122.52 -2.86 CH4 + CO2(g) -1.38 -2.84 -1.47 CO2 + CO[18O](g) -3.76 -5.54 -1.79 CO[18O] + H2(g) -36.02 -39.17 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.15 -14.05 -2.89 O2 + O[18O](g) -13.85 -16.75 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 12. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 11. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 2.5000e-003 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.60e-005 + Calcite 5.50e-005 5.50e-005 9.83e-001 + CaCO2[18O](s) 3.39e-007 3.39e-007 6.05e-003 + CaCO[18O]2(s) 6.96e-010 6.96e-010 1.24e-005 + CaC[18O]3(s) 4.76e-013 4.76e-013 8.50e-009 + Ca[13C]O3(s) 6.09e-007 6.09e-007 1.09e-002 + Ca[13C]O2[18O](s) 3.75e-009 3.75e-009 6.70e-005 + Ca[13C]O[18O]2(s) 7.70e-012 7.70e-012 1.37e-007 + Ca[13C][18O]3(s) 5.27e-015 5.27e-015 9.41e-011 + Ca[14C]O3(s) 3.82e-017 3.82e-017 6.82e-013 + Ca[14C]O2[18O](s) 2.35e-019 2.35e-019 4.20e-015 + Ca[14C]O[18O]2(s) 4.82e-022 4.82e-022 8.62e-018 + Ca[14C][18O]3(s) 3.30e-025 3.29e-025 5.90e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-003 -4.9955 permil + R(13C) 1.10276e-002 -13.647 permil + R(14C) 6.88762e-013 58.574 pmc + R(18O) H2O(l) 1.99518e-003 -4.997 permil + R(18O) OH- 1.92121e-003 -41.884 permil + R(18O) H3O+ 2.04132e-003 18.011 permil + R(18O) O2(aq) 1.99518e-003 -4.997 permil + R(13C) CO2(aq) 1.09487e-002 -20.706 permil + R(14C) CO2(aq) 6.78931e-013 57.738 pmc + R(18O) CO2(aq) 2.07915e-003 36.877 permil + R(18O) HCO3- 1.99518e-003 -4.997 permil + R(13C) HCO3- 1.10440e-002 -12.187 permil + R(14C) HCO3- 6.90796e-013 58.747 pmc + R(18O) CO3-2 1.99518e-003 -4.997 permil + R(13C) CO3-2 1.10281e-002 -13.604 permil + R(14C) CO3-2 6.88815e-013 58.578 pmc + R(18O) Calcite 2.05262e-003 23.649 permil + R(13C) Calcite 1.10658e-002 -10.23 permil + R(14C) Calcite 6.93535e-013 58.98 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2732e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.2196e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5742e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.841e-003 5.824e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.441e-005 6.422e-005 + [14C] 4.023e-015 4.011e-015 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.089 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.841e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -3.015e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 30 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.225 -123.224 0.001 (0) +C(4) 5.841e-003 + HCO3- 4.704e-003 4.304e-003 -2.328 -2.366 -0.039 (0) + CO2 9.959e-004 9.976e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.802e-006 1.963e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.097e-006 1.006e-006 -5.960 -5.997 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.023e-008 6.033e-008 -7.220 -7.219 0.001 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 9.919e-040 + H2 4.960e-040 4.968e-040 -39.305 -39.304 0.001 (0) +O(0) 3.372e-014 + O2 1.680e-014 1.682e-014 -13.775 -13.774 0.001 (0) + O[18O] 6.702e-017 6.713e-017 -16.174 -16.173 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.186 -125.185 0.001 (0) +[13C](4) 6.441e-005 + H[13C]O3- 5.195e-005 4.753e-005 -4.284 -4.323 -0.039 (0) + [13C]O2 1.090e-005 1.092e-005 -4.962 -4.962 0.001 (0) + CaH[13C]O3+ 1.097e-006 1.006e-006 -5.960 -5.997 -0.037 (0) + H[13C][18O]O2- 1.037e-007 9.483e-008 -6.984 -7.023 -0.039 (0) + H[13C]O[18O]O- 1.037e-007 9.483e-008 -6.984 -7.023 -0.039 (0) + H[13C]O2[18O]- 1.037e-007 9.483e-008 -6.984 -7.023 -0.039 (0) + Ca[13C]O3 6.023e-008 6.033e-008 -7.220 -7.219 0.001 (0) + [13C]O[18O] 4.534e-008 4.542e-008 -7.343 -7.343 0.001 (0) + [13C]O3-2 3.090e-008 2.164e-008 -7.510 -7.665 -0.155 (0) + CaH[13C][18O]O2+ 2.189e-009 2.008e-009 -8.660 -8.697 -0.037 (0) + CaH[13C]O2[18O]+ 2.189e-009 2.008e-009 -8.660 -8.697 -0.037 (0) + CaH[13C]O[18O]O+ 2.189e-009 2.008e-009 -8.660 -8.697 -0.037 (0) + Ca[13C]O2[18O] 3.605e-010 3.611e-010 -9.443 -9.442 0.001 (0) + H[13C][18O]O[18O]- 2.068e-010 1.892e-010 -9.684 -9.723 -0.039 (0) + H[13C][18O]2O- 2.068e-010 1.892e-010 -9.684 -9.723 -0.039 (0) + H[13C]O[18O]2- 2.068e-010 1.892e-010 -9.684 -9.723 -0.039 (0) + [13C]O2[18O]-2 1.849e-010 1.295e-010 -9.733 -9.888 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -135.393 -135.393 0.001 (0) +[14C](4) 4.023e-015 + H[14C]O3- 3.250e-015 2.973e-015 -14.488 -14.527 -0.039 (0) + [14C]O2 6.762e-016 6.773e-016 -15.170 -15.169 0.001 (0) + CaH[14C]O3+ 6.862e-017 6.295e-017 -16.164 -16.201 -0.037 (0) + H[14C][18O]O2- 6.483e-018 5.931e-018 -17.188 -17.227 -0.039 (0) + H[14C]O[18O]O- 6.483e-018 5.931e-018 -17.188 -17.227 -0.039 (0) + H[14C]O2[18O]- 6.483e-018 5.931e-018 -17.188 -17.227 -0.039 (0) + Ca[14C]O3 3.762e-018 3.768e-018 -17.425 -17.424 0.001 (0) + [14C]O[18O] 2.812e-018 2.816e-018 -17.551 -17.550 0.001 (0) + [14C]O3-2 1.930e-018 1.352e-018 -17.715 -17.869 -0.155 (0) + CaH[14C]O2[18O]+ 1.369e-019 1.256e-019 -18.864 -18.901 -0.037 (0) + CaH[14C][18O]O2+ 1.369e-019 1.256e-019 -18.864 -18.901 -0.037 (0) + CaH[14C]O[18O]O+ 1.369e-019 1.256e-019 -18.864 -18.901 -0.037 (0) + Ca[14C]O2[18O] 2.252e-020 2.255e-020 -19.648 -19.647 0.001 (0) + H[14C]O[18O]2- 1.294e-020 1.183e-020 -19.888 -19.927 -0.039 (0) + H[14C][18O]2O- 1.294e-020 1.183e-020 -19.888 -19.927 -0.039 (0) + H[14C][18O]O[18O]- 1.294e-020 1.183e-020 -19.888 -19.927 -0.039 (0) + [14C]O2[18O]-2 1.155e-020 8.092e-021 -19.937 -20.092 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 6.715e-017 + O[18O] 6.702e-017 6.713e-017 -16.174 -16.173 0.001 (0) + [18O]2 6.686e-020 6.697e-020 -19.175 -19.174 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.32 -125.18 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.07 -20.57 -1.50 [14C][18O]2 + [14C]H4(g) -132.53 -135.39 -2.86 [14C]H4 + [14C]O2(g) -13.70 -15.17 -1.47 [14C]O2 + [14C]O[18O](g) -16.08 -17.87 -1.79 [14C]O[18O] + [18O]2(g) -16.88 -19.17 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.23 -12.07 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.38 -6.67 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.17 -3.97 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.06 -9.37 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.36 -123.22 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.15 -39.30 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.88 -13.77 -2.89 O2 + O[18O](g) -13.58 -16.47 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 13. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 12. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 3.0000e-003 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.44e-006 5.44e-006 1.09e-002 + Ca[13C]O2[18O](s) 3.35e-008 3.35e-008 6.70e-005 + Ca[13C]O[18O]2(s) 6.88e-011 6.88e-011 1.38e-007 + Ca[13C][18O]3(s) 4.71e-014 4.71e-014 9.42e-011 + Ca[14C]O3(s) 3.14e-016 3.14e-016 6.28e-013 + Ca[14C]O2[18O](s) 1.93e-018 1.93e-018 3.87e-015 + Ca[14C]O[18O]2(s) 3.97e-021 3.97e-021 7.94e-018 + Ca[14C][18O]3(s) 2.72e-024 2.71e-024 5.43e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-003 -4.9954 permil + R(13C) 1.10384e-002 -12.685 permil + R(14C) 6.34513e-013 53.96 pmc + R(18O) H2O(l) 1.99518e-003 -4.9969 permil + R(18O) OH- 1.92121e-003 -41.884 permil + R(18O) H3O+ 2.04132e-003 18.011 permil + R(18O) O2(aq) 1.99518e-003 -4.9969 permil + R(13C) CO2(aq) 1.09594e-002 -19.751 permil + R(14C) CO2(aq) 6.25457e-013 53.19 pmc + R(18O) CO2(aq) 2.07915e-003 36.877 permil + R(18O) HCO3- 1.99518e-003 -4.9969 permil + R(13C) HCO3- 1.10547e-002 -11.223 permil + R(14C) HCO3- 6.36387e-013 54.12 pmc + R(18O) CO3-2 1.99518e-003 -4.9969 permil + R(13C) CO3-2 1.10389e-002 -12.642 permil + R(14C) CO3-2 6.34562e-013 53.964 pmc + R(18O) Calcite 2.05262e-003 23.649 permil + R(13C) Calcite 1.10766e-002 -9.2642 permil + R(14C) Calcite 6.38911e-013 54.334 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2852e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.7756e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7063e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.841e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.447e-005 6.428e-005 + [14C] 3.706e-015 3.695e-015 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.126 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.841e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -3.009e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 25 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.523 -123.523 0.001 (0) +C(4) 5.841e-003 + HCO3- 4.704e-003 4.304e-003 -2.328 -2.366 -0.039 (0) + CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.963e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.098e-006 1.007e-006 -5.959 -5.997 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.028e-008 6.038e-008 -7.220 -7.219 0.001 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 8.355e-040 + H2 4.177e-040 4.184e-040 -39.379 -39.378 0.001 (0) +O(0) 4.754e-014 + O2 2.367e-014 2.371e-014 -13.626 -13.625 0.001 (0) + O[18O] 9.447e-017 9.462e-017 -16.025 -16.024 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.483 -125.483 0.001 (0) +[13C](4) 6.447e-005 + H[13C]O3- 5.200e-005 4.757e-005 -4.284 -4.323 -0.039 (0) + [13C]O2 1.091e-005 1.093e-005 -4.962 -4.961 0.001 (0) + CaH[13C]O3+ 1.098e-006 1.007e-006 -5.959 -5.997 -0.037 (0) + H[13C]O[18O]O- 1.038e-007 9.492e-008 -6.984 -7.023 -0.039 (0) + H[13C]O2[18O]- 1.038e-007 9.492e-008 -6.984 -7.023 -0.039 (0) + H[13C][18O]O2- 1.038e-007 9.492e-008 -6.984 -7.023 -0.039 (0) + Ca[13C]O3 6.028e-008 6.038e-008 -7.220 -7.219 0.001 (0) + [13C]O[18O] 4.539e-008 4.546e-008 -7.343 -7.342 0.001 (0) + [13C]O3-2 3.093e-008 2.166e-008 -7.510 -7.664 -0.155 (0) + CaH[13C]O2[18O]+ 2.191e-009 2.010e-009 -8.659 -8.697 -0.037 (0) + CaH[13C]O[18O]O+ 2.191e-009 2.010e-009 -8.659 -8.697 -0.037 (0) + CaH[13C][18O]O2+ 2.191e-009 2.010e-009 -8.659 -8.697 -0.037 (0) + Ca[13C]O2[18O] 3.608e-010 3.614e-010 -9.443 -9.442 0.001 (0) + H[13C][18O]O[18O]- 2.070e-010 1.894e-010 -9.684 -9.723 -0.039 (0) + H[13C][18O]2O- 2.070e-010 1.894e-010 -9.684 -9.723 -0.039 (0) + H[13C]O[18O]2- 2.070e-010 1.894e-010 -9.684 -9.723 -0.039 (0) + [13C]O2[18O]-2 1.851e-010 1.297e-010 -9.733 -9.887 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -135.727 -135.726 0.001 (0) +[14C](4) 3.706e-015 + H[14C]O3- 2.994e-015 2.739e-015 -14.524 -14.562 -0.039 (0) + [14C]O2 6.229e-016 6.239e-016 -15.206 -15.205 0.001 (0) + CaH[14C]O3+ 6.321e-017 5.799e-017 -16.199 -16.237 -0.037 (0) + H[14C][18O]O2- 5.973e-018 5.464e-018 -17.224 -17.262 -0.039 (0) + H[14C]O[18O]O- 5.973e-018 5.464e-018 -17.224 -17.262 -0.039 (0) + H[14C]O2[18O]- 5.973e-018 5.464e-018 -17.224 -17.262 -0.039 (0) + Ca[14C]O3 3.465e-018 3.471e-018 -17.460 -17.460 0.001 (0) + [14C]O[18O] 2.590e-018 2.594e-018 -17.587 -17.586 0.001 (0) + [14C]O3-2 1.778e-018 1.245e-018 -17.750 -17.905 -0.155 (0) + CaH[14C]O2[18O]+ 1.261e-019 1.157e-019 -18.899 -18.937 -0.037 (0) + CaH[14C][18O]O2+ 1.261e-019 1.157e-019 -18.899 -18.937 -0.037 (0) + CaH[14C]O[18O]O+ 1.261e-019 1.157e-019 -18.899 -18.937 -0.037 (0) + Ca[14C]O2[18O] 2.074e-020 2.078e-020 -19.683 -19.682 0.001 (0) + H[14C][18O]2O- 1.192e-020 1.090e-020 -19.924 -19.962 -0.039 (0) + H[14C][18O]O[18O]- 1.192e-020 1.090e-020 -19.924 -19.962 -0.039 (0) + H[14C]O[18O]2- 1.192e-020 1.090e-020 -19.924 -19.962 -0.039 (0) + [14C]O2[18O]-2 1.064e-020 7.454e-021 -19.973 -20.128 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 9.466e-017 + O[18O] 9.447e-017 9.462e-017 -16.025 -16.024 0.001 (0) + [18O]2 9.424e-020 9.440e-020 -19.026 -19.025 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.62 -125.48 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.10 -20.60 -1.50 [14C][18O]2 + [14C]H4(g) -132.87 -135.73 -2.86 [14C]H4 + [14C]O2(g) -13.74 -15.20 -1.47 [14C]O2 + [14C]O[18O](g) -16.12 -17.90 -1.79 [14C]O[18O] + [18O]2(g) -16.73 -19.03 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.27 -12.11 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.41 -6.71 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.20 -4.01 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.10 -9.41 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.66 -123.52 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.23 -39.38 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.73 -13.63 -2.89 O2 + O[18O](g) -13.43 -16.33 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 14. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 13. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 3.5000e-003 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.45e-006 5.45e-006 1.09e-002 + Ca[13C]O2[18O](s) 3.36e-008 3.36e-008 6.71e-005 + Ca[13C]O[18O]2(s) 6.89e-011 6.89e-011 1.38e-007 + Ca[13C][18O]3(s) 4.71e-014 4.71e-014 9.42e-011 + Ca[14C]O3(s) 2.89e-016 2.89e-016 5.79e-013 + Ca[14C]O2[18O](s) 1.78e-018 1.78e-018 3.56e-015 + Ca[14C]O[18O]2(s) 3.66e-021 3.66e-021 7.31e-018 + Ca[14C][18O]3(s) 2.50e-024 2.50e-024 5.00e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-003 -4.9952 permil + R(13C) 1.10483e-002 -11.798 permil + R(14C) 5.84537e-013 49.71 pmc + R(18O) H2O(l) 1.99518e-003 -4.9968 permil + R(18O) OH- 1.92121e-003 -41.884 permil + R(18O) H3O+ 2.04132e-003 18.011 permil + R(18O) O2(aq) 1.99518e-003 -4.9968 permil + R(13C) CO2(aq) 1.09692e-002 -18.87 permil + R(14C) CO2(aq) 5.76194e-013 49.001 pmc + R(18O) CO2(aq) 2.07915e-003 36.877 permil + R(18O) HCO3- 1.99518e-003 -4.9968 permil + R(13C) HCO3- 1.10647e-002 -10.334 permil + R(14C) HCO3- 5.86263e-013 49.857 pmc + R(18O) CO3-2 1.99518e-003 -4.9968 permil + R(13C) CO3-2 1.10488e-002 -11.755 permil + R(14C) CO3-2 5.84582e-013 49.714 pmc + R(18O) Calcite 2.05262e-003 23.649 permil + R(13C) Calcite 1.10866e-002 -8.3742 permil + R(14C) Calcite 5.88588e-013 50.055 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2577e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.6637e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.724e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.453e-005 6.434e-005 + [14C] 3.414e-015 3.404e-015 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.086 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -3.005e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 30 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.197 -123.196 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.304e-003 -2.328 -2.366 -0.039 (0) + CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.963e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.099e-006 1.008e-006 -5.959 -5.996 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.034e-008 6.044e-008 -7.219 -7.219 0.001 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 1.008e-039 + H2 5.040e-040 5.048e-040 -39.298 -39.297 0.001 (0) +O(0) 3.266e-014 + O2 1.626e-014 1.629e-014 -13.789 -13.788 0.001 (0) + O[18O] 6.490e-017 6.501e-017 -16.188 -16.187 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.157 -125.156 0.001 (0) +[13C](4) 6.453e-005 + H[13C]O3- 5.205e-005 4.762e-005 -4.284 -4.322 -0.039 (0) + [13C]O2 1.092e-005 1.094e-005 -4.962 -4.961 0.001 (0) + CaH[13C]O3+ 1.099e-006 1.008e-006 -5.959 -5.996 -0.037 (0) + H[13C]O2[18O]- 1.038e-007 9.500e-008 -6.984 -7.022 -0.039 (0) + H[13C][18O]O2- 1.038e-007 9.500e-008 -6.984 -7.022 -0.039 (0) + H[13C]O[18O]O- 1.038e-007 9.500e-008 -6.984 -7.022 -0.039 (0) + Ca[13C]O3 6.034e-008 6.044e-008 -7.219 -7.219 0.001 (0) + [13C]O[18O] 4.543e-008 4.550e-008 -7.343 -7.342 0.001 (0) + [13C]O3-2 3.095e-008 2.168e-008 -7.509 -7.664 -0.155 (0) + CaH[13C]O[18O]O+ 2.193e-009 2.012e-009 -8.659 -8.696 -0.037 (0) + CaH[13C][18O]O2+ 2.193e-009 2.012e-009 -8.659 -8.696 -0.037 (0) + CaH[13C]O2[18O]+ 2.193e-009 2.012e-009 -8.659 -8.696 -0.037 (0) + Ca[13C]O2[18O] 3.612e-010 3.618e-010 -9.442 -9.442 0.001 (0) + H[13C][18O]O[18O]- 2.072e-010 1.896e-010 -9.684 -9.722 -0.039 (0) + H[13C][18O]2O- 2.072e-010 1.896e-010 -9.684 -9.722 -0.039 (0) + H[13C]O[18O]2- 2.072e-010 1.896e-010 -9.684 -9.722 -0.039 (0) + [13C]O2[18O]-2 1.853e-010 1.298e-010 -9.732 -9.887 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -135.437 -135.436 0.001 (0) +[14C](4) 3.414e-015 + H[14C]O3- 2.758e-015 2.523e-015 -14.559 -14.598 -0.039 (0) + [14C]O2 5.738e-016 5.748e-016 -15.241 -15.241 0.001 (0) + CaH[14C]O3+ 5.823e-017 5.342e-017 -16.235 -16.272 -0.037 (0) + H[14C][18O]O2- 5.502e-018 5.034e-018 -17.259 -17.298 -0.039 (0) + H[14C]O[18O]O- 5.502e-018 5.034e-018 -17.259 -17.298 -0.039 (0) + H[14C]O2[18O]- 5.502e-018 5.034e-018 -17.259 -17.298 -0.039 (0) + Ca[14C]O3 3.192e-018 3.198e-018 -17.496 -17.495 0.001 (0) + [14C]O[18O] 2.386e-018 2.390e-018 -17.622 -17.622 0.001 (0) + [14C]O3-2 1.638e-018 1.147e-018 -17.786 -17.940 -0.155 (0) + CaH[14C]O2[18O]+ 1.162e-019 1.066e-019 -18.935 -18.972 -0.037 (0) + CaH[14C][18O]O2+ 1.162e-019 1.066e-019 -18.935 -18.972 -0.037 (0) + CaH[14C]O[18O]O+ 1.162e-019 1.066e-019 -18.935 -18.972 -0.037 (0) + Ca[14C]O2[18O] 1.911e-020 1.914e-020 -19.719 -19.718 0.001 (0) + H[14C][18O]O[18O]- 1.098e-020 1.004e-020 -19.959 -19.998 -0.039 (0) + H[14C]O[18O]2- 1.098e-020 1.004e-020 -19.959 -19.998 -0.039 (0) + H[14C][18O]2O- 1.098e-020 1.004e-020 -19.959 -19.998 -0.039 (0) + [14C]O2[18O]-2 9.802e-021 6.867e-021 -20.009 -20.163 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 6.503e-017 + O[18O] 6.490e-017 6.501e-017 -16.188 -16.187 0.001 (0) + [18O]2 6.474e-020 6.485e-020 -19.189 -19.188 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.30 -125.16 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.14 -20.64 -1.50 [14C][18O]2 + [14C]H4(g) -132.58 -135.44 -2.86 [14C]H4 + [14C]O2(g) -13.77 -15.24 -1.47 [14C]O2 + [14C]O[18O](g) -16.15 -17.94 -1.79 [14C]O[18O] + [18O]2(g) -16.90 -19.19 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.30 -12.15 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.45 -6.75 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.24 -4.05 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.14 -9.45 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.34 -123.20 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.15 -39.30 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.90 -13.79 -2.89 O2 + O[18O](g) -13.60 -16.49 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 15. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 14. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 4.0000e-003 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.45e-006 5.45e-006 1.09e-002 + Ca[13C]O2[18O](s) 3.36e-008 3.36e-008 6.72e-005 + Ca[13C]O[18O]2(s) 6.89e-011 6.89e-011 1.38e-007 + Ca[13C][18O]3(s) 4.72e-014 4.72e-014 9.43e-011 + Ca[14C]O3(s) 2.66e-016 2.66e-016 5.33e-013 + Ca[14C]O2[18O](s) 1.64e-018 1.64e-018 3.28e-015 + Ca[14C]O[18O]2(s) 3.37e-021 3.37e-021 6.74e-018 + Ca[14C][18O]3(s) 2.30e-024 2.30e-024 4.61e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-003 -4.9951 permil + R(13C) 1.10574e-002 -10.981 permil + R(14C) 5.38496e-013 45.795 pmc + R(18O) H2O(l) 1.99518e-003 -4.9966 permil + R(18O) OH- 1.92121e-003 -41.884 permil + R(18O) H3O+ 2.04132e-003 18.011 permil + R(18O) O2(aq) 1.99518e-003 -4.9966 permil + R(13C) CO2(aq) 1.09783e-002 -18.059 permil + R(14C) CO2(aq) 5.30811e-013 45.141 pmc + R(18O) CO2(aq) 2.07915e-003 36.877 permil + R(18O) HCO3- 1.99518e-003 -4.9966 permil + R(13C) HCO3- 1.10738e-002 -9.5159 permil + R(14C) HCO3- 5.40087e-013 45.93 pmc + R(18O) CO3-2 1.99518e-003 -4.9966 permil + R(13C) CO3-2 1.10579e-002 -10.937 permil + R(14C) CO3-2 5.38538e-013 45.798 pmc + R(18O) Calcite 2.05262e-003 23.65 permil + R(13C) Calcite 1.10957e-002 -7.554 permil + R(14C) Calcite 5.42228e-013 46.112 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2545e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.1078e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.8298e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.458e-005 6.439e-005 + [14C] 3.145e-015 3.136e-015 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.042 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.990e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 28 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -122.851 -122.850 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.963e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.100e-006 1.009e-006 -5.959 -5.996 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.039e-008 6.049e-008 -7.219 -7.218 0.001 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 1.230e-039 + H2 6.152e-040 6.162e-040 -39.211 -39.210 0.001 (0) +O(0) 2.192e-014 + O2 1.092e-014 1.093e-014 -13.962 -13.961 0.001 (0) + O[18O] 4.356e-017 4.363e-017 -16.361 -16.360 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -124.810 -124.810 0.001 (0) +[13C](4) 6.458e-005 + H[13C]O3- 5.209e-005 4.766e-005 -4.283 -4.322 -0.039 (0) + [13C]O2 1.093e-005 1.095e-005 -4.961 -4.961 0.001 (0) + CaH[13C]O3+ 1.100e-006 1.009e-006 -5.959 -5.996 -0.037 (0) + H[13C][18O]O2- 1.039e-007 9.508e-008 -6.983 -7.022 -0.039 (0) + H[13C]O[18O]O- 1.039e-007 9.508e-008 -6.983 -7.022 -0.039 (0) + H[13C]O2[18O]- 1.039e-007 9.508e-008 -6.983 -7.022 -0.039 (0) + Ca[13C]O3 6.039e-008 6.049e-008 -7.219 -7.218 0.001 (0) + [13C]O[18O] 4.546e-008 4.554e-008 -7.342 -7.342 0.001 (0) + [13C]O3-2 3.098e-008 2.170e-008 -7.509 -7.664 -0.155 (0) + CaH[13C][18O]O2+ 2.195e-009 2.013e-009 -8.659 -8.696 -0.037 (0) + CaH[13C]O2[18O]+ 2.195e-009 2.013e-009 -8.659 -8.696 -0.037 (0) + CaH[13C]O[18O]O+ 2.195e-009 2.013e-009 -8.659 -8.696 -0.037 (0) + Ca[13C]O2[18O] 3.615e-010 3.620e-010 -9.442 -9.441 0.001 (0) + H[13C][18O]O[18O]- 2.074e-010 1.897e-010 -9.683 -9.722 -0.039 (0) + H[13C][18O]2O- 2.074e-010 1.897e-010 -9.683 -9.722 -0.039 (0) + H[13C]O[18O]2- 2.074e-010 1.897e-010 -9.683 -9.722 -0.039 (0) + [13C]O2[18O]-2 1.854e-010 1.299e-010 -9.732 -9.886 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -135.126 -135.125 0.001 (0) +[14C](4) 3.145e-015 + H[14C]O3- 2.541e-015 2.324e-015 -14.595 -14.634 -0.039 (0) + [14C]O2 5.286e-016 5.295e-016 -15.277 -15.276 0.001 (0) + CaH[14C]O3+ 5.365e-017 4.921e-017 -16.270 -16.308 -0.037 (0) + H[14C][18O]O2- 5.069e-018 4.637e-018 -17.295 -17.334 -0.039 (0) + H[14C]O[18O]O- 5.069e-018 4.637e-018 -17.295 -17.334 -0.039 (0) + H[14C]O2[18O]- 5.069e-018 4.637e-018 -17.295 -17.334 -0.039 (0) + Ca[14C]O3 2.941e-018 2.946e-018 -17.532 -17.531 0.001 (0) + [14C]O[18O] 2.198e-018 2.202e-018 -17.658 -17.657 0.001 (0) + [14C]O3-2 1.509e-018 1.057e-018 -17.821 -17.976 -0.155 (0) + CaH[14C]O2[18O]+ 1.070e-019 9.819e-020 -18.970 -19.008 -0.037 (0) + CaH[14C][18O]O2+ 1.070e-019 9.819e-020 -18.970 -19.008 -0.037 (0) + CaH[14C]O[18O]O+ 1.070e-019 9.819e-020 -18.970 -19.008 -0.037 (0) + Ca[14C]O2[18O] 1.760e-020 1.763e-020 -19.754 -19.754 0.001 (0) + H[14C]O[18O]2- 1.011e-020 9.252e-021 -19.995 -20.034 -0.039 (0) + H[14C][18O]2O- 1.011e-020 9.252e-021 -19.995 -20.034 -0.039 (0) + H[14C][18O]O[18O]- 1.011e-020 9.252e-021 -19.995 -20.034 -0.039 (0) + [14C]O2[18O]-2 9.030e-021 6.326e-021 -20.044 -20.199 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 4.365e-017 + O[18O] 4.356e-017 4.363e-017 -16.361 -16.360 0.001 (0) + [18O]2 4.346e-020 4.353e-020 -19.362 -19.361 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -121.95 -124.81 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.17 -20.68 -1.50 [14C][18O]2 + [14C]H4(g) -132.27 -135.13 -2.86 [14C]H4 + [14C]O2(g) -13.81 -15.28 -1.47 [14C]O2 + [14C]O[18O](g) -16.19 -17.98 -1.79 [14C]O[18O] + [18O]2(g) -17.07 -19.36 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.34 -12.18 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.48 -6.78 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.27 -4.08 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.17 -9.48 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -119.99 -122.85 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.06 -39.21 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.07 -13.96 -2.89 O2 + O[18O](g) -13.77 -16.66 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 16. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 15. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 4.5000e-003 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.46e-006 5.46e-006 1.09e-002 + Ca[13C]O2[18O](s) 3.36e-008 3.36e-008 6.72e-005 + Ca[13C]O[18O]2(s) 6.90e-011 6.90e-011 1.38e-007 + Ca[13C][18O]3(s) 4.72e-014 4.72e-014 9.44e-011 + Ca[14C]O3(s) 2.46e-016 2.46e-016 4.91e-013 + Ca[14C]O2[18O](s) 1.51e-018 1.51e-018 3.02e-015 + Ca[14C]O[18O]2(s) 3.10e-021 3.10e-021 6.21e-018 + Ca[14C][18O]3(s) 2.12e-024 2.12e-024 4.25e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-003 -4.995 permil + R(13C) 1.10659e-002 -10.227 permil + R(14C) 4.96082e-013 42.188 pmc + R(18O) H2O(l) 1.99518e-003 -4.9965 permil + R(18O) OH- 1.92121e-003 -41.884 permil + R(18O) H3O+ 2.04132e-003 18.011 permil + R(18O) O2(aq) 1.99518e-003 -4.9965 permil + R(13C) CO2(aq) 1.09867e-002 -17.311 permil + R(14C) CO2(aq) 4.89002e-013 41.586 pmc + R(18O) CO2(aq) 2.07915e-003 36.877 permil + R(18O) HCO3- 1.99518e-003 -4.9965 permil + R(13C) HCO3- 1.10822e-002 -8.7616 permil + R(14C) HCO3- 4.97547e-013 42.312 pmc + R(18O) CO3-2 1.99518e-003 -4.9965 permil + R(13C) CO3-2 1.10663e-002 -10.184 permil + R(14C) CO3-2 4.96120e-013 42.191 pmc + R(18O) Calcite 2.05262e-003 23.65 permil + R(13C) Calcite 1.11042e-002 -6.7983 permil + R(14C) Calcite 4.99520e-013 42.48 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2436e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.8842e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6693e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.463e-005 6.444e-005 + [14C] 2.897e-015 2.889e-015 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.105 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.983e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 37 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.351 -123.351 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.963e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.101e-006 1.010e-006 -5.958 -5.996 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.043e-008 6.053e-008 -7.219 -7.218 0.001 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 9.225e-040 + H2 4.612e-040 4.620e-040 -39.336 -39.335 0.001 (0) +O(0) 3.900e-014 + O2 1.942e-014 1.945e-014 -13.712 -13.711 0.001 (0) + O[18O] 7.749e-017 7.762e-017 -16.111 -16.110 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.310 -125.310 0.001 (0) +[13C](4) 6.463e-005 + H[13C]O3- 5.213e-005 4.769e-005 -4.283 -4.322 -0.039 (0) + [13C]O2 1.094e-005 1.096e-005 -4.961 -4.960 0.001 (0) + CaH[13C]O3+ 1.101e-006 1.010e-006 -5.958 -5.996 -0.037 (0) + H[13C]O[18O]O- 1.040e-007 9.515e-008 -6.983 -7.022 -0.039 (0) + H[13C]O2[18O]- 1.040e-007 9.515e-008 -6.983 -7.022 -0.039 (0) + H[13C][18O]O2- 1.040e-007 9.515e-008 -6.983 -7.022 -0.039 (0) + Ca[13C]O3 6.043e-008 6.053e-008 -7.219 -7.218 0.001 (0) + [13C]O[18O] 4.550e-008 4.557e-008 -7.342 -7.341 0.001 (0) + [13C]O3-2 3.100e-008 2.172e-008 -7.509 -7.663 -0.155 (0) + CaH[13C]O2[18O]+ 2.196e-009 2.015e-009 -8.658 -8.696 -0.037 (0) + CaH[13C]O[18O]O+ 2.196e-009 2.015e-009 -8.658 -8.696 -0.037 (0) + CaH[13C][18O]O2+ 2.196e-009 2.015e-009 -8.658 -8.696 -0.037 (0) + Ca[13C]O2[18O] 3.617e-010 3.623e-010 -9.442 -9.441 0.001 (0) + H[13C][18O]O[18O]- 2.075e-010 1.898e-010 -9.683 -9.722 -0.039 (0) + H[13C][18O]2O- 2.075e-010 1.898e-010 -9.683 -9.722 -0.039 (0) + H[13C]O[18O]2- 2.075e-010 1.898e-010 -9.683 -9.722 -0.039 (0) + [13C]O2[18O]-2 1.856e-010 1.300e-010 -9.732 -9.886 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -135.662 -135.661 0.001 (0) +[14C](4) 2.897e-015 + H[14C]O3- 2.340e-015 2.141e-015 -14.631 -14.669 -0.039 (0) + [14C]O2 4.870e-016 4.878e-016 -15.312 -15.312 0.001 (0) + CaH[14C]O3+ 4.942e-017 4.534e-017 -16.306 -16.344 -0.037 (0) + H[14C][18O]O2- 4.670e-018 4.272e-018 -17.331 -17.369 -0.039 (0) + H[14C]O[18O]O- 4.670e-018 4.272e-018 -17.331 -17.369 -0.039 (0) + H[14C]O2[18O]- 4.670e-018 4.272e-018 -17.331 -17.369 -0.039 (0) + Ca[14C]O3 2.709e-018 2.714e-018 -17.567 -17.566 0.001 (0) + [14C]O[18O] 2.025e-018 2.028e-018 -17.694 -17.693 0.001 (0) + [14C]O3-2 1.390e-018 9.736e-019 -17.857 -18.012 -0.155 (0) + CaH[14C]O2[18O]+ 9.861e-020 9.045e-020 -19.006 -19.044 -0.037 (0) + CaH[14C][18O]O2+ 9.861e-020 9.045e-020 -19.006 -19.044 -0.037 (0) + CaH[14C]O[18O]O+ 9.861e-020 9.045e-020 -19.006 -19.044 -0.037 (0) + Ca[14C]O2[18O] 1.622e-020 1.624e-020 -19.790 -19.789 0.001 (0) + H[14C][18O]2O- 9.317e-021 8.523e-021 -20.031 -20.069 -0.039 (0) + H[14C][18O]O[18O]- 9.317e-021 8.523e-021 -20.031 -20.069 -0.039 (0) + H[14C]O[18O]2- 9.317e-021 8.523e-021 -20.031 -20.069 -0.039 (0) + [14C]O2[18O]-2 8.319e-021 5.828e-021 -20.080 -20.234 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 7.765e-017 + O[18O] 7.749e-017 7.762e-017 -16.111 -16.110 0.001 (0) + [18O]2 7.731e-020 7.744e-020 -19.112 -19.111 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.45 -125.31 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.21 -20.71 -1.50 [14C][18O]2 + [14C]H4(g) -132.80 -135.66 -2.86 [14C]H4 + [14C]O2(g) -13.84 -15.31 -1.47 [14C]O2 + [14C]O[18O](g) -16.22 -18.01 -1.79 [14C]O[18O] + [18O]2(g) -16.82 -19.11 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.37 -12.22 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.52 -6.82 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.31 -4.12 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.21 -9.52 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.49 -123.35 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.19 -39.34 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.82 -13.71 -2.89 O2 + O[18O](g) -13.52 -16.41 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 17. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 16. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 5.0000e-003 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.46e-006 5.46e-006 1.09e-002 + Ca[13C]O2[18O](s) 3.36e-008 3.36e-008 6.73e-005 + Ca[13C]O[18O]2(s) 6.90e-011 6.90e-011 1.38e-007 + Ca[13C][18O]3(s) 4.72e-014 4.72e-014 9.45e-011 + Ca[14C]O3(s) 2.26e-016 2.26e-016 4.52e-013 + Ca[14C]O2[18O](s) 1.39e-018 1.39e-018 2.79e-015 + Ca[14C]O[18O]2(s) 2.86e-021 2.86e-021 5.72e-018 + Ca[14C][18O]3(s) 1.96e-024 1.95e-024 3.91e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-003 -4.9948 permil + R(13C) 1.10736e-002 -9.5335 permil + R(14C) 4.57008e-013 38.865 pmc + R(18O) H2O(l) 1.99518e-003 -4.9963 permil + R(18O) OH- 1.92122e-003 -41.883 permil + R(18O) H3O+ 2.04132e-003 18.011 permil + R(18O) O2(aq) 1.99518e-003 -4.9963 permil + R(13C) CO2(aq) 1.09944e-002 -16.622 permil + R(14C) CO2(aq) 4.50485e-013 38.31 pmc + R(18O) CO2(aq) 2.07915e-003 36.877 permil + R(18O) HCO3- 1.99518e-003 -4.9963 permil + R(13C) HCO3- 1.10900e-002 -8.0665 permil + R(14C) HCO3- 4.58358e-013 38.98 pmc + R(18O) CO3-2 1.99518e-003 -4.9963 permil + R(13C) CO3-2 1.10741e-002 -9.4901 permil + R(14C) CO3-2 4.57043e-013 38.868 pmc + R(18O) Calcite 2.05262e-003 23.65 permil + R(13C) Calcite 1.11120e-002 -6.1019 permil + R(14C) Calcite 4.60175e-013 39.134 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2577e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 0 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6761e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.467e-005 6.448e-005 + [14C] 2.669e-015 2.661e-015 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.064 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.986e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 26 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.024 -123.023 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.963e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.102e-006 1.011e-006 -5.958 -5.995 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.048e-008 6.057e-008 -7.218 -7.218 0.001 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 1.114e-039 + H2 5.568e-040 5.577e-040 -39.254 -39.254 0.001 (0) +O(0) 2.676e-014 + O2 1.333e-014 1.335e-014 -13.875 -13.875 0.001 (0) + O[18O] 5.318e-017 5.327e-017 -16.274 -16.274 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -124.983 -124.982 0.001 (0) +[13C](4) 6.467e-005 + H[13C]O3- 5.217e-005 4.772e-005 -4.283 -4.321 -0.039 (0) + [13C]O2 1.095e-005 1.097e-005 -4.961 -4.960 0.001 (0) + CaH[13C]O3+ 1.102e-006 1.011e-006 -5.958 -5.995 -0.037 (0) + H[13C]O2[18O]- 1.041e-007 9.522e-008 -6.983 -7.021 -0.039 (0) + H[13C][18O]O2- 1.041e-007 9.522e-008 -6.983 -7.021 -0.039 (0) + H[13C]O[18O]O- 1.041e-007 9.522e-008 -6.983 -7.021 -0.039 (0) + Ca[13C]O3 6.048e-008 6.057e-008 -7.218 -7.218 0.001 (0) + [13C]O[18O] 4.553e-008 4.560e-008 -7.342 -7.341 0.001 (0) + [13C]O3-2 3.102e-008 2.173e-008 -7.508 -7.663 -0.155 (0) + CaH[13C]O[18O]O+ 2.198e-009 2.016e-009 -8.658 -8.695 -0.037 (0) + CaH[13C][18O]O2+ 2.198e-009 2.016e-009 -8.658 -8.695 -0.037 (0) + CaH[13C]O2[18O]+ 2.198e-009 2.016e-009 -8.658 -8.695 -0.037 (0) + Ca[13C]O2[18O] 3.620e-010 3.626e-010 -9.441 -9.441 0.001 (0) + H[13C][18O]O[18O]- 2.077e-010 1.900e-010 -9.683 -9.721 -0.039 (0) + H[13C][18O]2O- 2.077e-010 1.900e-010 -9.683 -9.721 -0.039 (0) + H[13C]O[18O]2- 2.077e-010 1.900e-010 -9.683 -9.721 -0.039 (0) + [13C]O2[18O]-2 1.857e-010 1.301e-010 -9.731 -9.886 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -135.371 -135.370 0.001 (0) +[14C](4) 2.669e-015 + H[14C]O3- 2.156e-015 1.972e-015 -14.666 -14.705 -0.039 (0) + [14C]O2 4.486e-016 4.494e-016 -15.348 -15.347 0.001 (0) + CaH[14C]O3+ 4.553e-017 4.176e-017 -16.342 -16.379 -0.037 (0) + H[14C][18O]O2- 4.302e-018 3.935e-018 -17.366 -17.405 -0.039 (0) + H[14C]O[18O]O- 4.302e-018 3.935e-018 -17.366 -17.405 -0.039 (0) + H[14C]O2[18O]- 4.302e-018 3.935e-018 -17.366 -17.405 -0.039 (0) + Ca[14C]O3 2.496e-018 2.500e-018 -17.603 -17.602 0.001 (0) + [14C]O[18O] 1.866e-018 1.869e-018 -17.729 -17.728 0.001 (0) + [14C]O3-2 1.280e-018 8.969e-019 -17.893 -18.047 -0.155 (0) + CaH[14C]O2[18O]+ 9.084e-020 8.333e-020 -19.042 -19.079 -0.037 (0) + CaH[14C][18O]O2+ 9.084e-020 8.333e-020 -19.042 -19.079 -0.037 (0) + CaH[14C]O[18O]O+ 9.084e-020 8.333e-020 -19.042 -19.079 -0.037 (0) + Ca[14C]O2[18O] 1.494e-020 1.496e-020 -19.826 -19.825 0.001 (0) + H[14C][18O]O[18O]- 8.583e-021 7.852e-021 -20.066 -20.105 -0.039 (0) + H[14C]O[18O]2- 8.583e-021 7.852e-021 -20.066 -20.105 -0.039 (0) + H[14C][18O]2O- 8.583e-021 7.852e-021 -20.066 -20.105 -0.039 (0) + [14C]O2[18O]-2 7.664e-021 5.369e-021 -20.116 -20.270 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 5.329e-017 + O[18O] 5.318e-017 5.327e-017 -16.274 -16.274 0.001 (0) + [18O]2 5.305e-020 5.314e-020 -19.275 -19.275 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.12 -124.98 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.24 -20.75 -1.50 [14C][18O]2 + [14C]H4(g) -132.51 -135.37 -2.86 [14C]H4 + [14C]O2(g) -13.88 -15.35 -1.47 [14C]O2 + [14C]O[18O](g) -16.26 -18.05 -1.79 [14C]O[18O] + [18O]2(g) -16.98 -19.27 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.41 -12.25 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.56 -6.85 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.34 -4.15 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.24 -9.55 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.16 -123.02 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.10 -39.25 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.98 -13.87 -2.89 O2 + O[18O](g) -13.68 -16.57 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 18. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 17. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 5.5000e-003 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.46e-006 5.46e-006 1.09e-002 + Ca[13C]O2[18O](s) 3.37e-008 3.37e-008 6.73e-005 + Ca[13C]O[18O]2(s) 6.91e-011 6.91e-011 1.38e-007 + Ca[13C][18O]3(s) 4.73e-014 4.73e-014 9.45e-011 + Ca[14C]O3(s) 2.08e-016 2.08e-016 4.17e-013 + Ca[14C]O2[18O](s) 1.28e-018 1.28e-018 2.57e-015 + Ca[14C]O[18O]2(s) 2.63e-021 2.63e-021 5.27e-018 + Ca[14C][18O]3(s) 1.80e-024 1.80e-024 3.60e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-003 -4.9947 permil + R(13C) 1.10808e-002 -8.8939 permil + R(14C) 4.21011e-013 35.804 pmc + R(18O) H2O(l) 1.99518e-003 -4.9962 permil + R(18O) OH- 1.92122e-003 -41.883 permil + R(18O) H3O+ 2.04132e-003 18.012 permil + R(18O) O2(aq) 1.99518e-003 -4.9962 permil + R(13C) CO2(aq) 1.10015e-002 -15.987 permil + R(14C) CO2(aq) 4.15002e-013 35.293 pmc + R(18O) CO2(aq) 2.07915e-003 36.878 permil + R(18O) HCO3- 1.99518e-003 -4.9962 permil + R(13C) HCO3- 1.10972e-002 -7.4261 permil + R(14C) HCO3- 4.22255e-013 35.909 pmc + R(18O) CO3-2 1.99518e-003 -4.9962 permil + R(13C) CO3-2 1.10812e-002 -8.8505 permil + R(14C) CO3-2 4.21044e-013 35.806 pmc + R(18O) Calcite 2.05262e-003 23.65 permil + R(13C) Calcite 1.11192e-002 -5.4601 permil + R(14C) Calcite 4.23929e-013 36.052 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2661e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7324e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.471e-005 6.453e-005 + [14C] 2.459e-015 2.452e-015 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.117 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.985e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 24 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.445 -123.445 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.102e-006 1.011e-006 -5.958 -5.995 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.051e-008 6.061e-008 -7.218 -7.217 0.001 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 8.738e-040 + H2 4.369e-040 4.376e-040 -39.360 -39.359 0.001 (0) +O(0) 4.346e-014 + O2 2.165e-014 2.168e-014 -13.665 -13.664 0.001 (0) + O[18O] 8.637e-017 8.652e-017 -16.064 -16.063 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.404 -125.403 0.001 (0) +[13C](4) 6.471e-005 + H[13C]O3- 5.220e-005 4.776e-005 -4.282 -4.321 -0.039 (0) + [13C]O2 1.096e-005 1.097e-005 -4.960 -4.960 0.001 (0) + CaH[13C]O3+ 1.102e-006 1.011e-006 -5.958 -5.995 -0.037 (0) + H[13C][18O]O2- 1.041e-007 9.528e-008 -6.982 -7.021 -0.039 (0) + H[13C]O[18O]O- 1.041e-007 9.528e-008 -6.982 -7.021 -0.039 (0) + H[13C]O2[18O]- 1.041e-007 9.528e-008 -6.982 -7.021 -0.039 (0) + Ca[13C]O3 6.051e-008 6.061e-008 -7.218 -7.217 0.001 (0) + [13C]O[18O] 4.556e-008 4.563e-008 -7.341 -7.341 0.001 (0) + [13C]O3-2 3.104e-008 2.175e-008 -7.508 -7.663 -0.155 (0) + CaH[13C][18O]O2+ 2.199e-009 2.017e-009 -8.658 -8.695 -0.037 (0) + CaH[13C]O2[18O]+ 2.199e-009 2.017e-009 -8.658 -8.695 -0.037 (0) + CaH[13C]O[18O]O+ 2.199e-009 2.017e-009 -8.658 -8.695 -0.037 (0) + Ca[13C]O2[18O] 3.622e-010 3.628e-010 -9.441 -9.440 0.001 (0) + H[13C][18O]O[18O]- 2.078e-010 1.901e-010 -9.682 -9.721 -0.039 (0) + H[13C][18O]2O- 2.078e-010 1.901e-010 -9.682 -9.721 -0.039 (0) + H[13C]O[18O]2- 2.078e-010 1.901e-010 -9.682 -9.721 -0.039 (0) + [13C]O2[18O]-2 1.858e-010 1.302e-010 -9.731 -9.886 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -135.827 -135.827 0.001 (0) +[14C](4) 2.459e-015 + H[14C]O3- 1.986e-015 1.817e-015 -14.702 -14.741 -0.039 (0) + [14C]O2 4.133e-016 4.140e-016 -15.384 -15.383 0.001 (0) + CaH[14C]O3+ 4.194e-017 3.847e-017 -16.377 -16.415 -0.037 (0) + H[14C][18O]O2- 3.963e-018 3.625e-018 -17.402 -17.441 -0.039 (0) + H[14C]O[18O]O- 3.963e-018 3.625e-018 -17.402 -17.441 -0.039 (0) + H[14C]O2[18O]- 3.963e-018 3.625e-018 -17.402 -17.441 -0.039 (0) + Ca[14C]O3 2.299e-018 2.303e-018 -17.638 -17.638 0.001 (0) + [14C]O[18O] 1.719e-018 1.721e-018 -17.765 -17.764 0.001 (0) + [14C]O3-2 1.179e-018 8.263e-019 -17.928 -18.083 -0.155 (0) + CaH[14C]O2[18O]+ 8.368e-020 7.676e-020 -19.077 -19.115 -0.037 (0) + CaH[14C][18O]O2+ 8.368e-020 7.676e-020 -19.077 -19.115 -0.037 (0) + CaH[14C]O[18O]O+ 8.368e-020 7.676e-020 -19.077 -19.115 -0.037 (0) + Ca[14C]O2[18O] 1.376e-020 1.379e-020 -19.861 -19.861 0.001 (0) + H[14C]O[18O]2- 7.907e-021 7.233e-021 -20.102 -20.141 -0.039 (0) + H[14C][18O]2O- 7.907e-021 7.233e-021 -20.102 -20.141 -0.039 (0) + H[14C][18O]O[18O]- 7.907e-021 7.233e-021 -20.102 -20.141 -0.039 (0) + [14C]O2[18O]-2 7.060e-021 4.946e-021 -20.151 -20.306 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 8.655e-017 + O[18O] 8.637e-017 8.652e-017 -16.064 -16.063 0.001 (0) + [18O]2 8.616e-020 8.631e-020 -19.065 -19.064 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.54 -125.40 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.28 -20.78 -1.50 [14C][18O]2 + [14C]H4(g) -132.97 -135.83 -2.86 [14C]H4 + [14C]O2(g) -13.91 -15.38 -1.47 [14C]O2 + [14C]O[18O](g) -16.30 -18.08 -1.79 [14C]O[18O] + [18O]2(g) -16.77 -19.06 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.44 -12.29 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.59 -6.89 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.38 -4.19 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.28 -9.59 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.58 -123.44 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.21 -39.36 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.77 -13.66 -2.89 O2 + O[18O](g) -13.47 -16.36 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 19. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 18. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 6.0000e-003 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.47e-006 5.47e-006 1.09e-002 + Ca[13C]O2[18O](s) 3.37e-008 3.37e-008 6.73e-005 + Ca[13C]O[18O]2(s) 6.91e-011 6.91e-011 1.38e-007 + Ca[13C][18O]3(s) 4.73e-014 4.73e-014 9.46e-011 + Ca[14C]O3(s) 1.92e-016 1.92e-016 3.84e-013 + Ca[14C]O2[18O](s) 1.18e-018 1.18e-018 2.36e-015 + Ca[14C]O[18O]2(s) 2.43e-021 2.43e-021 4.85e-018 + Ca[14C][18O]3(s) 1.66e-024 1.66e-024 3.32e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-003 -4.9946 permil + R(13C) 1.10874e-002 -8.3046 permil + R(14C) 3.87850e-013 32.984 pmc + R(18O) H2O(l) 1.99518e-003 -4.9961 permil + R(18O) OH- 1.92122e-003 -41.883 permil + R(18O) H3O+ 2.04132e-003 18.012 permil + R(18O) O2(aq) 1.99518e-003 -4.9961 permil + R(13C) CO2(aq) 1.10080e-002 -15.402 permil + R(14C) CO2(aq) 3.82314e-013 32.513 pmc + R(18O) CO2(aq) 2.07915e-003 36.878 permil + R(18O) HCO3- 1.99518e-003 -4.9961 permil + R(13C) HCO3- 1.11038e-002 -6.8359 permil + R(14C) HCO3- 3.88995e-013 33.081 pmc + R(18O) CO3-2 1.99518e-003 -4.9961 permil + R(13C) CO3-2 1.10878e-002 -8.2611 permil + R(14C) CO3-2 3.87880e-013 32.986 pmc + R(18O) Calcite 2.05262e-003 23.65 permil + R(13C) Calcite 1.11258e-002 -4.8688 permil + R(14C) Calcite 3.90538e-013 33.212 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2677e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.6621e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5596e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.475e-005 6.456e-005 + [14C] 2.265e-015 2.259e-015 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.123 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.983e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 23 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.499 -123.498 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.103e-006 1.012e-006 -5.957 -5.995 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.055e-008 6.065e-008 -7.218 -7.217 0.001 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 8.474e-040 + H2 4.237e-040 4.244e-040 -39.373 -39.372 0.001 (0) +O(0) 4.621e-014 + O2 2.301e-014 2.305e-014 -13.638 -13.637 0.001 (0) + O[18O] 9.183e-017 9.198e-017 -16.037 -16.036 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.457 -125.456 0.001 (0) +[13C](4) 6.475e-005 + H[13C]O3- 5.223e-005 4.778e-005 -4.282 -4.321 -0.039 (0) + [13C]O2 1.096e-005 1.098e-005 -4.960 -4.959 0.001 (0) + CaH[13C]O3+ 1.103e-006 1.012e-006 -5.957 -5.995 -0.037 (0) + H[13C]O[18O]O- 1.042e-007 9.534e-008 -6.982 -7.021 -0.039 (0) + H[13C]O2[18O]- 1.042e-007 9.534e-008 -6.982 -7.021 -0.039 (0) + H[13C][18O]O2- 1.042e-007 9.534e-008 -6.982 -7.021 -0.039 (0) + Ca[13C]O3 6.055e-008 6.065e-008 -7.218 -7.217 0.001 (0) + [13C]O[18O] 4.559e-008 4.566e-008 -7.341 -7.340 0.001 (0) + [13C]O3-2 3.106e-008 2.176e-008 -7.508 -7.662 -0.155 (0) + CaH[13C]O2[18O]+ 2.201e-009 2.019e-009 -8.657 -8.695 -0.037 (0) + CaH[13C]O[18O]O+ 2.201e-009 2.019e-009 -8.657 -8.695 -0.037 (0) + CaH[13C][18O]O2+ 2.201e-009 2.019e-009 -8.657 -8.695 -0.037 (0) + Ca[13C]O2[18O] 3.624e-010 3.630e-010 -9.441 -9.440 0.001 (0) + H[13C][18O]O[18O]- 2.079e-010 1.902e-010 -9.682 -9.721 -0.039 (0) + H[13C][18O]2O- 2.079e-010 1.902e-010 -9.682 -9.721 -0.039 (0) + H[13C]O[18O]2- 2.079e-010 1.902e-010 -9.682 -9.721 -0.039 (0) + [13C]O2[18O]-2 1.859e-010 1.302e-010 -9.731 -9.885 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -135.916 -135.916 0.001 (0) +[14C](4) 2.265e-015 + H[14C]O3- 1.830e-015 1.674e-015 -14.738 -14.776 -0.039 (0) + [14C]O2 3.807e-016 3.814e-016 -15.419 -15.419 0.001 (0) + CaH[14C]O3+ 3.864e-017 3.544e-017 -16.413 -16.450 -0.037 (0) + H[14C][18O]O2- 3.651e-018 3.340e-018 -17.438 -17.476 -0.039 (0) + H[14C]O[18O]O- 3.651e-018 3.340e-018 -17.438 -17.476 -0.039 (0) + H[14C]O2[18O]- 3.651e-018 3.340e-018 -17.438 -17.476 -0.039 (0) + Ca[14C]O3 2.118e-018 2.122e-018 -17.674 -17.673 0.001 (0) + [14C]O[18O] 1.583e-018 1.586e-018 -17.800 -17.800 0.001 (0) + [14C]O3-2 1.087e-018 7.612e-019 -17.964 -18.118 -0.155 (0) + CaH[14C]O2[18O]+ 7.709e-020 7.072e-020 -19.113 -19.150 -0.037 (0) + CaH[14C][18O]O2+ 7.709e-020 7.072e-020 -19.113 -19.150 -0.037 (0) + CaH[14C]O[18O]O+ 7.709e-020 7.072e-020 -19.113 -19.150 -0.037 (0) + Ca[14C]O2[18O] 1.268e-020 1.270e-020 -19.897 -19.896 0.001 (0) + H[14C][18O]2O- 7.284e-021 6.664e-021 -20.138 -20.176 -0.039 (0) + H[14C][18O]O[18O]- 7.284e-021 6.664e-021 -20.138 -20.176 -0.039 (0) + H[14C]O[18O]2- 7.284e-021 6.664e-021 -20.138 -20.176 -0.039 (0) + [14C]O2[18O]-2 6.504e-021 4.556e-021 -20.187 -20.341 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 9.201e-017 + O[18O] 9.183e-017 9.198e-017 -16.037 -16.036 0.001 (0) + [18O]2 9.161e-020 9.176e-020 -19.038 -19.037 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.60 -125.46 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.32 -20.82 -1.50 [14C][18O]2 + [14C]H4(g) -133.06 -135.92 -2.86 [14C]H4 + [14C]O2(g) -13.95 -15.42 -1.47 [14C]O2 + [14C]O[18O](g) -16.33 -18.12 -1.79 [14C]O[18O] + [18O]2(g) -16.75 -19.04 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.48 -12.32 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.63 -6.92 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.42 -4.22 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.31 -9.62 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.64 -123.50 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.22 -39.37 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.74 -13.64 -2.89 O2 + O[18O](g) -13.44 -16.34 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 20. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 19. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 6.5000e-003 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.47e-006 5.47e-006 1.09e-002 + Ca[13C]O2[18O](s) 3.37e-008 3.37e-008 6.74e-005 + Ca[13C]O[18O]2(s) 6.92e-011 6.92e-011 1.38e-007 + Ca[13C][18O]3(s) 4.73e-014 4.73e-014 9.46e-011 + Ca[14C]O3(s) 1.77e-016 1.77e-016 3.54e-013 + Ca[14C]O2[18O](s) 1.09e-018 1.09e-018 2.18e-015 + Ca[14C]O[18O]2(s) 2.23e-021 2.23e-021 4.47e-018 + Ca[14C][18O]3(s) 1.53e-024 1.53e-024 3.06e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9944 permil + R(13C) 1.10934e-002 -7.7616 permil + R(14C) 3.57300e-013 30.386 pmc + R(18O) H2O(l) 1.99518e-003 -4.9959 permil + R(18O) OH- 1.92122e-003 -41.883 permil + R(18O) H3O+ 2.04132e-003 18.012 permil + R(18O) O2(aq) 1.99518e-003 -4.9959 permil + R(13C) CO2(aq) 1.10140e-002 -14.863 permil + R(14C) CO2(aq) 3.52201e-013 29.952 pmc + R(18O) CO2(aq) 2.07915e-003 36.878 permil + R(18O) HCO3- 1.99518e-003 -4.9959 permil + R(13C) HCO3- 1.11099e-002 -6.292 permil + R(14C) HCO3- 3.58355e-013 30.475 pmc + R(18O) CO3-2 1.99518e-003 -4.9959 permil + R(13C) CO3-2 1.10939e-002 -7.7181 permil + R(14C) CO3-2 3.57328e-013 30.388 pmc + R(18O) Calcite 2.05262e-003 23.65 permil + R(13C) Calcite 1.11319e-002 -4.3238 permil + R(14C) Calcite 3.59776e-013 30.596 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2654e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 1.1102e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7163e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.479e-005 6.460e-005 + [14C] 2.087e-015 2.081e-015 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.116 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -3.000e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 26 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.443 -123.442 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.104e-006 1.012e-006 -5.957 -5.995 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.058e-008 6.068e-008 -7.218 -7.217 0.001 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 8.749e-040 + H2 4.374e-040 4.382e-040 -39.359 -39.358 0.001 (0) +O(0) 4.335e-014 + O2 2.159e-014 2.163e-014 -13.666 -13.665 0.001 (0) + O[18O] 8.615e-017 8.629e-017 -16.065 -16.064 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.401 -125.401 0.001 (0) +[13C](4) 6.479e-005 + H[13C]O3- 5.226e-005 4.781e-005 -4.282 -4.320 -0.039 (0) + [13C]O2 1.097e-005 1.099e-005 -4.960 -4.959 0.001 (0) + CaH[13C]O3+ 1.104e-006 1.012e-006 -5.957 -5.995 -0.037 (0) + H[13C]O2[18O]- 1.043e-007 9.539e-008 -6.982 -7.021 -0.039 (0) + H[13C][18O]O2- 1.043e-007 9.539e-008 -6.982 -7.021 -0.039 (0) + H[13C]O[18O]O- 1.043e-007 9.539e-008 -6.982 -7.021 -0.039 (0) + Ca[13C]O3 6.058e-008 6.068e-008 -7.218 -7.217 0.001 (0) + [13C]O[18O] 4.561e-008 4.568e-008 -7.341 -7.340 0.001 (0) + [13C]O3-2 3.108e-008 2.177e-008 -7.508 -7.662 -0.155 (0) + CaH[13C]O[18O]O+ 2.202e-009 2.020e-009 -8.657 -8.695 -0.037 (0) + CaH[13C][18O]O2+ 2.202e-009 2.020e-009 -8.657 -8.695 -0.037 (0) + CaH[13C]O2[18O]+ 2.202e-009 2.020e-009 -8.657 -8.695 -0.037 (0) + Ca[13C]O2[18O] 3.626e-010 3.632e-010 -9.441 -9.440 0.001 (0) + H[13C][18O]O[18O]- 2.080e-010 1.903e-010 -9.682 -9.721 -0.039 (0) + H[13C][18O]2O- 2.080e-010 1.903e-010 -9.682 -9.721 -0.039 (0) + H[13C]O[18O]2- 2.080e-010 1.903e-010 -9.682 -9.721 -0.039 (0) + [13C]O2[18O]-2 1.860e-010 1.303e-010 -9.730 -9.885 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -135.896 -135.896 0.001 (0) +[14C](4) 2.087e-015 + H[14C]O3- 1.686e-015 1.542e-015 -14.773 -14.812 -0.039 (0) + [14C]O2 3.507e-016 3.513e-016 -15.455 -15.454 0.001 (0) + CaH[14C]O3+ 3.559e-017 3.265e-017 -16.449 -16.486 -0.037 (0) + H[14C][18O]O2- 3.363e-018 3.077e-018 -17.473 -17.512 -0.039 (0) + H[14C]O[18O]O- 3.363e-018 3.077e-018 -17.473 -17.512 -0.039 (0) + H[14C]O2[18O]- 3.363e-018 3.077e-018 -17.473 -17.512 -0.039 (0) + Ca[14C]O3 1.951e-018 1.955e-018 -17.710 -17.709 0.001 (0) + [14C]O[18O] 1.458e-018 1.461e-018 -17.836 -17.835 0.001 (0) + [14C]O3-2 1.001e-018 7.012e-019 -18.000 -18.154 -0.155 (0) + CaH[14C]O2[18O]+ 7.102e-020 6.515e-020 -19.149 -19.186 -0.037 (0) + CaH[14C][18O]O2+ 7.102e-020 6.515e-020 -19.149 -19.186 -0.037 (0) + CaH[14C]O[18O]O+ 7.102e-020 6.515e-020 -19.149 -19.186 -0.037 (0) + Ca[14C]O2[18O] 1.168e-020 1.170e-020 -19.933 -19.932 0.001 (0) + H[14C][18O]O[18O]- 6.710e-021 6.139e-021 -20.173 -20.212 -0.039 (0) + H[14C]O[18O]2- 6.710e-021 6.139e-021 -20.173 -20.212 -0.039 (0) + H[14C][18O]2O- 6.710e-021 6.139e-021 -20.173 -20.212 -0.039 (0) + [14C]O2[18O]-2 5.991e-021 4.197e-021 -20.222 -20.377 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 8.632e-017 + O[18O] 8.615e-017 8.629e-017 -16.065 -16.064 0.001 (0) + [18O]2 8.594e-020 8.608e-020 -19.066 -19.065 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.54 -125.40 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.35 -20.85 -1.50 [14C][18O]2 + [14C]H4(g) -133.04 -135.90 -2.86 [14C]H4 + [14C]O2(g) -13.99 -15.45 -1.47 [14C]O2 + [14C]O[18O](g) -16.37 -18.15 -1.79 [14C]O[18O] + [18O]2(g) -16.77 -19.07 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.51 -12.36 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.66 -6.96 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.45 -4.26 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.35 -9.66 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.58 -123.44 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.21 -39.36 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.77 -13.67 -2.89 O2 + O[18O](g) -13.47 -16.37 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 21. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 20. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 7.0000e-003 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.47e-006 5.47e-006 1.09e-002 + Ca[13C]O2[18O](s) 3.37e-008 3.37e-008 6.74e-005 + Ca[13C]O[18O]2(s) 6.92e-011 6.92e-011 1.38e-007 + Ca[13C][18O]3(s) 4.73e-014 4.73e-014 9.47e-011 + Ca[14C]O3(s) 1.63e-016 1.63e-016 3.26e-013 + Ca[14C]O2[18O](s) 1.00e-018 1.00e-018 2.01e-015 + Ca[14C]O[18O]2(s) 2.06e-021 2.06e-021 4.12e-018 + Ca[14C][18O]3(s) 1.41e-024 1.41e-024 2.82e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9943 permil + R(13C) 1.10990e-002 -7.2611 permil + R(14C) 3.29157e-013 27.992 pmc + R(18O) H2O(l) 1.99518e-003 -4.9958 permil + R(18O) OH- 1.92122e-003 -41.883 permil + R(18O) H3O+ 2.04132e-003 18.012 permil + R(18O) O2(aq) 1.99518e-003 -4.9958 permil + R(13C) CO2(aq) 1.10196e-002 -14.366 permil + R(14C) CO2(aq) 3.24459e-013 27.593 pmc + R(18O) CO2(aq) 2.07915e-003 36.878 permil + R(18O) HCO3- 1.99518e-003 -4.9958 permil + R(13C) HCO3- 1.11155e-002 -5.7908 permil + R(14C) HCO3- 3.30129e-013 28.075 pmc + R(18O) CO3-2 1.99518e-003 -4.9958 permil + R(13C) CO3-2 1.10995e-002 -7.2176 permil + R(14C) CO3-2 3.29182e-013 27.994 pmc + R(18O) Calcite 2.05262e-003 23.65 permil + R(13C) Calcite 1.11375e-002 -3.8217 permil + R(14C) Calcite 3.31438e-013 28.186 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2371e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 8.8818e-013 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.771e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.482e-005 6.463e-005 + [14C] 1.922e-015 1.917e-015 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.093 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.996e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 18 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.258 -123.258 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.104e-006 1.013e-006 -5.957 -5.994 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.061e-008 6.071e-008 -7.217 -7.217 0.001 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 9.732e-040 + H2 4.866e-040 4.874e-040 -39.313 -39.312 0.001 (0) +O(0) 3.504e-014 + O2 1.745e-014 1.748e-014 -13.758 -13.758 0.001 (0) + O[18O] 6.963e-017 6.974e-017 -16.157 -16.157 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.216 -125.215 0.001 (0) +[13C](4) 6.482e-005 + H[13C]O3- 5.228e-005 4.783e-005 -4.282 -4.320 -0.039 (0) + [13C]O2 1.097e-005 1.099e-005 -4.960 -4.959 0.001 (0) + CaH[13C]O3+ 1.104e-006 1.013e-006 -5.957 -5.994 -0.037 (0) + H[13C][18O]O2- 1.043e-007 9.544e-008 -6.982 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.043e-007 9.544e-008 -6.982 -7.020 -0.039 (0) + H[13C]O2[18O]- 1.043e-007 9.544e-008 -6.982 -7.020 -0.039 (0) + Ca[13C]O3 6.061e-008 6.071e-008 -7.217 -7.217 0.001 (0) + [13C]O[18O] 4.563e-008 4.571e-008 -7.341 -7.340 0.001 (0) + [13C]O3-2 3.109e-008 2.178e-008 -7.507 -7.662 -0.155 (0) + CaH[13C][18O]O2+ 2.203e-009 2.021e-009 -8.657 -8.694 -0.037 (0) + CaH[13C]O2[18O]+ 2.203e-009 2.021e-009 -8.657 -8.694 -0.037 (0) + CaH[13C]O[18O]O+ 2.203e-009 2.021e-009 -8.657 -8.694 -0.037 (0) + Ca[13C]O2[18O] 3.628e-010 3.634e-010 -9.440 -9.440 0.001 (0) + H[13C][18O]O[18O]- 2.081e-010 1.904e-010 -9.682 -9.720 -0.039 (0) + H[13C][18O]2O- 2.081e-010 1.904e-010 -9.682 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.081e-010 1.904e-010 -9.682 -9.720 -0.039 (0) + [13C]O2[18O]-2 1.861e-010 1.304e-010 -9.730 -9.885 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -135.747 -135.746 0.001 (0) +[14C](4) 1.922e-015 + H[14C]O3- 1.553e-015 1.421e-015 -14.809 -14.848 -0.039 (0) + [14C]O2 3.231e-016 3.236e-016 -15.491 -15.490 0.001 (0) + CaH[14C]O3+ 3.279e-017 3.008e-017 -16.484 -16.522 -0.037 (0) + H[14C][18O]O2- 3.098e-018 2.834e-018 -17.509 -17.548 -0.039 (0) + H[14C]O[18O]O- 3.098e-018 2.834e-018 -17.509 -17.548 -0.039 (0) + H[14C]O2[18O]- 3.098e-018 2.834e-018 -17.509 -17.548 -0.039 (0) + Ca[14C]O3 1.798e-018 1.801e-018 -17.745 -17.745 0.001 (0) + [14C]O[18O] 1.344e-018 1.346e-018 -17.872 -17.871 0.001 (0) + [14C]O3-2 9.221e-019 6.460e-019 -18.035 -18.190 -0.155 (0) + CaH[14C]O2[18O]+ 6.542e-020 6.002e-020 -19.184 -19.222 -0.037 (0) + CaH[14C][18O]O2+ 6.542e-020 6.002e-020 -19.184 -19.222 -0.037 (0) + CaH[14C]O[18O]O+ 6.542e-020 6.002e-020 -19.184 -19.222 -0.037 (0) + Ca[14C]O2[18O] 1.076e-020 1.078e-020 -19.968 -19.967 0.001 (0) + H[14C]O[18O]2- 6.181e-021 5.655e-021 -20.209 -20.248 -0.039 (0) + H[14C][18O]2O- 6.181e-021 5.655e-021 -20.209 -20.248 -0.039 (0) + H[14C][18O]O[18O]- 6.181e-021 5.655e-021 -20.209 -20.248 -0.039 (0) + [14C]O2[18O]-2 5.520e-021 3.867e-021 -20.258 -20.413 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 6.976e-017 + O[18O] 6.963e-017 6.974e-017 -16.157 -16.157 0.001 (0) + [18O]2 6.946e-020 6.957e-020 -19.158 -19.158 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.36 -125.22 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.39 -20.89 -1.50 [14C][18O]2 + [14C]H4(g) -132.89 -135.75 -2.86 [14C]H4 + [14C]O2(g) -14.02 -15.49 -1.47 [14C]O2 + [14C]O[18O](g) -16.40 -18.19 -1.79 [14C]O[18O] + [18O]2(g) -16.87 -19.16 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.55 -12.40 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.70 -7.00 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.49 -4.30 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.39 -9.70 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.40 -123.26 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.16 -39.31 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.87 -13.76 -2.89 O2 + O[18O](g) -13.57 -16.46 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 22. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 21. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 7.5000e-003 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.48e-006 5.48e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.37e-008 3.37e-008 6.74e-005 + Ca[13C]O[18O]2(s) 6.92e-011 6.92e-011 1.38e-007 + Ca[13C][18O]3(s) 4.74e-014 4.74e-014 9.47e-011 + Ca[14C]O3(s) 1.50e-016 1.50e-016 3.00e-013 + Ca[14C]O2[18O](s) 9.24e-019 9.24e-019 1.85e-015 + Ca[14C]O[18O]2(s) 1.90e-021 1.90e-021 3.79e-018 + Ca[14C][18O]3(s) 1.30e-024 1.30e-024 2.60e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9941 permil + R(13C) 1.11042e-002 -6.8 permil + R(14C) 3.03230e-013 25.787 pmc + R(18O) H2O(l) 1.99518e-003 -4.9957 permil + R(18O) OH- 1.92122e-003 -41.883 permil + R(18O) H3O+ 2.04132e-003 18.012 permil + R(18O) O2(aq) 1.99518e-003 -4.9957 permil + R(13C) CO2(aq) 1.10247e-002 -13.908 permil + R(14C) CO2(aq) 2.98902e-013 25.419 pmc + R(18O) CO2(aq) 2.07915e-003 36.878 permil + R(18O) HCO3- 1.99518e-003 -4.9957 permil + R(13C) HCO3- 1.11206e-002 -5.329 permil + R(14C) HCO3- 3.04125e-013 25.863 pmc + R(18O) CO3-2 1.99518e-003 -4.9957 permil + R(13C) CO3-2 1.11047e-002 -6.7565 permil + R(14C) CO3-2 3.03253e-013 25.789 pmc + R(18O) Calcite 2.05262e-003 23.651 permil + R(13C) Calcite 1.11426e-002 -3.3589 permil + R(14C) Calcite 3.05331e-013 25.966 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2577e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 4.4409e-013 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6789e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.485e-005 6.466e-005 + [14C] 1.771e-015 1.766e-015 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.135 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.982e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 22 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.591 -123.590 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.105e-006 1.013e-006 -5.957 -5.994 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.064e-008 6.074e-008 -7.217 -7.217 0.001 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 8.036e-040 + H2 4.018e-040 4.025e-040 -39.396 -39.395 0.001 (0) +O(0) 5.138e-014 + O2 2.559e-014 2.563e-014 -13.592 -13.591 0.001 (0) + O[18O] 1.021e-016 1.023e-016 -15.991 -15.990 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.548 -125.548 0.001 (0) +[13C](4) 6.485e-005 + H[13C]O3- 5.231e-005 4.786e-005 -4.281 -4.320 -0.039 (0) + [13C]O2 1.098e-005 1.100e-005 -4.959 -4.959 0.001 (0) + CaH[13C]O3+ 1.105e-006 1.013e-006 -5.957 -5.994 -0.037 (0) + H[13C]O[18O]O- 1.044e-007 9.548e-008 -6.981 -7.020 -0.039 (0) + H[13C]O2[18O]- 1.044e-007 9.548e-008 -6.981 -7.020 -0.039 (0) + H[13C][18O]O2- 1.044e-007 9.548e-008 -6.981 -7.020 -0.039 (0) + Ca[13C]O3 6.064e-008 6.074e-008 -7.217 -7.217 0.001 (0) + [13C]O[18O] 4.565e-008 4.573e-008 -7.341 -7.340 0.001 (0) + [13C]O3-2 3.111e-008 2.179e-008 -7.507 -7.662 -0.155 (0) + CaH[13C]O2[18O]+ 2.204e-009 2.022e-009 -8.657 -8.694 -0.037 (0) + CaH[13C]O[18O]O+ 2.204e-009 2.022e-009 -8.657 -8.694 -0.037 (0) + CaH[13C][18O]O2+ 2.204e-009 2.022e-009 -8.657 -8.694 -0.037 (0) + Ca[13C]O2[18O] 3.630e-010 3.636e-010 -9.440 -9.439 0.001 (0) + H[13C][18O]O[18O]- 2.082e-010 1.905e-010 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.082e-010 1.905e-010 -9.681 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.082e-010 1.905e-010 -9.681 -9.720 -0.039 (0) + [13C]O2[18O]-2 1.862e-010 1.304e-010 -9.730 -9.885 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.115 -136.115 0.001 (0) +[14C](4) 1.771e-015 + H[14C]O3- 1.431e-015 1.309e-015 -14.845 -14.883 -0.039 (0) + [14C]O2 2.977e-016 2.981e-016 -15.526 -15.526 0.001 (0) + CaH[14C]O3+ 3.021e-017 2.771e-017 -16.520 -16.557 -0.037 (0) + H[14C][18O]O2- 2.854e-018 2.611e-018 -17.545 -17.583 -0.039 (0) + H[14C]O[18O]O- 2.854e-018 2.611e-018 -17.545 -17.583 -0.039 (0) + H[14C]O2[18O]- 2.854e-018 2.611e-018 -17.545 -17.583 -0.039 (0) + Ca[14C]O3 1.656e-018 1.659e-018 -17.781 -17.780 0.001 (0) + [14C]O[18O] 1.238e-018 1.240e-018 -17.907 -17.907 0.001 (0) + [14C]O3-2 8.495e-019 5.951e-019 -18.071 -18.225 -0.155 (0) + CaH[14C]O2[18O]+ 6.027e-020 5.529e-020 -19.220 -19.257 -0.037 (0) + CaH[14C][18O]O2+ 6.027e-020 5.529e-020 -19.220 -19.257 -0.037 (0) + CaH[14C]O[18O]O+ 6.027e-020 5.529e-020 -19.220 -19.257 -0.037 (0) + Ca[14C]O2[18O] 9.912e-021 9.928e-021 -20.004 -20.003 0.001 (0) + H[14C][18O]2O- 5.695e-021 5.210e-021 -20.245 -20.283 -0.039 (0) + H[14C][18O]O[18O]- 5.695e-021 5.210e-021 -20.245 -20.283 -0.039 (0) + H[14C]O[18O]2- 5.695e-021 5.210e-021 -20.245 -20.283 -0.039 (0) + [14C]O2[18O]-2 5.085e-021 3.562e-021 -20.294 -20.448 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 1.023e-016 + O[18O] 1.021e-016 1.023e-016 -15.991 -15.990 0.001 (0) + [18O]2 1.019e-019 1.020e-019 -18.992 -18.991 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.69 -125.55 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.42 -20.93 -1.50 [14C][18O]2 + [14C]H4(g) -133.25 -136.11 -2.86 [14C]H4 + [14C]O2(g) -14.06 -15.53 -1.47 [14C]O2 + [14C]O[18O](g) -16.44 -18.23 -1.79 [14C]O[18O] + [18O]2(g) -16.70 -18.99 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.59 -12.43 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.73 -7.03 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.52 -4.33 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.42 -9.73 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.73 -123.59 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.25 -39.40 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.70 -13.59 -2.89 O2 + O[18O](g) -13.40 -16.29 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 23. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 22. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 8.0000e-003 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.48e-006 5.48e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.37e-008 3.37e-008 6.75e-005 + Ca[13C]O[18O]2(s) 6.92e-011 6.92e-011 1.38e-007 + Ca[13C][18O]3(s) 4.74e-014 4.74e-014 9.48e-011 + Ca[14C]O3(s) 1.38e-016 1.38e-016 2.76e-013 + Ca[14C]O2[18O](s) 8.51e-019 8.51e-019 1.70e-015 + Ca[14C]O[18O]2(s) 1.75e-021 1.75e-021 3.49e-018 + Ca[14C][18O]3(s) 1.20e-024 1.19e-024 2.39e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.994 permil + R(13C) 1.11089e-002 -6.3751 permil + R(14C) 2.79345e-013 23.756 pmc + R(18O) H2O(l) 1.99518e-003 -4.9955 permil + R(18O) OH- 1.92122e-003 -41.883 permil + R(18O) H3O+ 2.04132e-003 18.012 permil + R(18O) O2(aq) 1.99518e-003 -4.9955 permil + R(13C) CO2(aq) 1.10294e-002 -13.486 permil + R(14C) CO2(aq) 2.75358e-013 23.417 pmc + R(18O) CO2(aq) 2.07915e-003 36.878 permil + R(18O) HCO3- 1.99518e-003 -4.9955 permil + R(13C) HCO3- 1.11254e-002 -4.9035 permil + R(14C) HCO3- 2.80170e-013 23.826 pmc + R(18O) CO3-2 1.99518e-003 -4.9955 permil + R(13C) CO3-2 1.11094e-002 -6.3315 permil + R(14C) CO3-2 2.79366e-013 23.758 pmc + R(18O) Calcite 2.05262e-003 23.651 permil + R(13C) Calcite 1.11474e-002 -2.9325 permil + R(14C) Calcite 2.81281e-013 23.921 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2736e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.4417e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.625e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.488e-005 6.469e-005 + [14C] 1.631e-015 1.627e-015 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.173 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.983e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 26 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.897 -123.896 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.105e-006 1.014e-006 -5.957 -5.994 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.067e-008 6.077e-008 -7.217 -7.216 0.001 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 6.739e-040 + H2 3.369e-040 3.375e-040 -39.472 -39.472 0.001 (0) +O(0) 7.308e-014 + O2 3.639e-014 3.645e-014 -13.439 -13.438 0.001 (0) + O[18O] 1.452e-016 1.455e-016 -15.838 -15.837 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.854 -125.854 0.001 (0) +[13C](4) 6.488e-005 + H[13C]O3- 5.233e-005 4.788e-005 -4.281 -4.320 -0.039 (0) + [13C]O2 1.098e-005 1.100e-005 -4.959 -4.959 0.001 (0) + CaH[13C]O3+ 1.105e-006 1.014e-006 -5.957 -5.994 -0.037 (0) + H[13C]O2[18O]- 1.044e-007 9.552e-008 -6.981 -7.020 -0.039 (0) + H[13C][18O]O2- 1.044e-007 9.552e-008 -6.981 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.044e-007 9.552e-008 -6.981 -7.020 -0.039 (0) + Ca[13C]O3 6.067e-008 6.077e-008 -7.217 -7.216 0.001 (0) + [13C]O[18O] 4.567e-008 4.575e-008 -7.340 -7.340 0.001 (0) + [13C]O3-2 3.112e-008 2.180e-008 -7.507 -7.662 -0.155 (0) + CaH[13C]O[18O]O+ 2.205e-009 2.022e-009 -8.657 -8.694 -0.037 (0) + CaH[13C][18O]O2+ 2.205e-009 2.022e-009 -8.657 -8.694 -0.037 (0) + CaH[13C]O2[18O]+ 2.205e-009 2.022e-009 -8.657 -8.694 -0.037 (0) + Ca[13C]O2[18O] 3.631e-010 3.637e-010 -9.440 -9.439 0.001 (0) + H[13C][18O]O[18O]- 2.083e-010 1.906e-010 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.083e-010 1.906e-010 -9.681 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.083e-010 1.906e-010 -9.681 -9.720 -0.039 (0) + [13C]O2[18O]-2 1.863e-010 1.305e-010 -9.730 -9.884 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.457 -136.456 0.001 (0) +[14C](4) 1.631e-015 + H[14C]O3- 1.318e-015 1.206e-015 -14.880 -14.919 -0.039 (0) + [14C]O2 2.742e-016 2.747e-016 -15.562 -15.561 0.001 (0) + CaH[14C]O3+ 2.783e-017 2.553e-017 -16.556 -16.593 -0.037 (0) + H[14C][18O]O2- 2.629e-018 2.405e-018 -17.580 -17.619 -0.039 (0) + H[14C]O[18O]O- 2.629e-018 2.405e-018 -17.580 -17.619 -0.039 (0) + H[14C]O2[18O]- 2.629e-018 2.405e-018 -17.580 -17.619 -0.039 (0) + Ca[14C]O3 1.526e-018 1.528e-018 -17.817 -17.816 0.001 (0) + [14C]O[18O] 1.140e-018 1.142e-018 -17.943 -17.942 0.001 (0) + [14C]O3-2 7.826e-019 5.482e-019 -18.106 -18.261 -0.155 (0) + CaH[14C]O2[18O]+ 5.552e-020 5.093e-020 -19.256 -19.293 -0.037 (0) + CaH[14C][18O]O2+ 5.552e-020 5.093e-020 -19.256 -19.293 -0.037 (0) + CaH[14C]O[18O]O+ 5.552e-020 5.093e-020 -19.256 -19.293 -0.037 (0) + Ca[14C]O2[18O] 9.131e-021 9.146e-021 -20.039 -20.039 0.001 (0) + H[14C][18O]O[18O]- 5.246e-021 4.799e-021 -20.280 -20.319 -0.039 (0) + H[14C]O[18O]2- 5.246e-021 4.799e-021 -20.280 -20.319 -0.039 (0) + H[14C][18O]2O- 5.246e-021 4.799e-021 -20.280 -20.319 -0.039 (0) + [14C]O2[18O]-2 4.684e-021 3.282e-021 -20.329 -20.484 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 1.455e-016 + O[18O] 1.452e-016 1.455e-016 -15.838 -15.837 0.001 (0) + [18O]2 1.449e-019 1.451e-019 -18.839 -18.838 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.99 -125.85 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.46 -20.96 -1.50 [14C][18O]2 + [14C]H4(g) -133.60 -136.46 -2.86 [14C]H4 + [14C]O2(g) -14.09 -15.56 -1.47 [14C]O2 + [14C]O[18O](g) -16.47 -18.26 -1.79 [14C]O[18O] + [18O]2(g) -16.55 -18.84 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.62 -12.47 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.77 -7.07 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.56 -4.37 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.46 -9.77 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.04 -123.90 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.32 -39.47 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.55 -13.44 -2.89 O2 + O[18O](g) -13.25 -16.14 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 24. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 23. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 8.5000e-003 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.48e-006 5.48e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.37e-008 3.37e-008 6.75e-005 + Ca[13C]O[18O]2(s) 6.93e-011 6.93e-011 1.39e-007 + Ca[13C][18O]3(s) 4.74e-014 4.74e-014 9.48e-011 + Ca[14C]O3(s) 1.27e-016 1.27e-016 2.55e-013 + Ca[14C]O2[18O](s) 7.84e-019 7.84e-019 1.57e-015 + Ca[14C]O[18O]2(s) 1.61e-021 1.61e-021 3.22e-018 + Ca[14C][18O]3(s) 1.10e-024 1.10e-024 2.20e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9939 permil + R(13C) 1.11133e-002 -5.9835 permil + R(14C) 2.57341e-013 21.885 pmc + R(18O) H2O(l) 1.99518e-003 -4.9954 permil + R(18O) OH- 1.92122e-003 -41.883 permil + R(18O) H3O+ 2.04132e-003 18.012 permil + R(18O) O2(aq) 1.99518e-003 -4.9954 permil + R(13C) CO2(aq) 1.10338e-002 -13.097 permil + R(14C) CO2(aq) 2.53668e-013 21.573 pmc + R(18O) CO2(aq) 2.07915e-003 36.878 permil + R(18O) HCO3- 1.99518e-003 -4.9954 permil + R(13C) HCO3- 1.11298e-002 -4.5113 permil + R(14C) HCO3- 2.58101e-013 21.949 pmc + R(18O) CO3-2 1.99518e-003 -4.9954 permil + R(13C) CO3-2 1.11138e-002 -5.9399 permil + R(14C) CO3-2 2.57361e-013 21.887 pmc + R(18O) Calcite 2.05262e-003 23.651 permil + R(13C) Calcite 1.11518e-002 -2.5396 permil + R(14C) Calcite 2.59125e-013 22.037 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2543e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6815e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.490e-005 6.471e-005 + [14C] 1.503e-015 1.499e-015 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.161 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -3.001e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 26 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.797 -123.796 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.105e-006 1.014e-006 -5.956 -5.994 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.069e-008 6.079e-008 -7.217 -7.216 0.001 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 7.137e-040 + H2 3.568e-040 3.574e-040 -39.448 -39.447 0.001 (0) +O(0) 6.515e-014 + O2 3.245e-014 3.250e-014 -13.489 -13.488 0.001 (0) + O[18O] 1.295e-016 1.297e-016 -15.888 -15.887 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.754 -125.754 0.001 (0) +[13C](4) 6.490e-005 + H[13C]O3- 5.235e-005 4.789e-005 -4.281 -4.320 -0.039 (0) + [13C]O2 1.099e-005 1.101e-005 -4.959 -4.958 0.001 (0) + CaH[13C]O3+ 1.105e-006 1.014e-006 -5.956 -5.994 -0.037 (0) + H[13C][18O]O2- 1.044e-007 9.556e-008 -6.981 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.044e-007 9.556e-008 -6.981 -7.020 -0.039 (0) + H[13C]O2[18O]- 1.044e-007 9.556e-008 -6.981 -7.020 -0.039 (0) + Ca[13C]O3 6.069e-008 6.079e-008 -7.217 -7.216 0.001 (0) + [13C]O[18O] 4.569e-008 4.577e-008 -7.340 -7.339 0.001 (0) + [13C]O3-2 3.113e-008 2.181e-008 -7.507 -7.661 -0.155 (0) + CaH[13C][18O]O2+ 2.206e-009 2.023e-009 -8.656 -8.694 -0.037 (0) + CaH[13C]O2[18O]+ 2.206e-009 2.023e-009 -8.656 -8.694 -0.037 (0) + CaH[13C]O[18O]O+ 2.206e-009 2.023e-009 -8.656 -8.694 -0.037 (0) + Ca[13C]O2[18O] 3.633e-010 3.639e-010 -9.440 -9.439 0.001 (0) + H[13C][18O]O[18O]- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 (0) + [13C]O2[18O]-2 1.863e-010 1.305e-010 -9.730 -9.884 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.393 -136.392 0.001 (0) +[14C](4) 1.503e-015 + H[14C]O3- 1.214e-015 1.111e-015 -14.916 -14.954 -0.039 (0) + [14C]O2 2.526e-016 2.530e-016 -15.598 -15.597 0.001 (0) + CaH[14C]O3+ 2.564e-017 2.352e-017 -16.591 -16.629 -0.037 (0) + H[14C][18O]O2- 2.422e-018 2.216e-018 -17.616 -17.654 -0.039 (0) + H[14C]O[18O]O- 2.422e-018 2.216e-018 -17.616 -17.654 -0.039 (0) + H[14C]O2[18O]- 2.422e-018 2.216e-018 -17.616 -17.654 -0.039 (0) + Ca[14C]O3 1.405e-018 1.408e-018 -17.852 -17.851 0.001 (0) + [14C]O[18O] 1.050e-018 1.052e-018 -17.979 -17.978 0.001 (0) + [14C]O3-2 7.209e-019 5.051e-019 -18.142 -18.297 -0.155 (0) + CaH[14C]O2[18O]+ 5.115e-020 4.692e-020 -19.291 -19.329 -0.037 (0) + CaH[14C][18O]O2+ 5.115e-020 4.692e-020 -19.291 -19.329 -0.037 (0) + CaH[14C]O[18O]O+ 5.115e-020 4.692e-020 -19.291 -19.329 -0.037 (0) + Ca[14C]O2[18O] 8.412e-021 8.426e-021 -20.075 -20.074 0.001 (0) + H[14C]O[18O]2- 4.833e-021 4.421e-021 -20.316 -20.354 -0.039 (0) + H[14C][18O]2O- 4.833e-021 4.421e-021 -20.316 -20.354 -0.039 (0) + H[14C][18O]O[18O]- 4.833e-021 4.421e-021 -20.316 -20.354 -0.039 (0) + [14C]O2[18O]-2 4.315e-021 3.023e-021 -20.365 -20.520 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 1.297e-016 + O[18O] 1.295e-016 1.297e-016 -15.888 -15.887 0.001 (0) + [18O]2 1.292e-019 1.294e-019 -18.889 -18.888 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.89 -125.75 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.49 -21.00 -1.50 [14C][18O]2 + [14C]H4(g) -133.53 -136.39 -2.86 [14C]H4 + [14C]O2(g) -14.13 -15.60 -1.47 [14C]O2 + [14C]O[18O](g) -16.51 -18.30 -1.79 [14C]O[18O] + [18O]2(g) -16.60 -18.89 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.66 -12.50 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.80 -7.10 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.59 -4.40 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.49 -9.80 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.94 -123.80 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.30 -39.45 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.60 -13.49 -2.89 O2 + O[18O](g) -13.30 -16.19 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 25. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 24. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 9.0000e-003 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.48e-006 5.48e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.75e-005 + Ca[13C]O[18O]2(s) 6.93e-011 6.93e-011 1.39e-007 + Ca[13C][18O]3(s) 4.74e-014 4.74e-014 9.48e-011 + Ca[14C]O3(s) 1.17e-016 1.17e-016 2.35e-013 + Ca[14C]O2[18O](s) 7.22e-019 7.22e-019 1.44e-015 + Ca[14C]O[18O]2(s) 1.48e-021 1.48e-021 2.97e-018 + Ca[14C][18O]3(s) 1.01e-024 1.01e-024 2.03e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9937 permil + R(13C) 1.11173e-002 -5.6227 permil + R(14C) 2.37071e-013 20.161 pmc + R(18O) H2O(l) 1.99518e-003 -4.9952 permil + R(18O) OH- 1.92122e-003 -41.882 permil + R(18O) H3O+ 2.04132e-003 18.013 permil + R(18O) O2(aq) 1.99518e-003 -4.9952 permil + R(13C) CO2(aq) 1.10378e-002 -12.739 permil + R(14C) CO2(aq) 2.33687e-013 19.873 pmc + R(18O) CO2(aq) 2.07915e-003 36.879 permil + R(18O) HCO3- 1.99518e-003 -4.9952 permil + R(13C) HCO3- 1.11338e-002 -4.15 permil + R(14C) HCO3- 2.37771e-013 20.221 pmc + R(18O) CO3-2 1.99518e-003 -4.9952 permil + R(13C) CO3-2 1.11178e-002 -5.5791 permil + R(14C) CO3-2 2.37089e-013 20.163 pmc + R(18O) Calcite 2.05262e-003 23.651 permil + R(13C) Calcite 1.11559e-002 -2.1775 permil + R(14C) Calcite 2.38714e-013 20.301 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2973e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 1.9984e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.8339e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.493e-005 6.474e-005 + [14C] 1.385e-015 1.380e-015 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.153 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -3.004e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 28 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.739 -123.739 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.106e-006 1.014e-006 -5.956 -5.994 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.071e-008 6.081e-008 -7.217 -7.216 0.001 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 7.377e-040 + H2 3.689e-040 3.695e-040 -39.433 -39.432 0.001 (0) +O(0) 6.097e-014 + O2 3.036e-014 3.041e-014 -13.518 -13.517 0.001 (0) + O[18O] 1.212e-016 1.214e-016 -15.917 -15.916 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.697 -125.696 0.001 (0) +[13C](4) 6.493e-005 + H[13C]O3- 5.237e-005 4.791e-005 -4.281 -4.320 -0.039 (0) + [13C]O2 1.099e-005 1.101e-005 -4.959 -4.958 0.001 (0) + CaH[13C]O3+ 1.106e-006 1.014e-006 -5.956 -5.994 -0.037 (0) + H[13C]O[18O]O- 1.045e-007 9.559e-008 -6.981 -7.020 -0.039 (0) + H[13C]O2[18O]- 1.045e-007 9.559e-008 -6.981 -7.020 -0.039 (0) + H[13C][18O]O2- 1.045e-007 9.559e-008 -6.981 -7.020 -0.039 (0) + Ca[13C]O3 6.071e-008 6.081e-008 -7.217 -7.216 0.001 (0) + [13C]O[18O] 4.571e-008 4.578e-008 -7.340 -7.339 0.001 (0) + [13C]O3-2 3.114e-008 2.182e-008 -7.507 -7.661 -0.155 (0) + CaH[13C]O2[18O]+ 2.206e-009 2.024e-009 -8.656 -8.694 -0.037 (0) + CaH[13C]O[18O]O+ 2.206e-009 2.024e-009 -8.656 -8.694 -0.037 (0) + CaH[13C][18O]O2+ 2.206e-009 2.024e-009 -8.656 -8.694 -0.037 (0) + Ca[13C]O2[18O] 3.634e-010 3.640e-010 -9.440 -9.439 0.001 (0) + H[13C][18O]O[18O]- 2.085e-010 1.907e-010 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.085e-010 1.907e-010 -9.681 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.085e-010 1.907e-010 -9.681 -9.720 -0.039 (0) + [13C]O2[18O]-2 1.864e-010 1.306e-010 -9.730 -9.884 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.371 -136.370 0.001 (0) +[14C](4) 1.385e-015 + H[14C]O3- 1.118e-015 1.023e-015 -14.951 -14.990 -0.039 (0) + [14C]O2 2.327e-016 2.331e-016 -15.633 -15.632 0.001 (0) + CaH[14C]O3+ 2.362e-017 2.166e-017 -16.627 -16.664 -0.037 (0) + H[14C][18O]O2- 2.231e-018 2.041e-018 -17.651 -17.690 -0.039 (0) + H[14C]O[18O]O- 2.231e-018 2.041e-018 -17.651 -17.690 -0.039 (0) + H[14C]O2[18O]- 2.231e-018 2.041e-018 -17.651 -17.690 -0.039 (0) + Ca[14C]O3 1.295e-018 1.297e-018 -17.888 -17.887 0.001 (0) + [14C]O[18O] 9.677e-019 9.693e-019 -18.014 -18.014 0.001 (0) + [14C]O3-2 6.641e-019 4.653e-019 -18.178 -18.332 -0.155 (0) + CaH[14C]O2[18O]+ 4.712e-020 4.322e-020 -19.327 -19.364 -0.037 (0) + CaH[14C][18O]O2+ 4.712e-020 4.322e-020 -19.327 -19.364 -0.037 (0) + CaH[14C]O[18O]O+ 4.712e-020 4.322e-020 -19.327 -19.364 -0.037 (0) + Ca[14C]O2[18O] 7.749e-021 7.762e-021 -20.111 -20.110 0.001 (0) + H[14C][18O]2O- 4.452e-021 4.073e-021 -20.351 -20.390 -0.039 (0) + H[14C][18O]O[18O]- 4.452e-021 4.073e-021 -20.351 -20.390 -0.039 (0) + H[14C]O[18O]2- 4.452e-021 4.073e-021 -20.351 -20.390 -0.039 (0) + [14C]O2[18O]-2 3.975e-021 2.785e-021 -20.401 -20.555 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 1.214e-016 + O[18O] 1.212e-016 1.214e-016 -15.917 -15.916 0.001 (0) + [18O]2 1.209e-019 1.211e-019 -18.918 -18.917 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.84 -125.70 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.53 -21.03 -1.50 [14C][18O]2 + [14C]H4(g) -133.51 -136.37 -2.86 [14C]H4 + [14C]O2(g) -14.16 -15.63 -1.47 [14C]O2 + [14C]O[18O](g) -16.55 -18.33 -1.79 [14C]O[18O] + [18O]2(g) -16.63 -18.92 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.69 -12.54 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.84 -7.14 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.63 -4.44 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.53 -9.84 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.88 -123.74 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.28 -39.43 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.62 -13.52 -2.89 O2 + O[18O](g) -13.32 -16.22 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 26. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 25. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 9.5000e-003 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.48e-006 5.48e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.75e-005 + Ca[13C]O[18O]2(s) 6.93e-011 6.93e-011 1.39e-007 + Ca[13C][18O]3(s) 4.74e-014 4.74e-014 9.49e-011 + Ca[14C]O3(s) 1.08e-016 1.08e-016 2.16e-013 + Ca[14C]O2[18O](s) 6.66e-019 6.66e-019 1.33e-015 + Ca[14C]O[18O]2(s) 1.37e-021 1.37e-021 2.73e-018 + Ca[14C][18O]3(s) 9.35e-025 9.34e-025 1.87e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9936 permil + R(13C) 1.11211e-002 -5.2902 permil + R(14C) 2.18397e-013 18.573 pmc + R(18O) H2O(l) 1.99518e-003 -4.9951 permil + R(18O) OH- 1.92122e-003 -41.882 permil + R(18O) H3O+ 2.04132e-003 18.013 permil + R(18O) O2(aq) 1.99518e-003 -4.9951 permil + R(13C) CO2(aq) 1.10415e-002 -12.409 permil + R(14C) CO2(aq) 2.15280e-013 18.308 pmc + R(18O) CO2(aq) 2.07915e-003 36.879 permil + R(18O) HCO3- 1.99518e-003 -4.9951 permil + R(13C) HCO3- 1.11375e-002 -3.817 permil + R(14C) HCO3- 2.19042e-013 18.628 pmc + R(18O) CO3-2 1.99518e-003 -4.9951 permil + R(13C) CO3-2 1.11215e-002 -5.2466 permil + R(14C) CO3-2 2.18414e-013 18.574 pmc + R(18O) Calcite 2.05263e-003 23.651 permil + R(13C) Calcite 1.11596e-002 -1.8439 permil + R(14C) Calcite 2.19911e-013 18.702 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2389e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.4401e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.642e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.495e-005 6.476e-005 + [14C] 1.275e-015 1.272e-015 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.184 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -3.010e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 22 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.987 -123.986 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.073e-008 6.083e-008 -7.217 -7.216 0.001 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 6.399e-040 + H2 3.199e-040 3.205e-040 -39.495 -39.494 0.001 (0) +O(0) 8.104e-014 + O2 4.036e-014 4.043e-014 -13.394 -13.393 0.001 (0) + O[18O] 1.611e-016 1.613e-016 -15.793 -15.792 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.944 -125.943 0.001 (0) +[13C](4) 6.495e-005 + H[13C]O3- 5.239e-005 4.793e-005 -4.281 -4.319 -0.039 (0) + [13C]O2 1.100e-005 1.101e-005 -4.959 -4.958 0.001 (0) + CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 (0) + H[13C]O2[18O]- 1.045e-007 9.562e-008 -6.981 -7.019 -0.039 (0) + H[13C][18O]O2- 1.045e-007 9.562e-008 -6.981 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.045e-007 9.562e-008 -6.981 -7.019 -0.039 (0) + Ca[13C]O3 6.073e-008 6.083e-008 -7.217 -7.216 0.001 (0) + [13C]O[18O] 4.572e-008 4.580e-008 -7.340 -7.339 0.001 (0) + [13C]O3-2 3.115e-008 2.183e-008 -7.506 -7.661 -0.155 (0) + CaH[13C]O[18O]O+ 2.207e-009 2.025e-009 -8.656 -8.694 -0.037 (0) + CaH[13C][18O]O2+ 2.207e-009 2.025e-009 -8.656 -8.694 -0.037 (0) + CaH[13C]O2[18O]+ 2.207e-009 2.025e-009 -8.656 -8.694 -0.037 (0) + Ca[13C]O2[18O] 3.635e-010 3.641e-010 -9.439 -9.439 0.001 (0) + H[13C][18O]O[18O]- 2.085e-010 1.908e-010 -9.681 -9.719 -0.039 (0) + H[13C][18O]2O- 2.085e-010 1.908e-010 -9.681 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.085e-010 1.908e-010 -9.681 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.865e-010 1.306e-010 -9.729 -9.884 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.654 -136.653 0.001 (0) +[14C](4) 1.275e-015 + H[14C]O3- 1.030e-015 9.426e-016 -14.987 -15.026 -0.039 (0) + [14C]O2 2.144e-016 2.147e-016 -15.669 -15.668 0.001 (0) + CaH[14C]O3+ 2.176e-017 1.996e-017 -16.662 -16.700 -0.037 (0) + H[14C][18O]O2- 2.056e-018 1.881e-018 -17.687 -17.726 -0.039 (0) + H[14C]O[18O]O- 2.056e-018 1.881e-018 -17.687 -17.726 -0.039 (0) + H[14C]O2[18O]- 2.056e-018 1.881e-018 -17.687 -17.726 -0.039 (0) + Ca[14C]O3 1.193e-018 1.195e-018 -17.923 -17.923 0.001 (0) + [14C]O[18O] 8.915e-019 8.929e-019 -18.050 -18.049 0.001 (0) + [14C]O3-2 6.118e-019 4.286e-019 -18.213 -18.368 -0.155 (0) + CaH[14C]O2[18O]+ 4.341e-020 3.982e-020 -19.362 -19.400 -0.037 (0) + CaH[14C][18O]O2+ 4.341e-020 3.982e-020 -19.362 -19.400 -0.037 (0) + CaH[14C]O[18O]O+ 4.341e-020 3.982e-020 -19.362 -19.400 -0.037 (0) + Ca[14C]O2[18O] 7.139e-021 7.151e-021 -20.146 -20.146 0.001 (0) + H[14C][18O]O[18O]- 4.101e-021 3.752e-021 -20.387 -20.426 -0.039 (0) + H[14C]O[18O]2- 4.101e-021 3.752e-021 -20.387 -20.426 -0.039 (0) + H[14C][18O]2O- 4.101e-021 3.752e-021 -20.387 -20.426 -0.039 (0) + [14C]O2[18O]-2 3.662e-021 2.566e-021 -20.436 -20.591 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 1.614e-016 + O[18O] 1.611e-016 1.613e-016 -15.793 -15.792 0.001 (0) + [18O]2 1.607e-019 1.609e-019 -18.794 -18.793 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.08 -125.94 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.56 -21.07 -1.50 [14C][18O]2 + [14C]H4(g) -133.79 -136.65 -2.86 [14C]H4 + [14C]O2(g) -14.20 -15.67 -1.47 [14C]O2 + [14C]O[18O](g) -16.58 -18.37 -1.79 [14C]O[18O] + [18O]2(g) -16.50 -18.79 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.73 -12.57 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.88 -7.17 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.67 -4.47 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.56 -9.87 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.13 -123.99 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.34 -39.49 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.50 -13.39 -2.89 O2 + O[18O](g) -13.20 -16.09 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 27. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 26. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 1.0000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.49e-006 5.49e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.76e-005 + Ca[13C]O[18O]2(s) 6.93e-011 6.93e-011 1.39e-007 + Ca[13C][18O]3(s) 4.74e-014 4.74e-014 9.49e-011 + Ca[14C]O3(s) 9.96e-017 9.96e-017 1.99e-013 + Ca[14C]O2[18O](s) 6.13e-019 6.13e-019 1.23e-015 + Ca[14C]O[18O]2(s) 1.26e-021 1.26e-021 2.52e-018 + Ca[14C][18O]3(s) 8.61e-025 8.60e-025 1.72e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9934 permil + R(13C) 1.11245e-002 -4.9838 permil + R(14C) 2.01194e-013 17.11 pmc + R(18O) H2O(l) 1.99518e-003 -4.995 permil + R(18O) OH- 1.92122e-003 -41.882 permil + R(18O) H3O+ 2.04132e-003 18.013 permil + R(18O) O2(aq) 1.99518e-003 -4.995 permil + R(13C) CO2(aq) 1.10449e-002 -12.105 permil + R(14C) CO2(aq) 1.98323e-013 16.866 pmc + R(18O) CO2(aq) 2.07915e-003 36.879 permil + R(18O) HCO3- 1.99518e-003 -4.995 permil + R(13C) HCO3- 1.11410e-002 -3.5101 permil + R(14C) HCO3- 2.01788e-013 17.161 pmc + R(18O) CO3-2 1.99518e-003 -4.995 permil + R(13C) CO3-2 1.11250e-002 -4.9402 permil + R(14C) CO3-2 2.01210e-013 17.111 pmc + R(18O) Calcite 2.05263e-003 23.651 permil + R(13C) Calcite 1.11630e-002 -1.5364 permil + R(14C) Calcite 2.02589e-013 17.229 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2761e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.5543e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.647e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.497e-005 6.478e-005 + [14C] 1.175e-015 1.172e-015 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.199 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -3.023e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 19 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.106 -124.106 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.075e-008 6.085e-008 -7.216 -7.216 0.001 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 5.972e-040 + H2 2.986e-040 2.991e-040 -39.525 -39.524 0.001 (0) +O(0) 9.303e-014 + O2 4.633e-014 4.641e-014 -13.334 -13.333 0.001 (0) + O[18O] 1.849e-016 1.852e-016 -15.733 -15.732 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.063 -126.063 0.001 (0) +[13C](4) 6.497e-005 + H[13C]O3- 5.240e-005 4.794e-005 -4.281 -4.319 -0.039 (0) + [13C]O2 1.100e-005 1.102e-005 -4.959 -4.958 0.001 (0) + CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 (0) + H[13C][18O]O2- 1.046e-007 9.565e-008 -6.981 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-007 9.565e-008 -6.981 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.046e-007 9.565e-008 -6.981 -7.019 -0.039 (0) + Ca[13C]O3 6.075e-008 6.085e-008 -7.216 -7.216 0.001 (0) + [13C]O[18O] 4.574e-008 4.581e-008 -7.340 -7.339 0.001 (0) + [13C]O3-2 3.116e-008 2.183e-008 -7.506 -7.661 -0.155 (0) + CaH[13C][18O]O2+ 2.208e-009 2.025e-009 -8.656 -8.694 -0.037 (0) + CaH[13C]O2[18O]+ 2.208e-009 2.025e-009 -8.656 -8.694 -0.037 (0) + CaH[13C]O[18O]O+ 2.208e-009 2.025e-009 -8.656 -8.694 -0.037 (0) + Ca[13C]O2[18O] 3.636e-010 3.642e-010 -9.439 -9.439 0.001 (0) + H[13C][18O]O[18O]- 2.086e-010 1.908e-010 -9.681 -9.719 -0.039 (0) + H[13C][18O]2O- 2.086e-010 1.908e-010 -9.681 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.086e-010 1.908e-010 -9.681 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.865e-010 1.307e-010 -9.729 -9.884 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.809 -136.808 0.001 (0) +[14C](4) 1.175e-015 + H[14C]O3- 9.491e-016 8.683e-016 -15.023 -15.061 -0.039 (0) + [14C]O2 1.975e-016 1.978e-016 -15.704 -15.704 0.001 (0) + CaH[14C]O3+ 2.004e-017 1.839e-017 -16.698 -16.736 -0.037 (0) + H[14C][18O]O2- 1.894e-018 1.732e-018 -17.723 -17.761 -0.039 (0) + H[14C]O[18O]O- 1.894e-018 1.732e-018 -17.723 -17.761 -0.039 (0) + H[14C]O2[18O]- 1.894e-018 1.732e-018 -17.723 -17.761 -0.039 (0) + Ca[14C]O3 1.099e-018 1.101e-018 -17.959 -17.958 0.001 (0) + [14C]O[18O] 8.212e-019 8.226e-019 -18.086 -18.085 0.001 (0) + [14C]O3-2 5.636e-019 3.949e-019 -18.249 -18.404 -0.155 (0) + CaH[14C]O2[18O]+ 3.999e-020 3.668e-020 -19.398 -19.436 -0.037 (0) + CaH[14C][18O]O2+ 3.999e-020 3.668e-020 -19.398 -19.436 -0.037 (0) + CaH[14C]O[18O]O+ 3.999e-020 3.668e-020 -19.398 -19.436 -0.037 (0) + Ca[14C]O2[18O] 6.577e-021 6.587e-021 -20.182 -20.181 0.001 (0) + H[14C]O[18O]2- 3.778e-021 3.457e-021 -20.423 -20.461 -0.039 (0) + H[14C][18O]2O- 3.778e-021 3.457e-021 -20.423 -20.461 -0.039 (0) + H[14C][18O]O[18O]- 3.778e-021 3.457e-021 -20.423 -20.461 -0.039 (0) + [14C]O2[18O]-2 3.374e-021 2.363e-021 -20.472 -20.626 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 1.852e-016 + O[18O] 1.849e-016 1.852e-016 -15.733 -15.732 0.001 (0) + [18O]2 1.844e-019 1.847e-019 -18.734 -18.733 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.20 -126.06 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.60 -21.10 -1.50 [14C][18O]2 + [14C]H4(g) -133.95 -136.81 -2.86 [14C]H4 + [14C]O2(g) -14.24 -15.70 -1.47 [14C]O2 + [14C]O[18O](g) -16.62 -18.40 -1.79 [14C]O[18O] + [18O]2(g) -16.44 -18.73 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.76 -12.61 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.91 -7.21 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.70 -4.51 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.60 -9.91 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.25 -124.11 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.37 -39.52 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.44 -13.33 -2.89 O2 + O[18O](g) -13.14 -16.03 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 28. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 27. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 1.0500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.49e-006 5.49e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.76e-005 + Ca[13C]O[18O]2(s) 6.94e-011 6.94e-011 1.39e-007 + Ca[13C][18O]3(s) 4.75e-014 4.75e-014 9.49e-011 + Ca[14C]O3(s) 9.17e-017 9.17e-017 1.83e-013 + Ca[14C]O2[18O](s) 5.65e-019 5.65e-019 1.13e-015 + Ca[14C]O[18O]2(s) 1.16e-021 1.16e-021 2.32e-018 + Ca[14C][18O]3(s) 7.93e-025 7.92e-025 1.59e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9933 permil + R(13C) 1.11276e-002 -4.7014 permil + R(14C) 1.85346e-013 15.762 pmc + R(18O) H2O(l) 1.99518e-003 -4.9948 permil + R(18O) OH- 1.92122e-003 -41.882 permil + R(18O) H3O+ 2.04132e-003 18.013 permil + R(18O) O2(aq) 1.99518e-003 -4.9948 permil + R(13C) CO2(aq) 1.10480e-002 -11.824 permil + R(14C) CO2(aq) 1.82701e-013 15.537 pmc + R(18O) CO2(aq) 2.07915e-003 36.879 permil + R(18O) HCO3- 1.99518e-003 -4.9948 permil + R(13C) HCO3- 1.11441e-002 -3.2274 permil + R(14C) HCO3- 1.85894e-013 15.809 pmc + R(18O) CO3-2 1.99518e-003 -4.9948 permil + R(13C) CO3-2 1.11281e-002 -4.6578 permil + R(14C) CO3-2 1.85360e-013 15.763 pmc + R(18O) Calcite 2.05263e-003 23.651 permil + R(13C) Calcite 1.11662e-002 -1.2531 permil + R(14C) Calcite 1.86631e-013 15.871 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2453e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 2.2204e-013 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.714e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.499e-005 6.480e-005 + [14C] 1.082e-015 1.079e-015 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.204 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -3.027e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 26 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.145 -124.144 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.077e-008 6.087e-008 -7.216 -7.216 0.001 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 5.842e-040 + H2 2.921e-040 2.926e-040 -39.534 -39.534 0.001 (0) +O(0) 9.724e-014 + O2 4.843e-014 4.850e-014 -13.315 -13.314 0.001 (0) + O[18O] 1.932e-016 1.936e-016 -15.714 -15.713 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.102 -126.101 0.001 (0) +[13C](4) 6.499e-005 + H[13C]O3- 5.242e-005 4.796e-005 -4.281 -4.319 -0.039 (0) + [13C]O2 1.100e-005 1.102e-005 -4.959 -4.958 0.001 (0) + CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 (0) + H[13C]O[18O]O- 1.046e-007 9.568e-008 -6.981 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.046e-007 9.568e-008 -6.981 -7.019 -0.039 (0) + H[13C][18O]O2- 1.046e-007 9.568e-008 -6.981 -7.019 -0.039 (0) + Ca[13C]O3 6.077e-008 6.087e-008 -7.216 -7.216 0.001 (0) + [13C]O[18O] 4.575e-008 4.582e-008 -7.340 -7.339 0.001 (0) + [13C]O3-2 3.117e-008 2.184e-008 -7.506 -7.661 -0.155 (0) + CaH[13C]O2[18O]+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.637e-010 3.643e-010 -9.439 -9.439 0.001 (0) + H[13C][18O]O[18O]- 2.087e-010 1.909e-010 -9.681 -9.719 -0.039 (0) + H[13C][18O]2O- 2.087e-010 1.909e-010 -9.681 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.087e-010 1.909e-010 -9.681 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.866e-010 1.307e-010 -9.729 -9.884 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.883 -136.882 0.001 (0) +[14C](4) 1.082e-015 + H[14C]O3- 8.744e-016 7.999e-016 -15.058 -15.097 -0.039 (0) + [14C]O2 1.819e-016 1.822e-016 -15.740 -15.739 0.001 (0) + CaH[14C]O3+ 1.846e-017 1.694e-017 -16.734 -16.771 -0.037 (0) + H[14C][18O]O2- 1.745e-018 1.596e-018 -17.758 -17.797 -0.039 (0) + H[14C]O[18O]O- 1.745e-018 1.596e-018 -17.758 -17.797 -0.039 (0) + H[14C]O2[18O]- 1.745e-018 1.596e-018 -17.758 -17.797 -0.039 (0) + Ca[14C]O3 1.012e-018 1.014e-018 -17.995 -17.994 0.001 (0) + [14C]O[18O] 7.565e-019 7.578e-019 -18.121 -18.120 0.001 (0) + [14C]O3-2 5.192e-019 3.638e-019 -18.285 -18.439 -0.155 (0) + CaH[14C]O2[18O]+ 3.684e-020 3.379e-020 -19.434 -19.471 -0.037 (0) + CaH[14C][18O]O2+ 3.684e-020 3.379e-020 -19.434 -19.471 -0.037 (0) + CaH[14C]O[18O]O+ 3.684e-020 3.379e-020 -19.434 -19.471 -0.037 (0) + Ca[14C]O2[18O] 6.059e-021 6.068e-021 -20.218 -20.217 0.001 (0) + H[14C][18O]2O- 3.481e-021 3.184e-021 -20.458 -20.497 -0.039 (0) + H[14C][18O]O[18O]- 3.481e-021 3.184e-021 -20.458 -20.497 -0.039 (0) + H[14C]O[18O]2- 3.481e-021 3.184e-021 -20.458 -20.497 -0.039 (0) + [14C]O2[18O]-2 3.108e-021 2.177e-021 -20.508 -20.662 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 1.936e-016 + O[18O] 1.932e-016 1.936e-016 -15.714 -15.713 0.001 (0) + [18O]2 1.928e-019 1.931e-019 -18.715 -18.714 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.24 -126.10 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.64 -21.14 -1.50 [14C][18O]2 + [14C]H4(g) -134.02 -136.88 -2.86 [14C]H4 + [14C]O2(g) -14.27 -15.74 -1.47 [14C]O2 + [14C]O[18O](g) -16.65 -18.44 -1.79 [14C]O[18O] + [18O]2(g) -16.42 -18.71 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.80 -12.64 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.95 -7.24 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.74 -4.54 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.63 -9.94 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.28 -124.14 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.38 -39.53 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.42 -13.31 -2.89 O2 + O[18O](g) -13.12 -16.01 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 29. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 28. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 1.1000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.49e-006 5.49e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.76e-005 + Ca[13C]O[18O]2(s) 6.94e-011 6.94e-011 1.39e-007 + Ca[13C][18O]3(s) 4.75e-014 4.75e-014 9.49e-011 + Ca[14C]O3(s) 8.45e-017 8.45e-017 1.69e-013 + Ca[14C]O2[18O](s) 5.20e-019 5.20e-019 1.04e-015 + Ca[14C]O[18O]2(s) 1.07e-021 1.07e-021 2.14e-018 + Ca[14C][18O]3(s) 7.31e-025 7.30e-025 1.46e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9932 permil + R(13C) 1.11305e-002 -4.4413 permil + R(14C) 1.70747e-013 14.521 pmc + R(18O) H2O(l) 1.99518e-003 -4.9947 permil + R(18O) OH- 1.92122e-003 -41.882 permil + R(18O) H3O+ 2.04132e-003 18.013 permil + R(18O) O2(aq) 1.99518e-003 -4.9947 permil + R(13C) CO2(aq) 1.10509e-002 -11.566 permil + R(14C) CO2(aq) 1.68310e-013 14.313 pmc + R(18O) CO2(aq) 2.07915e-003 36.879 permil + R(18O) HCO3- 1.99518e-003 -4.9947 permil + R(13C) HCO3- 1.11470e-002 -2.9668 permil + R(14C) HCO3- 1.71251e-013 14.564 pmc + R(18O) CO3-2 1.99518e-003 -4.9947 permil + R(13C) CO3-2 1.11310e-002 -4.3976 permil + R(14C) CO3-2 1.70760e-013 14.522 pmc + R(18O) Calcite 2.05263e-003 23.652 permil + R(13C) Calcite 1.11691e-002 -0.99203 permil + R(14C) Calcite 1.71930e-013 14.621 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2452e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.7756e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5965e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.500e-005 6.481e-005 + [14C] 9.972e-016 9.942e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.211 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -3.027e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 28 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.203 -124.202 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.078e-008 6.088e-008 -7.216 -7.216 0.001 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 5.649e-040 + H2 2.825e-040 2.829e-040 -39.549 -39.548 0.001 (0) +O(0) 1.040e-013 + O2 5.178e-014 5.186e-014 -13.286 -13.285 0.001 (0) + O[18O] 2.066e-016 2.070e-016 -15.685 -15.684 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.160 -126.159 0.001 (0) +[13C](4) 6.500e-005 + H[13C]O3- 5.243e-005 4.797e-005 -4.280 -4.319 -0.039 (0) + [13C]O2 1.100e-005 1.102e-005 -4.958 -4.958 0.001 (0) + CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) + H[13C]O2[18O]- 1.046e-007 9.570e-008 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.046e-007 9.570e-008 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-007 9.570e-008 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.078e-008 6.088e-008 -7.216 -7.216 0.001 (0) + [13C]O[18O] 4.576e-008 4.584e-008 -7.340 -7.339 0.001 (0) + [13C]O3-2 3.118e-008 2.184e-008 -7.506 -7.661 -0.155 (0) + CaH[13C]O[18O]O+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.638e-010 3.644e-010 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.087e-010 1.909e-010 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.087e-010 1.909e-010 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.087e-010 1.909e-010 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.866e-010 1.307e-010 -9.729 -9.884 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.977 -136.976 0.001 (0) +[14C](4) 9.972e-016 + H[14C]O3- 8.055e-016 7.369e-016 -15.094 -15.133 -0.039 (0) + [14C]O2 1.676e-016 1.679e-016 -15.776 -15.775 0.001 (0) + CaH[14C]O3+ 1.701e-017 1.560e-017 -16.769 -16.807 -0.037 (0) + H[14C][18O]O2- 1.607e-018 1.470e-018 -17.794 -17.833 -0.039 (0) + H[14C]O[18O]O- 1.607e-018 1.470e-018 -17.794 -17.833 -0.039 (0) + H[14C]O2[18O]- 1.607e-018 1.470e-018 -17.794 -17.833 -0.039 (0) + Ca[14C]O3 9.325e-019 9.340e-019 -18.030 -18.030 0.001 (0) + [14C]O[18O] 6.970e-019 6.981e-019 -18.157 -18.156 0.001 (0) + [14C]O3-2 4.783e-019 3.351e-019 -18.320 -18.475 -0.155 (0) + CaH[14C]O2[18O]+ 3.394e-020 3.113e-020 -19.469 -19.507 -0.037 (0) + CaH[14C][18O]O2+ 3.394e-020 3.113e-020 -19.469 -19.507 -0.037 (0) + CaH[14C]O[18O]O+ 3.394e-020 3.113e-020 -19.469 -19.507 -0.037 (0) + Ca[14C]O2[18O] 5.581e-021 5.590e-021 -20.253 -20.253 0.001 (0) + H[14C][18O]O[18O]- 3.206e-021 2.934e-021 -20.494 -20.533 -0.039 (0) + H[14C]O[18O]2- 3.206e-021 2.934e-021 -20.494 -20.533 -0.039 (0) + H[14C][18O]2O- 3.206e-021 2.934e-021 -20.494 -20.533 -0.039 (0) + [14C]O2[18O]-2 2.863e-021 2.006e-021 -20.543 -20.698 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 2.070e-016 + O[18O] 2.066e-016 2.070e-016 -15.685 -15.684 0.001 (0) + [18O]2 2.061e-019 2.065e-019 -18.686 -18.685 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.30 -126.16 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.67 -21.18 -1.50 [14C][18O]2 + [14C]H4(g) -134.12 -136.98 -2.86 [14C]H4 + [14C]O2(g) -14.31 -15.77 -1.47 [14C]O2 + [14C]O[18O](g) -16.69 -18.48 -1.79 [14C]O[18O] + [18O]2(g) -16.39 -18.69 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.84 -12.68 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.98 -7.28 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.77 -4.58 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.67 -9.98 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.34 -124.20 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.40 -39.55 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.39 -13.29 -2.89 O2 + O[18O](g) -13.09 -15.99 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 30. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 29. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 1.1500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.49e-006 5.49e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.76e-005 + Ca[13C]O[18O]2(s) 6.94e-011 6.94e-011 1.39e-007 + Ca[13C][18O]3(s) 4.75e-014 4.75e-014 9.50e-011 + Ca[14C]O3(s) 7.78e-017 7.78e-017 1.56e-013 + Ca[14C]O2[18O](s) 4.79e-019 4.79e-019 9.59e-016 + Ca[14C]O[18O]2(s) 9.84e-022 9.84e-022 1.97e-018 + Ca[14C][18O]3(s) 6.73e-025 6.72e-025 1.35e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.993 permil + R(13C) 1.11332e-002 -4.2015 permil + R(14C) 1.57297e-013 13.377 pmc + R(18O) H2O(l) 1.99518e-003 -4.9945 permil + R(18O) OH- 1.92122e-003 -41.882 permil + R(18O) H3O+ 2.04132e-003 18.013 permil + R(18O) O2(aq) 1.99518e-003 -4.9945 permil + R(13C) CO2(aq) 1.10536e-002 -11.328 permil + R(14C) CO2(aq) 1.55052e-013 13.186 pmc + R(18O) CO2(aq) 2.07915e-003 36.879 permil + R(18O) HCO3- 1.99518e-003 -4.9945 permil + R(13C) HCO3- 1.11497e-002 -2.7267 permil + R(14C) HCO3- 1.57761e-013 13.416 pmc + R(18O) CO3-2 1.99518e-003 -4.9945 permil + R(13C) CO3-2 1.11337e-002 -4.1579 permil + R(14C) CO3-2 1.57309e-013 13.378 pmc + R(18O) Calcite 2.05263e-003 23.652 permil + R(13C) Calcite 1.11718e-002 -0.75146 permil + R(14C) Calcite 1.58387e-013 13.47 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2784e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.4417e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7863e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.502e-005 6.483e-005 + [14C] 9.186e-016 9.159e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.207 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -3.040e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 24 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.169 -124.168 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.080e-008 6.090e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 5.761e-040 + H2 2.880e-040 2.885e-040 -39.541 -39.540 0.001 (0) +O(0) 9.999e-014 + O2 4.979e-014 4.988e-014 -13.303 -13.302 0.001 (0) + O[18O] 1.987e-016 1.990e-016 -15.702 -15.701 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.126 -126.125 0.001 (0) +[13C](4) 6.502e-005 + H[13C]O3- 5.244e-005 4.798e-005 -4.280 -4.319 -0.039 (0) + [13C]O2 1.101e-005 1.103e-005 -4.958 -4.958 0.001 (0) + CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) + H[13C][18O]O2- 1.046e-007 9.573e-008 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-007 9.573e-008 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.046e-007 9.573e-008 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.080e-008 6.090e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.577e-008 4.585e-008 -7.339 -7.339 0.001 (0) + [13C]O3-2 3.119e-008 2.185e-008 -7.506 -7.661 -0.155 (0) + CaH[13C][18O]O2+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.639e-010 3.645e-010 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.979 -136.978 0.001 (0) +[14C](4) 9.186e-016 + H[14C]O3- 7.420e-016 6.789e-016 -15.130 -15.168 -0.039 (0) + [14C]O2 1.544e-016 1.547e-016 -15.811 -15.811 0.001 (0) + CaH[14C]O3+ 1.567e-017 1.437e-017 -16.805 -16.842 -0.037 (0) + H[14C][18O]O2- 1.481e-018 1.354e-018 -17.830 -17.868 -0.039 (0) + H[14C]O[18O]O- 1.481e-018 1.354e-018 -17.830 -17.868 -0.039 (0) + H[14C]O2[18O]- 1.481e-018 1.354e-018 -17.830 -17.868 -0.039 (0) + Ca[14C]O3 8.590e-019 8.604e-019 -18.066 -18.065 0.001 (0) + [14C]O[18O] 6.421e-019 6.431e-019 -18.192 -18.192 0.001 (0) + [14C]O3-2 4.407e-019 3.087e-019 -18.356 -18.510 -0.155 (0) + CaH[14C]O2[18O]+ 3.126e-020 2.868e-020 -19.505 -19.542 -0.037 (0) + CaH[14C][18O]O2+ 3.126e-020 2.868e-020 -19.505 -19.542 -0.037 (0) + CaH[14C]O[18O]O+ 3.126e-020 2.868e-020 -19.505 -19.542 -0.037 (0) + Ca[14C]O2[18O] 5.142e-021 5.150e-021 -20.289 -20.288 0.001 (0) + H[14C]O[18O]2- 2.954e-021 2.702e-021 -20.530 -20.568 -0.039 (0) + H[14C][18O]2O- 2.954e-021 2.702e-021 -20.530 -20.568 -0.039 (0) + H[14C][18O]O[18O]- 2.954e-021 2.702e-021 -20.530 -20.568 -0.039 (0) + [14C]O2[18O]-2 2.638e-021 1.848e-021 -20.579 -20.733 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 1.991e-016 + O[18O] 1.987e-016 1.990e-016 -15.702 -15.701 0.001 (0) + [18O]2 1.982e-019 1.985e-019 -18.703 -18.702 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.26 -126.12 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.71 -21.21 -1.50 [14C][18O]2 + [14C]H4(g) -134.12 -136.98 -2.86 [14C]H4 + [14C]O2(g) -14.34 -15.81 -1.47 [14C]O2 + [14C]O[18O](g) -16.72 -18.51 -1.79 [14C]O[18O] + [18O]2(g) -16.41 -18.70 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.87 -12.72 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.02 -7.32 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.81 -4.62 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.71 -10.02 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.31 -124.17 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.39 -39.54 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.41 -13.30 -2.89 O2 + O[18O](g) -13.11 -16.00 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 31. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 30. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 1.2000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.49e-006 5.49e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.76e-005 + Ca[13C]O[18O]2(s) 6.94e-011 6.94e-011 1.39e-007 + Ca[13C][18O]3(s) 4.75e-014 4.75e-014 9.50e-011 + Ca[14C]O3(s) 7.17e-017 7.17e-017 1.43e-013 + Ca[14C]O2[18O](s) 4.42e-019 4.42e-019 8.83e-016 + Ca[14C]O[18O]2(s) 9.06e-022 9.06e-022 1.81e-018 + Ca[14C][18O]3(s) 6.20e-025 6.19e-025 1.24e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9929 permil + R(13C) 1.11357e-002 -3.9806 permil + R(14C) 1.44907e-013 12.323 pmc + R(18O) H2O(l) 1.99519e-003 -4.9944 permil + R(18O) OH- 1.92122e-003 -41.882 permil + R(18O) H3O+ 2.04132e-003 18.013 permil + R(18O) O2(aq) 1.99519e-003 -4.9944 permil + R(13C) CO2(aq) 1.10560e-002 -11.109 permil + R(14C) CO2(aq) 1.42838e-013 12.147 pmc + R(18O) CO2(aq) 2.07915e-003 36.879 permil + R(18O) HCO3- 1.99519e-003 -4.9944 permil + R(13C) HCO3- 1.11522e-002 -2.5055 permil + R(14C) HCO3- 1.45335e-013 12.36 pmc + R(18O) CO3-2 1.99519e-003 -4.9944 permil + R(13C) CO3-2 1.11362e-002 -3.937 permil + R(14C) CO3-2 1.44918e-013 12.324 pmc + R(18O) Calcite 2.05263e-003 23.652 permil + R(13C) Calcite 1.11743e-002 -0.52978 permil + R(14C) Calcite 1.45911e-013 12.409 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2761e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.218e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5696e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.503e-005 6.484e-005 + [14C] 8.462e-016 8.438e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.218 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -3.041e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 23 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.254 -124.253 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.081e-008 6.091e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 5.487e-040 + H2 2.743e-040 2.748e-040 -39.562 -39.561 0.001 (0) +O(0) 1.102e-013 + O2 5.489e-014 5.498e-014 -13.261 -13.260 0.001 (0) + O[18O] 2.190e-016 2.194e-016 -15.659 -15.659 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.210 -126.209 0.001 (0) +[13C](4) 6.503e-005 + H[13C]O3- 5.245e-005 4.799e-005 -4.280 -4.319 -0.039 (0) + [13C]O2 1.101e-005 1.103e-005 -4.958 -4.958 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) + H[13C]O[18O]O- 1.047e-007 9.575e-008 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-007 9.575e-008 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-007 9.575e-008 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.081e-008 6.091e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.578e-008 4.586e-008 -7.339 -7.339 0.001 (0) + [13C]O3-2 3.119e-008 2.185e-008 -7.506 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.640e-010 3.646e-010 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.099 -137.098 0.001 (0) +[14C](4) 8.462e-016 + H[14C]O3- 6.836e-016 6.254e-016 -15.165 -15.204 -0.039 (0) + [14C]O2 1.422e-016 1.425e-016 -15.847 -15.846 0.001 (0) + CaH[14C]O3+ 1.444e-017 1.324e-017 -16.841 -16.878 -0.037 (0) + H[14C][18O]O2- 1.364e-018 1.248e-018 -17.865 -17.904 -0.039 (0) + H[14C]O[18O]O- 1.364e-018 1.248e-018 -17.865 -17.904 -0.039 (0) + H[14C]O2[18O]- 1.364e-018 1.248e-018 -17.865 -17.904 -0.039 (0) + Ca[14C]O3 7.913e-019 7.926e-019 -18.102 -18.101 0.001 (0) + [14C]O[18O] 5.915e-019 5.925e-019 -18.228 -18.227 0.001 (0) + [14C]O3-2 4.059e-019 2.844e-019 -18.392 -18.546 -0.155 (0) + CaH[14C]O2[18O]+ 2.880e-020 2.642e-020 -19.541 -19.578 -0.037 (0) + CaH[14C][18O]O2+ 2.880e-020 2.642e-020 -19.541 -19.578 -0.037 (0) + CaH[14C]O[18O]O+ 2.880e-020 2.642e-020 -19.541 -19.578 -0.037 (0) + Ca[14C]O2[18O] 4.737e-021 4.744e-021 -20.325 -20.324 0.001 (0) + H[14C][18O]2O- 2.721e-021 2.490e-021 -20.565 -20.604 -0.039 (0) + H[14C][18O]O[18O]- 2.721e-021 2.490e-021 -20.565 -20.604 -0.039 (0) + H[14C]O[18O]2- 2.721e-021 2.490e-021 -20.565 -20.604 -0.039 (0) + [14C]O2[18O]-2 2.430e-021 1.702e-021 -20.614 -20.769 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 2.195e-016 + O[18O] 2.190e-016 2.194e-016 -15.659 -15.659 0.001 (0) + [18O]2 2.185e-019 2.189e-019 -18.661 -18.660 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.35 -126.21 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.74 -21.25 -1.50 [14C][18O]2 + [14C]H4(g) -134.24 -137.10 -2.86 [14C]H4 + [14C]O2(g) -14.38 -15.85 -1.47 [14C]O2 + [14C]O[18O](g) -16.76 -18.55 -1.79 [14C]O[18O] + [18O]2(g) -16.37 -18.66 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.91 -12.75 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.05 -7.35 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.84 -4.65 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.74 -10.05 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.39 -124.25 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.41 -39.56 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.37 -13.26 -2.89 O2 + O[18O](g) -13.07 -15.96 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 32. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 31. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 1.2500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.49e-006 5.49e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.76e-005 + Ca[13C]O[18O]2(s) 6.94e-011 6.94e-011 1.39e-007 + Ca[13C][18O]3(s) 4.75e-014 4.75e-014 9.50e-011 + Ca[14C]O3(s) 6.61e-017 6.61e-017 1.32e-013 + Ca[14C]O2[18O](s) 4.07e-019 4.07e-019 8.14e-016 + Ca[14C]O[18O]2(s) 8.35e-022 8.35e-022 1.67e-018 + Ca[14C][18O]3(s) 5.71e-025 5.70e-025 1.14e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9927 permil + R(13C) 1.11380e-002 -3.777 permil + R(14C) 1.33492e-013 11.352 pmc + R(18O) H2O(l) 1.99519e-003 -4.9943 permil + R(18O) OH- 1.92122e-003 -41.881 permil + R(18O) H3O+ 2.04132e-003 18.014 permil + R(18O) O2(aq) 1.99519e-003 -4.9943 permil + R(13C) CO2(aq) 1.10583e-002 -10.907 permil + R(14C) CO2(aq) 1.31587e-013 11.19 pmc + R(18O) CO2(aq) 2.07915e-003 36.88 permil + R(18O) HCO3- 1.99519e-003 -4.9943 permil + R(13C) HCO3- 1.11545e-002 -2.3016 permil + R(14C) HCO3- 1.33887e-013 11.386 pmc + R(18O) CO3-2 1.99519e-003 -4.9943 permil + R(13C) CO3-2 1.11385e-002 -3.7334 permil + R(14C) CO3-2 1.33503e-013 11.353 pmc + R(18O) Calcite 2.05263e-003 23.652 permil + R(13C) Calcite 1.11766e-002 -0.3255 permil + R(14C) Calcite 1.34417e-013 11.431 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2401e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -6.7724e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.4952e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.505e-005 6.486e-005 + [14C] 7.796e-016 7.773e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.208 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -3.047e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 33 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.173 -124.172 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.082e-008 6.092e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 5.748e-040 + H2 2.874e-040 2.879e-040 -39.542 -39.541 0.001 (0) +O(0) 1.004e-013 + O2 5.002e-014 5.010e-014 -13.301 -13.300 0.001 (0) + O[18O] 1.996e-016 1.999e-016 -15.700 -15.699 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.129 -126.129 0.001 (0) +[13C](4) 6.505e-005 + H[13C]O3- 5.247e-005 4.800e-005 -4.280 -4.319 -0.039 (0) + [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 (0) + H[13C]O2[18O]- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.082e-008 6.092e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.579e-008 4.587e-008 -7.339 -7.339 0.001 (0) + [13C]O3-2 3.120e-008 2.186e-008 -7.506 -7.660 -0.155 (0) + CaH[13C]O[18O]O+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.641e-010 3.647e-010 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.868e-010 1.308e-010 -9.729 -9.883 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.054 -137.053 0.001 (0) +[14C](4) 7.796e-016 + H[14C]O3- 6.297e-016 5.761e-016 -15.201 -15.239 -0.039 (0) + [14C]O2 1.310e-016 1.313e-016 -15.883 -15.882 0.001 (0) + CaH[14C]O3+ 1.330e-017 1.220e-017 -16.876 -16.914 -0.037 (0) + H[14C][18O]O2- 1.256e-018 1.149e-018 -17.901 -17.939 -0.039 (0) + H[14C]O[18O]O- 1.256e-018 1.149e-018 -17.901 -17.939 -0.039 (0) + H[14C]O2[18O]- 1.256e-018 1.149e-018 -17.901 -17.939 -0.039 (0) + Ca[14C]O3 7.290e-019 7.302e-019 -18.137 -18.137 0.001 (0) + [14C]O[18O] 5.449e-019 5.458e-019 -18.264 -18.263 0.001 (0) + [14C]O3-2 3.740e-019 2.620e-019 -18.427 -18.582 -0.155 (0) + CaH[14C]O2[18O]+ 2.653e-020 2.434e-020 -19.576 -19.614 -0.037 (0) + CaH[14C][18O]O2+ 2.653e-020 2.434e-020 -19.576 -19.614 -0.037 (0) + CaH[14C]O[18O]O+ 2.653e-020 2.434e-020 -19.576 -19.614 -0.037 (0) + Ca[14C]O2[18O] 4.364e-021 4.371e-021 -20.360 -20.359 0.001 (0) + H[14C][18O]O[18O]- 2.507e-021 2.293e-021 -20.601 -20.640 -0.039 (0) + H[14C]O[18O]2- 2.507e-021 2.293e-021 -20.601 -20.640 -0.039 (0) + H[14C][18O]2O- 2.507e-021 2.293e-021 -20.601 -20.640 -0.039 (0) + [14C]O2[18O]-2 2.238e-021 1.568e-021 -20.650 -20.805 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 2.000e-016 + O[18O] 1.996e-016 1.999e-016 -15.700 -15.699 0.001 (0) + [18O]2 1.991e-019 1.994e-019 -18.701 -18.700 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.27 -126.13 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.78 -21.28 -1.50 [14C][18O]2 + [14C]H4(g) -134.19 -137.05 -2.86 [14C]H4 + [14C]O2(g) -14.41 -15.88 -1.47 [14C]O2 + [14C]O[18O](g) -16.79 -18.58 -1.79 [14C]O[18O] + [18O]2(g) -16.41 -18.70 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.94 -12.79 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.09 -7.39 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.88 -4.69 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.78 -10.09 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.31 -124.17 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.39 -39.54 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.41 -13.30 -2.89 O2 + O[18O](g) -13.11 -16.00 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 33. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 32. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 1.3000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.49e-006 5.49e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.77e-005 + Ca[13C]O[18O]2(s) 6.94e-011 6.94e-011 1.39e-007 + Ca[13C][18O]3(s) 4.75e-014 4.75e-014 9.50e-011 + Ca[14C]O3(s) 6.09e-017 6.09e-017 1.22e-013 + Ca[14C]O2[18O](s) 3.75e-019 3.75e-019 7.49e-016 + Ca[14C]O[18O]2(s) 7.69e-022 7.69e-022 1.54e-018 + Ca[14C][18O]3(s) 5.26e-025 5.25e-025 1.05e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9926 permil + R(13C) 1.11401e-002 -3.5895 permil + R(14C) 1.22977e-013 10.458 pmc + R(18O) H2O(l) 1.99519e-003 -4.9941 permil + R(18O) OH- 1.92122e-003 -41.881 permil + R(18O) H3O+ 2.04132e-003 18.014 permil + R(18O) O2(aq) 1.99519e-003 -4.9941 permil + R(13C) CO2(aq) 1.10603e-002 -10.72 permil + R(14C) CO2(aq) 1.21222e-013 10.309 pmc + R(18O) CO2(aq) 2.07915e-003 36.88 permil + R(18O) HCO3- 1.99519e-003 -4.9941 permil + R(13C) HCO3- 1.11566e-002 -2.1137 permil + R(14C) HCO3- 1.23340e-013 10.489 pmc + R(18O) CO3-2 1.99519e-003 -4.9941 permil + R(13C) CO3-2 1.11406e-002 -3.5458 permil + R(14C) CO3-2 1.22986e-013 10.459 pmc + R(18O) Calcite 2.05263e-003 23.652 permil + R(13C) Calcite 1.11787e-002 -0.13726 permil + R(14C) Calcite 1.23829e-013 10.531 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2378e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.6637e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6852e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.506e-005 6.487e-005 + [14C] 7.182e-016 7.161e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.208 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -3.051e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 28 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.176 -124.175 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 5.740e-040 + H2 2.870e-040 2.874e-040 -39.542 -39.541 0.001 (0) +O(0) 1.007e-013 + O2 5.017e-014 5.025e-014 -13.300 -13.299 0.001 (0) + O[18O] 2.002e-016 2.005e-016 -15.699 -15.698 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.132 -126.131 0.001 (0) +[13C](4) 6.506e-005 + H[13C]O3- 5.248e-005 4.801e-005 -4.280 -4.319 -0.039 (0) + [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + H[13C][18O]O2- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.580e-008 4.587e-008 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.121e-008 2.186e-008 -7.506 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.641e-010 3.647e-010 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.092 -137.091 0.001 (0) +[14C](4) 7.182e-016 + H[14C]O3- 5.801e-016 5.307e-016 -15.236 -15.275 -0.039 (0) + [14C]O2 1.207e-016 1.209e-016 -15.918 -15.918 0.001 (0) + CaH[14C]O3+ 1.225e-017 1.124e-017 -16.912 -16.949 -0.037 (0) + H[14C][18O]O2- 1.157e-018 1.059e-018 -17.936 -17.975 -0.039 (0) + H[14C]O[18O]O- 1.157e-018 1.059e-018 -17.936 -17.975 -0.039 (0) + H[14C]O2[18O]- 1.157e-018 1.059e-018 -17.936 -17.975 -0.039 (0) + Ca[14C]O3 6.716e-019 6.727e-019 -18.173 -18.172 0.001 (0) + [14C]O[18O] 5.020e-019 5.028e-019 -18.299 -18.299 0.001 (0) + [14C]O3-2 3.445e-019 2.413e-019 -18.463 -18.617 -0.155 (0) + CaH[14C]O2[18O]+ 2.444e-020 2.242e-020 -19.612 -19.649 -0.037 (0) + CaH[14C][18O]O2+ 2.444e-020 2.242e-020 -19.612 -19.649 -0.037 (0) + CaH[14C]O[18O]O+ 2.444e-020 2.242e-020 -19.612 -19.649 -0.037 (0) + Ca[14C]O2[18O] 4.020e-021 4.026e-021 -20.396 -20.395 0.001 (0) + H[14C]O[18O]2- 2.309e-021 2.113e-021 -20.637 -20.675 -0.039 (0) + H[14C][18O]2O- 2.309e-021 2.113e-021 -20.637 -20.675 -0.039 (0) + H[14C][18O]O[18O]- 2.309e-021 2.113e-021 -20.637 -20.675 -0.039 (0) + [14C]O2[18O]-2 2.062e-021 1.445e-021 -20.686 -20.840 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 2.006e-016 + O[18O] 2.002e-016 2.005e-016 -15.699 -15.698 0.001 (0) + [18O]2 1.997e-019 2.000e-019 -18.700 -18.699 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.27 -126.13 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.81 -21.32 -1.50 [14C][18O]2 + [14C]H4(g) -134.23 -137.09 -2.86 [14C]H4 + [14C]O2(g) -14.45 -15.92 -1.47 [14C]O2 + [14C]O[18O](g) -16.83 -18.62 -1.79 [14C]O[18O] + [18O]2(g) -16.41 -18.70 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.98 -12.82 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.13 -7.42 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.91 -4.72 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.81 -10.12 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.31 -124.17 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.39 -39.54 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.41 -13.30 -2.89 O2 + O[18O](g) -13.11 -16.00 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 34. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 33. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 1.3500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.49e-006 5.49e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.77e-005 + Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 4.75e-014 4.75e-014 9.50e-011 + Ca[14C]O3(s) 5.61e-017 5.61e-017 1.12e-013 + Ca[14C]O2[18O](s) 3.45e-019 3.45e-019 6.90e-016 + Ca[14C]O[18O]2(s) 7.09e-022 7.09e-022 1.42e-018 + Ca[14C][18O]3(s) 4.85e-025 4.84e-025 9.70e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9925 permil + R(13C) 1.11420e-002 -3.4166 permil + R(14C) 1.13290e-013 9.6344 pmc + R(18O) H2O(l) 1.99519e-003 -4.994 permil + R(18O) OH- 1.92122e-003 -41.881 permil + R(18O) H3O+ 2.04132e-003 18.014 permil + R(18O) O2(aq) 1.99519e-003 -4.994 permil + R(13C) CO2(aq) 1.10623e-002 -10.549 permil + R(14C) CO2(aq) 1.11673e-013 9.4969 pmc + R(18O) CO2(aq) 2.07915e-003 36.88 permil + R(18O) HCO3- 1.99519e-003 -4.994 permil + R(13C) HCO3- 1.11585e-002 -1.9406 permil + R(14C) HCO3- 1.13625e-013 9.6629 pmc + R(18O) CO3-2 1.99519e-003 -4.994 permil + R(13C) CO3-2 1.11425e-002 -3.3729 permil + R(14C) CO3-2 1.13299e-013 9.6352 pmc + R(18O) Calcite 2.05263e-003 23.652 permil + R(13C) Calcite 1.11806e-002 0.036198 permil + R(14C) Calcite 1.14075e-013 9.7012 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2343e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.774e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.67e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.507e-005 6.488e-005 + [14C] 6.616e-016 6.597e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.180 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -3.057e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 27 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.950 -123.949 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 6.537e-040 + H2 3.268e-040 3.274e-040 -39.486 -39.485 0.001 (0) +O(0) 7.765e-014 + O2 3.867e-014 3.874e-014 -13.413 -13.412 0.001 (0) + O[18O] 1.543e-016 1.546e-016 -15.812 -15.811 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.906 -125.905 0.001 (0) +[13C](4) 6.507e-005 + H[13C]O3- 5.248e-005 4.802e-005 -4.280 -4.319 -0.039 (0) + [13C]O2 1.102e-005 1.103e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + H[13C]O[18O]O- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.581e-008 4.588e-008 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.121e-008 2.187e-008 -7.506 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.902 -136.901 0.001 (0) +[14C](4) 6.616e-016 + H[14C]O3- 5.344e-016 4.889e-016 -15.272 -15.311 -0.039 (0) + [14C]O2 1.112e-016 1.114e-016 -15.954 -15.953 0.001 (0) + CaH[14C]O3+ 1.129e-017 1.035e-017 -16.947 -16.985 -0.037 (0) + H[14C][18O]O2- 1.066e-018 9.755e-019 -17.972 -18.011 -0.039 (0) + H[14C]O[18O]O- 1.066e-018 9.755e-019 -17.972 -18.011 -0.039 (0) + H[14C]O2[18O]- 1.066e-018 9.755e-019 -17.972 -18.011 -0.039 (0) + Ca[14C]O3 6.187e-019 6.197e-019 -18.209 -18.208 0.001 (0) + [14C]O[18O] 4.624e-019 4.632e-019 -18.335 -18.334 0.001 (0) + [14C]O3-2 3.174e-019 2.223e-019 -18.498 -18.653 -0.155 (0) + CaH[14C]O2[18O]+ 2.252e-020 2.066e-020 -19.647 -19.685 -0.037 (0) + CaH[14C][18O]O2+ 2.252e-020 2.066e-020 -19.647 -19.685 -0.037 (0) + CaH[14C]O[18O]O+ 2.252e-020 2.066e-020 -19.647 -19.685 -0.037 (0) + Ca[14C]O2[18O] 3.703e-021 3.709e-021 -20.431 -20.431 0.001 (0) + H[14C][18O]2O- 2.127e-021 1.946e-021 -20.672 -20.711 -0.039 (0) + H[14C][18O]O[18O]- 2.127e-021 1.946e-021 -20.672 -20.711 -0.039 (0) + H[14C]O[18O]2- 2.127e-021 1.946e-021 -20.672 -20.711 -0.039 (0) + [14C]O2[18O]-2 1.900e-021 1.331e-021 -20.721 -20.876 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 1.546e-016 + O[18O] 1.543e-016 1.546e-016 -15.812 -15.811 0.001 (0) + [18O]2 1.539e-019 1.542e-019 -18.813 -18.812 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.04 -125.90 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.85 -21.35 -1.50 [14C][18O]2 + [14C]H4(g) -134.04 -136.90 -2.86 [14C]H4 + [14C]O2(g) -14.48 -15.95 -1.47 [14C]O2 + [14C]O[18O](g) -16.87 -18.65 -1.79 [14C]O[18O] + [18O]2(g) -16.52 -18.81 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.01 -12.86 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.16 -7.46 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.95 -4.76 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.85 -10.16 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.09 -123.95 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.33 -39.48 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.52 -13.41 -2.89 O2 + O[18O](g) -13.22 -16.11 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 35. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 34. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 1.4000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.77e-005 + Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 4.75e-014 4.75e-014 9.51e-011 + Ca[14C]O3(s) 5.16e-017 5.16e-017 1.03e-013 + Ca[14C]O2[18O](s) 3.18e-019 3.18e-019 6.36e-016 + Ca[14C]O[18O]2(s) 6.53e-022 6.53e-022 1.31e-018 + Ca[14C][18O]3(s) 4.47e-025 4.46e-025 8.93e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9923 permil + R(13C) 1.11438e-002 -3.2573 permil + R(14C) 1.04366e-013 8.8755 pmc + R(18O) H2O(l) 1.99519e-003 -4.9939 permil + R(18O) OH- 1.92122e-003 -41.881 permil + R(18O) H3O+ 2.04132e-003 18.014 permil + R(18O) O2(aq) 1.99519e-003 -4.9939 permil + R(13C) CO2(aq) 1.10640e-002 -10.391 permil + R(14C) CO2(aq) 1.02877e-013 8.7488 pmc + R(18O) CO2(aq) 2.07915e-003 36.88 permil + R(18O) HCO3- 1.99519e-003 -4.9939 permil + R(13C) HCO3- 1.11603e-002 -1.7811 permil + R(14C) HCO3- 1.04674e-013 8.9017 pmc + R(18O) CO3-2 1.99519e-003 -4.9939 permil + R(13C) CO3-2 1.11443e-002 -3.2136 permil + R(14C) CO3-2 1.04374e-013 8.8762 pmc + R(18O) Calcite 2.05263e-003 23.652 permil + R(13C) Calcite 1.11824e-002 0.19604 permil + R(14C) Calcite 1.05089e-013 8.937 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2616e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.2196e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6133e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.508e-005 6.489e-005 + [14C] 6.095e-016 6.077e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.183 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -3.077e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 35 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.976 -123.975 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 6.439e-040 + H2 3.220e-040 3.225e-040 -39.492 -39.491 0.001 (0) +O(0) 8.003e-014 + O2 3.986e-014 3.992e-014 -13.399 -13.399 0.001 (0) + O[18O] 1.590e-016 1.593e-016 -15.798 -15.798 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.932 -125.931 0.001 (0) +[13C](4) 6.508e-005 + H[13C]O3- 5.249e-005 4.802e-005 -4.280 -4.319 -0.039 (0) + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + H[13C]O2[18O]- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.581e-008 4.589e-008 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) + CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.729 -9.883 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.963 -136.963 0.001 (0) +[14C](4) 6.095e-016 + H[14C]O3- 4.923e-016 4.504e-016 -15.308 -15.346 -0.039 (0) + [14C]O2 1.024e-016 1.026e-016 -15.990 -15.989 0.001 (0) + CaH[14C]O3+ 1.040e-017 9.537e-018 -16.983 -17.021 -0.037 (0) + H[14C][18O]O2- 9.823e-019 8.987e-019 -18.008 -18.046 -0.039 (0) + H[14C]O[18O]O- 9.823e-019 8.987e-019 -18.008 -18.046 -0.039 (0) + H[14C]O2[18O]- 9.823e-019 8.987e-019 -18.008 -18.046 -0.039 (0) + Ca[14C]O3 5.699e-019 5.709e-019 -18.244 -18.243 0.001 (0) + [14C]O[18O] 4.260e-019 4.267e-019 -18.371 -18.370 0.001 (0) + [14C]O3-2 2.924e-019 2.048e-019 -18.534 -18.689 -0.155 (0) + CaH[14C]O2[18O]+ 2.074e-020 1.903e-020 -19.683 -19.721 -0.037 (0) + CaH[14C][18O]O2+ 2.074e-020 1.903e-020 -19.683 -19.721 -0.037 (0) + CaH[14C]O[18O]O+ 2.074e-020 1.903e-020 -19.683 -19.721 -0.037 (0) + Ca[14C]O2[18O] 3.411e-021 3.417e-021 -20.467 -20.466 0.001 (0) + H[14C][18O]O[18O]- 1.960e-021 1.793e-021 -20.708 -20.746 -0.039 (0) + H[14C]O[18O]2- 1.960e-021 1.793e-021 -20.708 -20.746 -0.039 (0) + H[14C][18O]2O- 1.960e-021 1.793e-021 -20.708 -20.746 -0.039 (0) + [14C]O2[18O]-2 1.750e-021 1.226e-021 -20.757 -20.912 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 1.594e-016 + O[18O] 1.590e-016 1.593e-016 -15.798 -15.798 0.001 (0) + [18O]2 1.587e-019 1.589e-019 -18.800 -18.799 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.07 -125.93 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.89 -21.39 -1.50 [14C][18O]2 + [14C]H4(g) -134.10 -136.96 -2.86 [14C]H4 + [14C]O2(g) -14.52 -15.99 -1.47 [14C]O2 + [14C]O[18O](g) -16.90 -18.69 -1.79 [14C]O[18O] + [18O]2(g) -16.51 -18.80 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.05 -12.89 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.20 -7.49 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.99 -4.79 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.88 -10.19 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.12 -123.98 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.34 -39.49 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.51 -13.40 -2.89 O2 + O[18O](g) -13.21 -16.10 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 36. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 35. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 1.4500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.77e-005 + Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 4.75e-014 4.75e-014 9.51e-011 + Ca[14C]O3(s) 4.76e-017 4.76e-017 9.52e-014 + Ca[14C]O2[18O](s) 2.93e-019 2.93e-019 5.86e-016 + Ca[14C]O[18O]2(s) 6.01e-022 6.01e-022 1.20e-018 + Ca[14C][18O]3(s) 4.11e-025 4.10e-025 8.23e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9922 permil + R(13C) 1.11454e-002 -3.1105 permil + R(14C) 9.61451e-014 8.1764 pmc + R(18O) H2O(l) 1.99519e-003 -4.9937 permil + R(18O) OH- 1.92122e-003 -41.881 permil + R(18O) H3O+ 2.04132e-003 18.014 permil + R(18O) O2(aq) 1.99519e-003 -4.9937 permil + R(13C) CO2(aq) 1.10657e-002 -10.245 permil + R(14C) CO2(aq) 9.47729e-014 8.0597 pmc + R(18O) CO2(aq) 2.07915e-003 36.88 permil + R(18O) HCO3- 1.99519e-003 -4.9937 permil + R(13C) HCO3- 1.11619e-002 -1.6341 permil + R(14C) HCO3- 9.64291e-014 8.2005 pmc + R(18O) CO3-2 1.99519e-003 -4.9937 permil + R(13C) CO3-2 1.11459e-002 -3.0668 permil + R(14C) CO3-2 9.61525e-014 8.177 pmc + R(18O) Calcite 2.05263e-003 23.653 permil + R(13C) Calcite 1.11840e-002 0.34333 permil + R(14C) Calcite 9.68115e-014 8.2331 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2564e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.7756e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6827e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.509e-005 6.490e-005 + [14C] 5.615e-016 5.598e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.194 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -3.088e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 31 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.067 -124.066 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 6.110e-040 + H2 3.055e-040 3.060e-040 -39.515 -39.514 0.001 (0) +O(0) 8.888e-014 + O2 4.426e-014 4.433e-014 -13.354 -13.353 0.001 (0) + O[18O] 1.766e-016 1.769e-016 -15.753 -15.752 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.023 -126.022 0.001 (0) +[13C](4) 6.509e-005 + H[13C]O3- 5.250e-005 4.803e-005 -4.280 -4.318 -0.039 (0) + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + H[13C][18O]O2- 1.047e-007 9.583e-008 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.047e-007 9.583e-008 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.047e-007 9.583e-008 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.582e-008 4.590e-008 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.090 -137.089 0.001 (0) +[14C](4) 5.615e-016 + H[14C]O3- 4.536e-016 4.149e-016 -15.343 -15.382 -0.039 (0) + [14C]O2 9.438e-017 9.453e-017 -16.025 -16.024 0.001 (0) + CaH[14C]O3+ 9.578e-018 8.786e-018 -17.019 -17.056 -0.037 (0) + H[14C][18O]O2- 9.049e-019 8.279e-019 -18.043 -18.082 -0.039 (0) + H[14C]O[18O]O- 9.049e-019 8.279e-019 -18.043 -18.082 -0.039 (0) + H[14C]O2[18O]- 9.049e-019 8.279e-019 -18.043 -18.082 -0.039 (0) + Ca[14C]O3 5.250e-019 5.259e-019 -18.280 -18.279 0.001 (0) + [14C]O[18O] 3.924e-019 3.931e-019 -18.406 -18.406 0.001 (0) + [14C]O3-2 2.693e-019 1.887e-019 -18.570 -18.724 -0.155 (0) + CaH[14C]O2[18O]+ 1.911e-020 1.753e-020 -19.719 -19.756 -0.037 (0) + CaH[14C][18O]O2+ 1.911e-020 1.753e-020 -19.719 -19.756 -0.037 (0) + CaH[14C]O[18O]O+ 1.911e-020 1.753e-020 -19.719 -19.756 -0.037 (0) + Ca[14C]O2[18O] 3.143e-021 3.148e-021 -20.503 -20.502 0.001 (0) + H[14C]O[18O]2- 1.805e-021 1.652e-021 -20.743 -20.782 -0.039 (0) + H[14C][18O]2O- 1.805e-021 1.652e-021 -20.743 -20.782 -0.039 (0) + H[14C][18O]O[18O]- 1.805e-021 1.652e-021 -20.743 -20.782 -0.039 (0) + [14C]O2[18O]-2 1.612e-021 1.129e-021 -20.793 -20.947 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 1.770e-016 + O[18O] 1.766e-016 1.769e-016 -15.753 -15.752 0.001 (0) + [18O]2 1.762e-019 1.765e-019 -18.754 -18.753 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.16 -126.02 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.92 -21.42 -1.50 [14C][18O]2 + [14C]H4(g) -134.23 -137.09 -2.86 [14C]H4 + [14C]O2(g) -14.56 -16.02 -1.47 [14C]O2 + [14C]O[18O](g) -16.94 -18.72 -1.79 [14C]O[18O] + [18O]2(g) -16.46 -18.75 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.08 -12.93 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.23 -7.53 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.02 -4.83 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.92 -10.23 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.21 -124.07 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.36 -39.51 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.46 -13.35 -2.89 O2 + O[18O](g) -13.16 -16.05 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 37. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 36. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 1.5000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.38e-008 3.38e-008 6.77e-005 + Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 4.75e-014 4.75e-014 9.51e-011 + Ca[14C]O3(s) 4.38e-017 4.38e-017 8.77e-014 + Ca[14C]O2[18O](s) 2.70e-019 2.70e-019 5.40e-016 + Ca[14C]O[18O]2(s) 5.54e-022 5.54e-022 1.11e-018 + Ca[14C][18O]3(s) 3.79e-025 3.78e-025 7.58e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9921 permil + R(13C) 1.11469e-002 -2.9753 permil + R(14C) 8.85717e-014 7.5323 pmc + R(18O) H2O(l) 1.99519e-003 -4.9936 permil + R(18O) OH- 1.92122e-003 -41.881 permil + R(18O) H3O+ 2.04132e-003 18.014 permil + R(18O) O2(aq) 1.99519e-003 -4.9936 permil + R(13C) CO2(aq) 1.10672e-002 -10.111 permil + R(14C) CO2(aq) 8.73076e-014 7.4248 pmc + R(18O) CO2(aq) 2.07915e-003 36.88 permil + R(18O) HCO3- 1.99519e-003 -4.9936 permil + R(13C) HCO3- 1.11634e-002 -1.4986 permil + R(14C) HCO3- 8.88333e-014 7.5546 pmc + R(18O) CO3-2 1.99519e-003 -4.9936 permil + R(13C) CO3-2 1.11474e-002 -2.9316 permil + R(14C) CO3-2 8.85785e-014 7.5329 pmc + R(18O) Calcite 2.05263e-003 23.653 permil + R(13C) Calcite 1.11856e-002 0.47905 permil + R(14C) Calcite 8.91855e-014 7.5845 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2534e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.4417e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6528e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.510e-005 6.491e-005 + [14C] 5.172e-016 5.157e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.183 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -3.090e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 38 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.975 -123.974 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 6.441e-040 + H2 3.221e-040 3.226e-040 -39.492 -39.491 0.001 (0) +O(0) 7.998e-014 + O2 3.983e-014 3.989e-014 -13.400 -13.399 0.001 (0) + O[18O] 1.589e-016 1.592e-016 -15.799 -15.798 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.931 -125.930 0.001 (0) +[13C](4) 6.510e-005 + H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 (0) + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + H[13C]O[18O]O- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.583e-008 4.590e-008 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.438 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.034 -137.033 0.001 (0) +[14C](4) 5.172e-016 + H[14C]O3- 4.178e-016 3.823e-016 -15.379 -15.418 -0.039 (0) + [14C]O2 8.694e-017 8.708e-017 -16.061 -16.060 0.001 (0) + CaH[14C]O3+ 8.823e-018 8.094e-018 -17.054 -17.092 -0.037 (0) + H[14C][18O]O2- 8.336e-019 7.627e-019 -18.079 -18.118 -0.039 (0) + H[14C]O[18O]O- 8.336e-019 7.627e-019 -18.079 -18.118 -0.039 (0) + H[14C]O2[18O]- 8.336e-019 7.627e-019 -18.079 -18.118 -0.039 (0) + Ca[14C]O3 4.837e-019 4.845e-019 -18.315 -18.315 0.001 (0) + [14C]O[18O] 3.615e-019 3.621e-019 -18.442 -18.441 0.001 (0) + [14C]O3-2 2.481e-019 1.738e-019 -18.605 -18.760 -0.155 (0) + CaH[14C]O2[18O]+ 1.760e-020 1.615e-020 -19.754 -19.792 -0.037 (0) + CaH[14C][18O]O2+ 1.760e-020 1.615e-020 -19.754 -19.792 -0.037 (0) + CaH[14C]O[18O]O+ 1.760e-020 1.615e-020 -19.754 -19.792 -0.037 (0) + Ca[14C]O2[18O] 2.895e-021 2.900e-021 -20.538 -20.538 0.001 (0) + H[14C][18O]2O- 1.663e-021 1.522e-021 -20.779 -20.818 -0.039 (0) + H[14C][18O]O[18O]- 1.663e-021 1.522e-021 -20.779 -20.818 -0.039 (0) + H[14C]O[18O]2- 1.663e-021 1.522e-021 -20.779 -20.818 -0.039 (0) + [14C]O2[18O]-2 1.485e-021 1.040e-021 -20.828 -20.983 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 1.592e-016 + O[18O] 1.589e-016 1.592e-016 -15.799 -15.798 0.001 (0) + [18O]2 1.585e-019 1.588e-019 -18.800 -18.799 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.07 -125.93 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.96 -21.46 -1.50 [14C][18O]2 + [14C]H4(g) -134.17 -137.03 -2.86 [14C]H4 + [14C]O2(g) -14.59 -16.06 -1.47 [14C]O2 + [14C]O[18O](g) -16.97 -18.76 -1.79 [14C]O[18O] + [18O]2(g) -16.51 -18.80 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.12 -12.97 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.27 -7.57 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.06 -4.87 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.96 -10.27 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.11 -123.97 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.34 -39.49 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.51 -13.40 -2.89 O2 + O[18O](g) -13.21 -16.10 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 38. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 37. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 1.5500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 4.75e-014 4.75e-014 9.51e-011 + Ca[14C]O3(s) 4.04e-017 4.04e-017 8.08e-014 + Ca[14C]O2[18O](s) 2.49e-019 2.49e-019 4.97e-016 + Ca[14C]O[18O]2(s) 5.10e-022 5.10e-022 1.02e-018 + Ca[14C][18O]3(s) 3.49e-025 3.48e-025 6.98e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9919 permil + R(13C) 1.11483e-002 -2.8506 permil + R(14C) 8.15948e-014 6.939 pmc + R(18O) H2O(l) 1.99519e-003 -4.9934 permil + R(18O) OH- 1.92122e-003 -41.881 permil + R(18O) H3O+ 2.04132e-003 18.014 permil + R(18O) O2(aq) 1.99519e-003 -4.9934 permil + R(13C) CO2(aq) 1.10685e-002 -9.9868 permil + R(14C) CO2(aq) 8.04302e-014 6.84 pmc + R(18O) CO2(aq) 2.07915e-003 36.88 permil + R(18O) HCO3- 1.99519e-003 -4.9934 permil + R(13C) HCO3- 1.11648e-002 -1.3738 permil + R(14C) HCO3- 8.18358e-014 6.9595 pmc + R(18O) CO3-2 1.99519e-003 -4.9934 permil + R(13C) CO3-2 1.11488e-002 -2.8069 permil + R(14C) CO3-2 8.16011e-014 6.9395 pmc + R(18O) Calcite 2.05263e-003 23.653 permil + R(13C) Calcite 1.11870e-002 0.60412 permil + R(14C) Calcite 8.21603e-014 6.9871 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2505e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.774e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.8996e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.510e-005 6.491e-005 + [14C] 4.765e-016 4.751e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.193 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -3.094e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 44 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.053 -124.052 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 6.160e-040 + H2 3.080e-040 3.085e-040 -39.511 -39.511 0.001 (0) +O(0) 8.746e-014 + O2 4.356e-014 4.363e-014 -13.361 -13.360 0.001 (0) + O[18O] 1.738e-016 1.741e-016 -15.760 -15.759 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.009 -126.008 0.001 (0) +[13C](4) 6.510e-005 + H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 (0) + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + H[13C]O2[18O]- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.583e-008 4.591e-008 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) + CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.147 -137.147 0.001 (0) +[14C](4) 4.765e-016 + H[14C]O3- 3.849e-016 3.521e-016 -15.415 -15.453 -0.039 (0) + [14C]O2 8.009e-017 8.022e-017 -16.096 -16.096 0.001 (0) + CaH[14C]O3+ 8.128e-018 7.456e-018 -17.090 -17.127 -0.037 (0) + H[14C][18O]O2- 7.680e-019 7.026e-019 -18.115 -18.153 -0.039 (0) + H[14C]O[18O]O- 7.680e-019 7.026e-019 -18.115 -18.153 -0.039 (0) + H[14C]O2[18O]- 7.680e-019 7.026e-019 -18.115 -18.153 -0.039 (0) + Ca[14C]O3 4.456e-019 4.463e-019 -18.351 -18.350 0.001 (0) + [14C]O[18O] 3.330e-019 3.336e-019 -18.477 -18.477 0.001 (0) + [14C]O3-2 2.286e-019 1.601e-019 -18.641 -18.796 -0.155 (0) + CaH[14C]O2[18O]+ 1.622e-020 1.488e-020 -19.790 -19.827 -0.037 (0) + CaH[14C][18O]O2+ 1.622e-020 1.488e-020 -19.790 -19.827 -0.037 (0) + CaH[14C]O[18O]O+ 1.622e-020 1.488e-020 -19.790 -19.827 -0.037 (0) + Ca[14C]O2[18O] 2.667e-021 2.671e-021 -20.574 -20.573 0.001 (0) + H[14C][18O]O[18O]- 1.532e-021 1.402e-021 -20.815 -20.853 -0.039 (0) + H[14C]O[18O]2- 1.532e-021 1.402e-021 -20.815 -20.853 -0.039 (0) + H[14C][18O]2O- 1.532e-021 1.402e-021 -20.815 -20.853 -0.039 (0) + [14C]O2[18O]-2 1.368e-021 9.585e-022 -20.864 -21.018 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 1.742e-016 + O[18O] 1.738e-016 1.741e-016 -15.760 -15.759 0.001 (0) + [18O]2 1.734e-019 1.737e-019 -18.761 -18.760 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.15 -126.01 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.99 -21.50 -1.50 [14C][18O]2 + [14C]H4(g) -134.29 -137.15 -2.86 [14C]H4 + [14C]O2(g) -14.63 -16.10 -1.47 [14C]O2 + [14C]O[18O](g) -17.01 -18.80 -1.79 [14C]O[18O] + [18O]2(g) -16.47 -18.76 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.16 -13.00 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.30 -7.60 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.09 -4.90 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.99 -10.30 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.19 -124.05 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.36 -39.51 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.47 -13.36 -2.89 O2 + O[18O](g) -13.17 -16.06 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 39. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 38. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 1.6000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.72e-017 3.72e-017 7.44e-014 + Ca[14C]O2[18O](s) 2.29e-019 2.29e-019 4.58e-016 + Ca[14C]O[18O]2(s) 4.70e-022 4.70e-022 9.40e-019 + Ca[14C][18O]3(s) 3.22e-025 3.21e-025 6.43e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9918 permil + R(13C) 1.11496e-002 -2.7358 permil + R(14C) 7.51675e-014 6.3924 pmc + R(18O) H2O(l) 1.99519e-003 -4.9933 permil + R(18O) OH- 1.92122e-003 -41.881 permil + R(18O) H3O+ 2.04132e-003 18.015 permil + R(18O) O2(aq) 1.99519e-003 -4.9933 permil + R(13C) CO2(aq) 1.10698e-002 -9.8728 permil + R(14C) CO2(aq) 7.40947e-014 6.3012 pmc + R(18O) CO2(aq) 2.07915e-003 36.881 permil + R(18O) HCO3- 1.99519e-003 -4.9933 permil + R(13C) HCO3- 1.11661e-002 -1.2588 permil + R(14C) HCO3- 7.53895e-014 6.4113 pmc + R(18O) CO3-2 1.99519e-003 -4.9933 permil + R(13C) CO3-2 1.11501e-002 -2.6921 permil + R(14C) CO3-2 7.51733e-014 6.3929 pmc + R(18O) Calcite 2.05263e-003 23.653 permil + R(13C) Calcite 1.11882e-002 0.71937 permil + R(14C) Calcite 7.56884e-014 6.4367 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2802e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.5543e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7474e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.511e-005 6.492e-005 + [14C] 4.390e-016 4.377e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.232 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -3.096e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 24 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.366 -124.365 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.089e-008 6.099e-008 -7.215 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 5.145e-040 + H2 2.572e-040 2.577e-040 -39.590 -39.589 0.001 (0) +O(0) 1.254e-013 + O2 6.243e-014 6.253e-014 -13.205 -13.204 0.001 (0) + O[18O] 2.491e-016 2.495e-016 -15.604 -15.603 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.321 -126.321 0.001 (0) +[13C](4) 6.511e-005 + H[13C]O3- 5.252e-005 4.805e-005 -4.280 -4.318 -0.039 (0) + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + H[13C][18O]O2- 1.048e-007 9.587e-008 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-007 9.587e-008 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-007 9.587e-008 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.089e-008 6.099e-008 -7.215 -7.215 0.001 (0) + [13C]O[18O] 4.584e-008 4.591e-008 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.496 -137.495 0.001 (0) +[14C](4) 4.390e-016 + H[14C]O3- 3.546e-016 3.244e-016 -15.450 -15.489 -0.039 (0) + [14C]O2 7.378e-017 7.390e-017 -16.132 -16.131 0.001 (0) + CaH[14C]O3+ 7.488e-018 6.869e-018 -17.126 -17.163 -0.037 (0) + H[14C][18O]O2- 7.075e-019 6.473e-019 -18.150 -18.189 -0.039 (0) + H[14C]O[18O]O- 7.075e-019 6.473e-019 -18.150 -18.189 -0.039 (0) + H[14C]O2[18O]- 7.075e-019 6.473e-019 -18.150 -18.189 -0.039 (0) + Ca[14C]O3 4.105e-019 4.112e-019 -18.387 -18.386 0.001 (0) + [14C]O[18O] 3.068e-019 3.073e-019 -18.513 -18.512 0.001 (0) + [14C]O3-2 2.106e-019 1.475e-019 -18.677 -18.831 -0.155 (0) + CaH[14C]O2[18O]+ 1.494e-020 1.370e-020 -19.826 -19.863 -0.037 (0) + CaH[14C][18O]O2+ 1.494e-020 1.370e-020 -19.826 -19.863 -0.037 (0) + CaH[14C]O[18O]O+ 1.494e-020 1.370e-020 -19.826 -19.863 -0.037 (0) + Ca[14C]O2[18O] 2.457e-021 2.461e-021 -20.610 -20.609 0.001 (0) + H[14C]O[18O]2- 1.412e-021 1.291e-021 -20.850 -20.889 -0.039 (0) + H[14C][18O]2O- 1.412e-021 1.291e-021 -20.850 -20.889 -0.039 (0) + H[14C][18O]O[18O]- 1.412e-021 1.291e-021 -20.850 -20.889 -0.039 (0) + [14C]O2[18O]-2 1.260e-021 8.830e-022 -20.899 -21.054 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 2.496e-016 + O[18O] 2.491e-016 2.495e-016 -15.604 -15.603 0.001 (0) + [18O]2 2.485e-019 2.489e-019 -18.605 -18.604 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.46 -126.32 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.03 -21.53 -1.50 [14C][18O]2 + [14C]H4(g) -134.64 -137.50 -2.86 [14C]H4 + [14C]O2(g) -14.66 -16.13 -1.47 [14C]O2 + [14C]O[18O](g) -17.04 -18.83 -1.79 [14C]O[18O] + [18O]2(g) -16.31 -18.60 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.19 -13.04 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.34 -7.64 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.13 -4.94 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.03 -10.34 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.50 -124.36 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.44 -39.59 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.31 -13.20 -2.89 O2 + O[18O](g) -13.01 -15.90 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 40. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 39. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 1.6500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.43e-017 3.43e-017 6.85e-014 + Ca[14C]O2[18O](s) 2.11e-019 2.11e-019 4.22e-016 + Ca[14C]O[18O]2(s) 4.33e-022 4.33e-022 8.66e-019 + Ca[14C][18O]3(s) 2.96e-025 2.95e-025 5.93e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9916 permil + R(13C) 1.11508e-002 -2.6299 permil + R(14C) 6.92465e-014 5.8889 pmc + R(18O) H2O(l) 1.99519e-003 -4.9932 permil + R(18O) OH- 1.92122e-003 -41.88 permil + R(18O) H3O+ 2.04132e-003 18.015 permil + R(18O) O2(aq) 1.99519e-003 -4.9932 permil + R(13C) CO2(aq) 1.10710e-002 -9.7677 permil + R(14C) CO2(aq) 6.82581e-014 5.8048 pmc + R(18O) CO2(aq) 2.07915e-003 36.881 permil + R(18O) HCO3- 1.99519e-003 -4.9932 permil + R(13C) HCO3- 1.11673e-002 -1.1528 permil + R(14C) HCO3- 6.94510e-014 5.9063 pmc + R(18O) CO3-2 1.99519e-003 -4.9932 permil + R(13C) CO3-2 1.11513e-002 -2.5862 permil + R(14C) CO3-2 6.92518e-014 5.8893 pmc + R(18O) Calcite 2.05263e-003 23.653 permil + R(13C) Calcite 1.11894e-002 0.82557 permil + R(14C) Calcite 6.97264e-014 5.9297 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2773e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.4425e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6598e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.512e-005 6.493e-005 + [14C] 4.044e-016 4.032e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.249 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -3.093e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 33 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.502 -124.501 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.089e-008 6.099e-008 -7.215 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 4.756e-040 + H2 2.378e-040 2.382e-040 -39.624 -39.623 0.001 (0) +O(0) 1.467e-013 + O2 7.306e-014 7.318e-014 -13.136 -13.136 0.001 (0) + O[18O] 2.916e-016 2.920e-016 -15.535 -15.535 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.458 -126.457 0.001 (0) +[13C](4) 6.512e-005 + H[13C]O3- 5.253e-005 4.805e-005 -4.280 -4.318 -0.039 (0) + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.992 -0.037 (0) + H[13C]O[18O]O- 1.048e-007 9.588e-008 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-007 9.588e-008 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-007 9.588e-008 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.089e-008 6.099e-008 -7.215 -7.215 0.001 (0) + [13C]O[18O] 4.584e-008 4.592e-008 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.124e-008 2.188e-008 -7.505 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.645e-010 3.651e-010 -9.438 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.870e-010 1.310e-010 -9.728 -9.883 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.668 -137.667 0.001 (0) +[14C](4) 4.044e-016 + H[14C]O3- 3.267e-016 2.989e-016 -15.486 -15.525 -0.039 (0) + [14C]O2 6.797e-017 6.808e-017 -16.168 -16.167 0.001 (0) + CaH[14C]O3+ 6.898e-018 6.328e-018 -17.161 -17.199 -0.037 (0) + H[14C][18O]O2- 6.518e-019 5.963e-019 -18.186 -18.225 -0.039 (0) + H[14C]O[18O]O- 6.518e-019 5.963e-019 -18.186 -18.225 -0.039 (0) + H[14C]O2[18O]- 6.518e-019 5.963e-019 -18.186 -18.225 -0.039 (0) + Ca[14C]O3 3.782e-019 3.788e-019 -18.422 -18.422 0.001 (0) + [14C]O[18O] 2.826e-019 2.831e-019 -18.549 -18.548 0.001 (0) + [14C]O3-2 1.940e-019 1.359e-019 -18.712 -18.867 -0.155 (0) + CaH[14C]O2[18O]+ 1.376e-020 1.263e-020 -19.861 -19.899 -0.037 (0) + CaH[14C][18O]O2+ 1.376e-020 1.263e-020 -19.861 -19.899 -0.037 (0) + CaH[14C]O[18O]O+ 1.376e-020 1.263e-020 -19.861 -19.899 -0.037 (0) + Ca[14C]O2[18O] 2.263e-021 2.267e-021 -20.645 -20.645 0.001 (0) + H[14C][18O]2O- 1.300e-021 1.190e-021 -20.886 -20.925 -0.039 (0) + H[14C][18O]O[18O]- 1.300e-021 1.190e-021 -20.886 -20.925 -0.039 (0) + H[14C]O[18O]2- 1.300e-021 1.190e-021 -20.886 -20.925 -0.039 (0) + [14C]O2[18O]-2 1.161e-021 8.134e-022 -20.935 -21.090 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 2.921e-016 + O[18O] 2.916e-016 2.920e-016 -15.535 -15.535 0.001 (0) + [18O]2 2.908e-019 2.913e-019 -18.536 -18.536 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.60 -126.46 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.06 -21.57 -1.50 [14C][18O]2 + [14C]H4(g) -134.81 -137.67 -2.86 [14C]H4 + [14C]O2(g) -14.70 -16.17 -1.47 [14C]O2 + [14C]O[18O](g) -17.08 -18.87 -1.79 [14C]O[18O] + [18O]2(g) -16.25 -18.54 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.23 -13.07 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.37 -7.67 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.16 -4.97 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.06 -10.37 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.64 -124.50 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.47 -39.62 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.24 -13.14 -2.89 O2 + O[18O](g) -12.94 -15.84 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 41. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 40. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 1.7000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.16e-017 3.16e-017 6.31e-014 + Ca[14C]O2[18O](s) 1.94e-019 1.94e-019 3.89e-016 + Ca[14C]O[18O]2(s) 3.99e-022 3.99e-022 7.98e-019 + Ca[14C][18O]3(s) 2.73e-025 2.72e-025 5.46e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9915 permil + R(13C) 1.11519e-002 -2.5324 permil + R(14C) 6.37918e-014 5.425 pmc + R(18O) H2O(l) 1.99519e-003 -4.993 permil + R(18O) OH- 1.92122e-003 -41.88 permil + R(18O) H3O+ 2.04132e-003 18.015 permil + R(18O) O2(aq) 1.99519e-003 -4.993 permil + R(13C) CO2(aq) 1.10721e-002 -9.6709 permil + R(14C) CO2(aq) 6.28814e-014 5.3476 pmc + R(18O) CO2(aq) 2.07915e-003 36.881 permil + R(18O) HCO3- 1.99519e-003 -4.993 permil + R(13C) HCO3- 1.11684e-002 -1.0551 permil + R(14C) HCO3- 6.39802e-014 5.441 pmc + R(18O) CO3-2 1.99519e-003 -4.993 permil + R(13C) CO3-2 1.11524e-002 -2.4887 permil + R(14C) CO3-2 6.37967e-014 5.4254 pmc + R(18O) Calcite 2.05263e-003 23.653 permil + R(13C) Calcite 1.11905e-002 0.92343 permil + R(14C) Calcite 6.42339e-014 5.4626 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2441e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.7764e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6843e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.513e-005 6.494e-005 + [14C] 3.725e-016 3.714e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.237 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -3.103e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 20 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.406 -124.406 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.090e-008 6.100e-008 -7.215 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 5.026e-040 + H2 2.513e-040 2.517e-040 -39.600 -39.599 0.001 (0) +O(0) 1.314e-013 + O2 6.543e-014 6.554e-014 -13.184 -13.184 0.001 (0) + O[18O] 2.611e-016 2.615e-016 -15.583 -15.583 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.362 -126.361 0.001 (0) +[13C](4) 6.513e-005 + H[13C]O3- 5.253e-005 4.806e-005 -4.280 -4.318 -0.039 (0) + [13C]O2 1.103e-005 1.104e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.048e-007 9.589e-008 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-007 9.589e-008 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-007 9.589e-008 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.090e-008 6.100e-008 -7.215 -7.215 0.001 (0) + [13C]O[18O] 4.585e-008 4.592e-008 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.124e-008 2.188e-008 -7.505 -7.660 -0.155 (0) + CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.645e-010 3.651e-010 -9.438 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.870e-010 1.310e-010 -9.728 -9.883 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.608 -137.607 0.001 (0) +[14C](4) 3.725e-016 + H[14C]O3- 3.009e-016 2.753e-016 -15.522 -15.560 -0.039 (0) + [14C]O2 6.262e-017 6.272e-017 -16.203 -16.203 0.001 (0) + CaH[14C]O3+ 6.355e-018 5.829e-018 -17.197 -17.234 -0.037 (0) + H[14C][18O]O2- 6.004e-019 5.493e-019 -18.222 -18.260 -0.039 (0) + H[14C]O[18O]O- 6.004e-019 5.493e-019 -18.222 -18.260 -0.039 (0) + H[14C]O2[18O]- 6.004e-019 5.493e-019 -18.222 -18.260 -0.039 (0) + Ca[14C]O3 3.484e-019 3.489e-019 -18.458 -18.457 0.001 (0) + [14C]O[18O] 2.604e-019 2.608e-019 -18.584 -18.584 0.001 (0) + [14C]O3-2 1.787e-019 1.252e-019 -18.748 -18.902 -0.155 (0) + CaH[14C]O2[18O]+ 1.268e-020 1.163e-020 -19.897 -19.934 -0.037 (0) + CaH[14C][18O]O2+ 1.268e-020 1.163e-020 -19.897 -19.934 -0.037 (0) + CaH[14C]O[18O]O+ 1.268e-020 1.163e-020 -19.897 -19.934 -0.037 (0) + Ca[14C]O2[18O] 2.085e-021 2.089e-021 -20.681 -20.680 0.001 (0) + H[14C][18O]O[18O]- 1.198e-021 1.096e-021 -20.922 -20.960 -0.039 (0) + H[14C]O[18O]2- 1.198e-021 1.096e-021 -20.922 -20.960 -0.039 (0) + H[14C][18O]2O- 1.198e-021 1.096e-021 -20.922 -20.960 -0.039 (0) + [14C]O2[18O]-2 1.070e-021 7.493e-022 -20.971 -21.125 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 2.616e-016 + O[18O] 2.611e-016 2.615e-016 -15.583 -15.583 0.001 (0) + [18O]2 2.605e-019 2.609e-019 -18.584 -18.584 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.50 -126.36 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.10 -21.60 -1.50 [14C][18O]2 + [14C]H4(g) -134.75 -137.61 -2.86 [14C]H4 + [14C]O2(g) -14.73 -16.20 -1.47 [14C]O2 + [14C]O[18O](g) -17.12 -18.90 -1.79 [14C]O[18O] + [18O]2(g) -16.29 -18.58 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.26 -13.11 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.41 -7.71 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.20 -5.01 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.10 -10.41 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.55 -124.41 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.45 -39.60 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.29 -13.18 -2.89 O2 + O[18O](g) -12.99 -15.88 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 42. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 41. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 1.7500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.51e-011 + Ca[14C]O3(s) 2.91e-017 2.91e-017 5.82e-014 + Ca[14C]O2[18O](s) 1.79e-019 1.79e-019 3.58e-016 + Ca[14C]O[18O]2(s) 3.68e-022 3.68e-022 7.35e-019 + Ca[14C][18O]3(s) 2.51e-025 2.50e-025 5.03e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9914 permil + R(13C) 1.11529e-002 -2.4426 permil + R(14C) 5.87669e-014 4.9977 pmc + R(18O) H2O(l) 1.99519e-003 -4.9929 permil + R(18O) OH- 1.92122e-003 -41.88 permil + R(18O) H3O+ 2.04132e-003 18.015 permil + R(18O) O2(aq) 1.99519e-003 -4.9929 permil + R(13C) CO2(aq) 1.10731e-002 -9.5817 permil + R(14C) CO2(aq) 5.79281e-014 4.9263 pmc + R(18O) CO2(aq) 2.07915e-003 36.881 permil + R(18O) HCO3- 1.99519e-003 -4.9929 permil + R(13C) HCO3- 1.11694e-002 -0.96514 permil + R(14C) HCO3- 5.89404e-014 5.0124 pmc + R(18O) CO3-2 1.99519e-003 -4.9929 permil + R(13C) CO3-2 1.11534e-002 -2.3988 permil + R(14C) CO3-2 5.87714e-014 4.998 pmc + R(18O) Calcite 2.05263e-003 23.653 permil + R(13C) Calcite 1.11915e-002 1.0136 permil + R(14C) Calcite 5.91741e-014 5.0323 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2764e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -6.3283e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7104e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.513e-005 6.494e-005 + [14C] 3.432e-016 3.422e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.223 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -3.092e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 32 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.296 -124.296 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.090e-008 6.100e-008 -7.215 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 5.354e-040 + H2 2.677e-040 2.681e-040 -39.572 -39.572 0.001 (0) +O(0) 1.158e-013 + O2 5.766e-014 5.775e-014 -13.239 -13.238 0.001 (0) + O[18O] 2.301e-016 2.304e-016 -15.638 -15.637 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.252 -126.251 0.001 (0) +[13C](4) 6.513e-005 + H[13C]O3- 5.253e-005 4.806e-005 -4.280 -4.318 -0.039 (0) + [13C]O2 1.103e-005 1.104e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 (0) + H[13C][18O]O2- 1.048e-007 9.589e-008 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-007 9.589e-008 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-007 9.589e-008 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.090e-008 6.100e-008 -7.215 -7.215 0.001 (0) + [13C]O[18O] 4.585e-008 4.593e-008 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.124e-008 2.189e-008 -7.505 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.645e-010 3.651e-010 -9.438 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.870e-010 1.310e-010 -9.728 -9.883 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.534 -137.533 0.001 (0) +[14C](4) 3.432e-016 + H[14C]O3- 2.772e-016 2.536e-016 -15.557 -15.596 -0.039 (0) + [14C]O2 5.768e-017 5.778e-017 -16.239 -16.238 0.001 (0) + CaH[14C]O3+ 5.854e-018 5.370e-018 -17.233 -17.270 -0.037 (0) + H[14C][18O]O2- 5.531e-019 5.060e-019 -18.257 -18.296 -0.039 (0) + H[14C]O[18O]O- 5.531e-019 5.060e-019 -18.257 -18.296 -0.039 (0) + H[14C]O2[18O]- 5.531e-019 5.060e-019 -18.257 -18.296 -0.039 (0) + Ca[14C]O3 3.209e-019 3.215e-019 -18.494 -18.493 0.001 (0) + [14C]O[18O] 2.399e-019 2.403e-019 -18.620 -18.619 0.001 (0) + [14C]O3-2 1.646e-019 1.153e-019 -18.783 -18.938 -0.155 (0) + CaH[14C]O2[18O]+ 1.168e-020 1.071e-020 -19.933 -19.970 -0.037 (0) + CaH[14C][18O]O2+ 1.168e-020 1.071e-020 -19.933 -19.970 -0.037 (0) + CaH[14C]O[18O]O+ 1.168e-020 1.071e-020 -19.933 -19.970 -0.037 (0) + Ca[14C]O2[18O] 1.921e-021 1.924e-021 -20.716 -20.716 0.001 (0) + H[14C]O[18O]2- 1.104e-021 1.010e-021 -20.957 -20.996 -0.039 (0) + H[14C][18O]2O- 1.104e-021 1.010e-021 -20.957 -20.996 -0.039 (0) + H[14C][18O]O[18O]- 1.104e-021 1.010e-021 -20.957 -20.996 -0.039 (0) + [14C]O2[18O]-2 9.854e-022 6.903e-022 -21.006 -21.161 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 2.305e-016 + O[18O] 2.301e-016 2.304e-016 -15.638 -15.637 0.001 (0) + [18O]2 2.295e-019 2.299e-019 -18.639 -18.638 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.39 -126.25 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.13 -21.64 -1.50 [14C][18O]2 + [14C]H4(g) -134.67 -137.53 -2.86 [14C]H4 + [14C]O2(g) -14.77 -16.24 -1.47 [14C]O2 + [14C]O[18O](g) -17.15 -18.94 -1.79 [14C]O[18O] + [18O]2(g) -16.35 -18.64 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.30 -13.14 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.45 -7.74 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.24 -5.04 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.13 -10.44 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.44 -124.30 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.42 -39.57 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.35 -13.24 -2.89 O2 + O[18O](g) -13.05 -15.94 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 43. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 42. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 1.8000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.51e-011 + Ca[14C]O3(s) 2.68e-017 2.68e-017 5.36e-014 + Ca[14C]O2[18O](s) 1.65e-019 1.65e-019 3.30e-016 + Ca[14C]O[18O]2(s) 3.39e-022 3.39e-022 6.77e-019 + Ca[14C][18O]3(s) 2.32e-025 2.31e-025 4.63e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9912 permil + R(13C) 1.11538e-002 -2.3598 permil + R(14C) 5.41377e-014 4.604 pmc + R(18O) H2O(l) 1.99519e-003 -4.9927 permil + R(18O) OH- 1.92122e-003 -41.88 permil + R(18O) H3O+ 2.04132e-003 18.015 permil + R(18O) O2(aq) 1.99519e-003 -4.9927 permil + R(13C) CO2(aq) 1.10740e-002 -9.4994 permil + R(14C) CO2(aq) 5.33650e-014 4.5383 pmc + R(18O) CO2(aq) 2.07915e-003 36.881 permil + R(18O) HCO3- 1.99519e-003 -4.9927 permil + R(13C) HCO3- 1.11703e-002 -0.88221 permil + R(14C) HCO3- 5.42976e-014 4.6176 pmc + R(18O) CO3-2 1.99519e-003 -4.9927 permil + R(13C) CO3-2 1.11543e-002 -2.316 permil + R(14C) CO3-2 5.41419e-014 4.6043 pmc + R(18O) Calcite 2.05263e-003 23.654 permil + R(13C) Calcite 1.11925e-002 1.0967 permil + R(14C) Calcite 5.45129e-014 4.6359 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.245e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.7756e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6691e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.514e-005 6.495e-005 + [14C] 3.162e-016 3.152e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.216 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -3.092e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 28 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.240 -124.240 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.091e-008 6.101e-008 -7.215 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 5.529e-040 + H2 2.765e-040 2.769e-040 -39.558 -39.558 0.001 (0) +O(0) 1.085e-013 + O2 5.405e-014 5.414e-014 -13.267 -13.266 0.001 (0) + O[18O] 2.157e-016 2.160e-016 -15.666 -15.665 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.196 -126.195 0.001 (0) +[13C](4) 6.514e-005 + H[13C]O3- 5.254e-005 4.807e-005 -4.280 -4.318 -0.039 (0) + [13C]O2 1.103e-005 1.105e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.018e-006 -5.955 -5.992 -0.037 (0) + H[13C]O[18O]O- 1.048e-007 9.590e-008 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-007 9.590e-008 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-007 9.590e-008 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.091e-008 6.101e-008 -7.215 -7.215 0.001 (0) + [13C]O[18O] 4.586e-008 4.593e-008 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.124e-008 2.189e-008 -7.505 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.646e-010 3.652e-010 -9.438 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.870e-010 1.310e-010 -9.728 -9.883 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.513 -137.512 0.001 (0) +[14C](4) 3.162e-016 + H[14C]O3- 2.554e-016 2.336e-016 -15.593 -15.631 -0.039 (0) + [14C]O2 5.314e-017 5.323e-017 -16.275 -16.274 0.001 (0) + CaH[14C]O3+ 5.393e-018 4.947e-018 -17.268 -17.306 -0.037 (0) + H[14C][18O]O2- 5.095e-019 4.662e-019 -18.293 -18.331 -0.039 (0) + H[14C]O[18O]O- 5.095e-019 4.662e-019 -18.293 -18.331 -0.039 (0) + H[14C]O2[18O]- 5.095e-019 4.662e-019 -18.293 -18.331 -0.039 (0) + Ca[14C]O3 2.956e-019 2.961e-019 -18.529 -18.529 0.001 (0) + [14C]O[18O] 2.210e-019 2.213e-019 -18.656 -18.655 0.001 (0) + [14C]O3-2 1.517e-019 1.062e-019 -18.819 -18.974 -0.155 (0) + CaH[14C]O2[18O]+ 1.076e-020 9.870e-021 -19.968 -20.006 -0.037 (0) + CaH[14C][18O]O2+ 1.076e-020 9.870e-021 -19.968 -20.006 -0.037 (0) + CaH[14C]O[18O]O+ 1.076e-020 9.870e-021 -19.968 -20.006 -0.037 (0) + Ca[14C]O2[18O] 1.770e-021 1.773e-021 -20.752 -20.751 0.001 (0) + H[14C][18O]2O- 1.017e-021 9.301e-022 -20.993 -21.031 -0.039 (0) + H[14C][18O]O[18O]- 1.017e-021 9.301e-022 -20.993 -21.031 -0.039 (0) + H[14C]O[18O]2- 1.017e-021 9.301e-022 -20.993 -21.031 -0.039 (0) + [14C]O2[18O]-2 9.078e-022 6.359e-022 -21.042 -21.197 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 2.161e-016 + O[18O] 2.157e-016 2.160e-016 -15.666 -15.665 0.001 (0) + [18O]2 2.152e-019 2.155e-019 -18.667 -18.667 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.34 -126.20 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.17 -21.67 -1.50 [14C][18O]2 + [14C]H4(g) -134.65 -137.51 -2.86 [14C]H4 + [14C]O2(g) -14.81 -16.27 -1.47 [14C]O2 + [14C]O[18O](g) -17.19 -18.97 -1.79 [14C]O[18O] + [18O]2(g) -16.38 -18.67 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.33 -13.18 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.48 -7.78 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.27 -5.08 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.17 -10.48 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.38 -124.24 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.41 -39.56 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.37 -13.27 -2.89 O2 + O[18O](g) -13.07 -15.97 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 44. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 43. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 1.8500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.51e-011 + Ca[14C]O3(s) 2.47e-017 2.47e-017 4.94e-014 + Ca[14C]O2[18O](s) 1.52e-019 1.52e-019 3.04e-016 + Ca[14C]O[18O]2(s) 3.12e-022 3.12e-022 6.24e-019 + Ca[14C][18O]3(s) 2.13e-025 2.12e-025 4.27e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9911 permil + R(13C) 1.11547e-002 -2.2834 permil + R(14C) 4.98732e-014 4.2413 pmc + R(18O) H2O(l) 1.99519e-003 -4.9926 permil + R(18O) OH- 1.92122e-003 -41.88 permil + R(18O) H3O+ 2.04132e-003 18.015 permil + R(18O) O2(aq) 1.99519e-003 -4.9926 permil + R(13C) CO2(aq) 1.10748e-002 -9.4237 permil + R(14C) CO2(aq) 4.91614e-014 4.1808 pmc + R(18O) CO2(aq) 2.07915e-003 36.881 permil + R(18O) HCO3- 1.99519e-003 -4.9926 permil + R(13C) HCO3- 1.11712e-002 -0.80578 permil + R(14C) HCO3- 5.00205e-014 4.2539 pmc + R(18O) CO3-2 1.99519e-003 -4.9926 permil + R(13C) CO3-2 1.11552e-002 -2.2397 permil + R(14C) CO3-2 4.98770e-014 4.2416 pmc + R(18O) Calcite 2.05263e-003 23.654 permil + R(13C) Calcite 1.11933e-002 1.1733 permil + R(14C) Calcite 5.02188e-014 4.2707 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2821e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 2.2204e-013 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7663e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.514e-005 6.495e-005 + [14C] 2.913e-016 2.904e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.190 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -3.107e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 24 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.034 -124.033 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.091e-008 6.101e-008 -7.215 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 6.228e-040 + H2 3.114e-040 3.119e-040 -39.507 -39.506 0.001 (0) +O(0) 8.554e-014 + O2 4.260e-014 4.267e-014 -13.371 -13.370 0.001 (0) + O[18O] 1.700e-016 1.703e-016 -15.770 -15.769 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.989 -125.989 0.001 (0) +[13C](4) 6.514e-005 + H[13C]O3- 5.254e-005 4.807e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.048e-007 9.591e-008 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-007 9.591e-008 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-007 9.591e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.091e-008 6.101e-008 -7.215 -7.215 0.001 (0) + [13C]O[18O] 4.586e-008 4.593e-008 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.125e-008 2.189e-008 -7.505 -7.660 -0.155 (0) + CaH[13C]O[18O]O+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.646e-010 3.652e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.092e-010 1.914e-010 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.092e-010 1.914e-010 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.092e-010 1.914e-010 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.870e-010 1.310e-010 -9.728 -9.883 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.342 -137.341 0.001 (0) +[14C](4) 2.913e-016 + H[14C]O3- 2.353e-016 2.152e-016 -15.628 -15.667 -0.039 (0) + [14C]O2 4.895e-017 4.904e-017 -16.310 -16.309 0.001 (0) + CaH[14C]O3+ 4.968e-018 4.557e-018 -17.304 -17.341 -0.037 (0) + H[14C][18O]O2- 4.694e-019 4.294e-019 -18.328 -18.367 -0.039 (0) + H[14C]O[18O]O- 4.694e-019 4.294e-019 -18.328 -18.367 -0.039 (0) + H[14C]O2[18O]- 4.694e-019 4.294e-019 -18.328 -18.367 -0.039 (0) + Ca[14C]O3 2.724e-019 2.728e-019 -18.565 -18.564 0.001 (0) + [14C]O[18O] 2.036e-019 2.039e-019 -18.691 -18.691 0.001 (0) + [14C]O3-2 1.397e-019 9.788e-020 -18.855 -19.009 -0.155 (0) + CaH[14C]O2[18O]+ 9.912e-021 9.093e-021 -20.004 -20.041 -0.037 (0) + CaH[14C][18O]O2+ 9.912e-021 9.093e-021 -20.004 -20.041 -0.037 (0) + CaH[14C]O[18O]O+ 9.912e-021 9.093e-021 -20.004 -20.041 -0.037 (0) + Ca[14C]O2[18O] 1.630e-021 1.633e-021 -20.788 -20.787 0.001 (0) + H[14C][18O]O[18O]- 9.366e-022 8.568e-022 -21.028 -21.067 -0.039 (0) + H[14C]O[18O]2- 9.366e-022 8.568e-022 -21.028 -21.067 -0.039 (0) + H[14C][18O]2O- 9.366e-022 8.568e-022 -21.028 -21.067 -0.039 (0) + [14C]O2[18O]-2 8.363e-022 5.858e-022 -21.078 -21.232 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 1.703e-016 + O[18O] 1.700e-016 1.703e-016 -15.770 -15.769 0.001 (0) + [18O]2 1.696e-019 1.699e-019 -18.771 -18.770 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.13 -125.99 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.21 -21.71 -1.50 [14C][18O]2 + [14C]H4(g) -134.48 -137.34 -2.86 [14C]H4 + [14C]O2(g) -14.84 -16.31 -1.47 [14C]O2 + [14C]O[18O](g) -17.22 -19.01 -1.79 [14C]O[18O] + [18O]2(g) -16.48 -18.77 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.37 -13.22 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.52 -7.82 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.31 -5.11 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.20 -10.52 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.17 -124.03 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.36 -39.51 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.48 -13.37 -2.89 O2 + O[18O](g) -13.18 -16.07 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 45. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 44. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 1.9000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 2.27e-017 2.27e-017 4.55e-014 + Ca[14C]O2[18O](s) 1.40e-019 1.40e-019 2.80e-016 + Ca[14C]O[18O]2(s) 2.87e-022 2.87e-022 5.75e-019 + Ca[14C][18O]3(s) 1.97e-025 1.96e-025 3.93e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9909 permil + R(13C) 1.11555e-002 -2.2131 permil + R(14C) 4.59446e-014 3.9072 pmc + R(18O) H2O(l) 1.99519e-003 -4.9925 permil + R(18O) OH- 1.92122e-003 -41.88 permil + R(18O) H3O+ 2.04132e-003 18.015 permil + R(18O) O2(aq) 1.99519e-003 -4.9925 permil + R(13C) CO2(aq) 1.10756e-002 -9.3539 permil + R(14C) CO2(aq) 4.52889e-014 3.8515 pmc + R(18O) CO2(aq) 2.07915e-003 36.881 permil + R(18O) HCO3- 1.99519e-003 -4.9925 permil + R(13C) HCO3- 1.11720e-002 -0.73536 permil + R(14C) HCO3- 4.60803e-014 3.9188 pmc + R(18O) CO3-2 1.99519e-003 -4.9925 permil + R(13C) CO3-2 1.11559e-002 -2.1694 permil + R(14C) CO3-2 4.59481e-014 3.9075 pmc + R(18O) Calcite 2.05263e-003 23.654 permil + R(13C) Calcite 1.11941e-002 1.2438 permil + R(14C) Calcite 4.62630e-014 3.9343 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2858e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 1.1102e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5585e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.515e-005 6.496e-005 + [14C] 2.683e-016 2.675e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.195 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -3.109e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 55 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.070 -124.070 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.092e-008 6.102e-008 -7.215 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 6.098e-040 + H2 3.049e-040 3.054e-040 -39.516 -39.515 0.001 (0) +O(0) 8.924e-014 + O2 4.444e-014 4.452e-014 -13.352 -13.351 0.001 (0) + O[18O] 1.774e-016 1.776e-016 -15.751 -15.750 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.026 -126.025 0.001 (0) +[13C](4) 6.515e-005 + H[13C]O3- 5.255e-005 4.807e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) + H[13C][18O]O2- 1.048e-007 9.592e-008 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-007 9.592e-008 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-007 9.592e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.092e-008 6.102e-008 -7.215 -7.215 0.001 (0) + [13C]O[18O] 4.586e-008 4.594e-008 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.125e-008 2.189e-008 -7.505 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.646e-010 3.652e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.870e-010 1.310e-010 -9.728 -9.883 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.414 -137.414 0.001 (0) +[14C](4) 2.683e-016 + H[14C]O3- 2.167e-016 1.983e-016 -15.664 -15.703 -0.039 (0) + [14C]O2 4.510e-017 4.517e-017 -16.346 -16.345 0.001 (0) + CaH[14C]O3+ 4.577e-018 4.198e-018 -17.339 -17.377 -0.037 (0) + H[14C][18O]O2- 4.324e-019 3.956e-019 -18.364 -18.403 -0.039 (0) + H[14C]O[18O]O- 4.324e-019 3.956e-019 -18.364 -18.403 -0.039 (0) + H[14C]O2[18O]- 4.324e-019 3.956e-019 -18.364 -18.403 -0.039 (0) + Ca[14C]O3 2.509e-019 2.513e-019 -18.600 -18.600 0.001 (0) + [14C]O[18O] 1.875e-019 1.878e-019 -18.727 -18.726 0.001 (0) + [14C]O3-2 1.287e-019 9.017e-020 -18.890 -19.045 -0.155 (0) + CaH[14C]O2[18O]+ 9.132e-021 8.377e-021 -20.039 -20.077 -0.037 (0) + CaH[14C][18O]O2+ 9.132e-021 8.377e-021 -20.039 -20.077 -0.037 (0) + CaH[14C]O[18O]O+ 9.132e-021 8.377e-021 -20.039 -20.077 -0.037 (0) + Ca[14C]O2[18O] 1.502e-021 1.504e-021 -20.823 -20.823 0.001 (0) + H[14C]O[18O]2- 8.628e-022 7.893e-022 -21.064 -21.103 -0.039 (0) + H[14C][18O]2O- 8.628e-022 7.893e-022 -21.064 -21.103 -0.039 (0) + H[14C][18O]O[18O]- 8.628e-022 7.893e-022 -21.064 -21.103 -0.039 (0) + [14C]O2[18O]-2 7.704e-022 5.397e-022 -21.113 -21.268 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 1.777e-016 + O[18O] 1.774e-016 1.776e-016 -15.751 -15.750 0.001 (0) + [18O]2 1.769e-019 1.772e-019 -18.752 -18.751 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.17 -126.03 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.24 -21.75 -1.50 [14C][18O]2 + [14C]H4(g) -134.55 -137.41 -2.86 [14C]H4 + [14C]O2(g) -14.88 -16.35 -1.47 [14C]O2 + [14C]O[18O](g) -17.26 -19.05 -1.79 [14C]O[18O] + [18O]2(g) -16.46 -18.75 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.41 -13.25 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.55 -7.85 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.34 -5.15 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.24 -10.55 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.21 -124.07 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.37 -39.52 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.46 -13.35 -2.89 O2 + O[18O](g) -13.16 -16.05 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 46. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 45. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 1.9500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 2.09e-017 2.09e-017 4.19e-014 + Ca[14C]O2[18O](s) 1.29e-019 1.29e-019 2.58e-016 + Ca[14C]O[18O]2(s) 2.65e-022 2.65e-022 5.29e-019 + Ca[14C][18O]3(s) 1.81e-025 1.80e-025 3.62e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9908 permil + R(13C) 1.11562e-002 -2.1483 permil + R(14C) 4.23255e-014 3.5994 pmc + R(18O) H2O(l) 1.99519e-003 -4.9923 permil + R(18O) OH- 1.92122e-003 -41.88 permil + R(18O) H3O+ 2.04132e-003 18.016 permil + R(18O) O2(aq) 1.99519e-003 -4.9923 permil + R(13C) CO2(aq) 1.10763e-002 -9.2895 permil + R(14C) CO2(aq) 4.17214e-014 3.5481 pmc + R(18O) CO2(aq) 2.07916e-003 36.882 permil + R(18O) HCO3- 1.99519e-003 -4.9923 permil + R(13C) HCO3- 1.11727e-002 -0.67047 permil + R(14C) HCO3- 4.24505e-014 3.6101 pmc + R(18O) CO3-2 1.99519e-003 -4.9923 permil + R(13C) CO3-2 1.11567e-002 -2.1046 permil + R(14C) CO3-2 4.23287e-014 3.5997 pmc + R(18O) Calcite 2.05263e-003 23.654 permil + R(13C) Calcite 1.11948e-002 1.3089 permil + R(14C) Calcite 4.26188e-014 3.6244 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2577e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.4417e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7297e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.515e-005 6.496e-005 + [14C] 2.472e-016 2.465e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.175 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -3.091e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 29 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.912 -123.912 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.092e-008 6.102e-008 -7.215 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 6.678e-040 + H2 3.339e-040 3.345e-040 -39.476 -39.476 0.001 (0) +O(0) 7.441e-014 + O2 3.706e-014 3.712e-014 -13.431 -13.430 0.001 (0) + O[18O] 1.479e-016 1.481e-016 -15.830 -15.829 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.868 -125.867 0.001 (0) +[13C](4) 6.515e-005 + H[13C]O3- 5.255e-005 4.808e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) + H[13C]O[18O]O- 1.048e-007 9.592e-008 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-007 9.592e-008 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-007 9.592e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.092e-008 6.102e-008 -7.215 -7.215 0.001 (0) + [13C]O[18O] 4.587e-008 4.594e-008 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.125e-008 2.189e-008 -7.505 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.646e-010 3.652e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.871e-010 1.310e-010 -9.728 -9.883 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.292 -137.291 0.001 (0) +[14C](4) 2.472e-016 + H[14C]O3- 1.997e-016 1.827e-016 -15.700 -15.738 -0.039 (0) + [14C]O2 4.155e-017 4.161e-017 -16.381 -16.381 0.001 (0) + CaH[14C]O3+ 4.216e-018 3.868e-018 -17.375 -17.413 -0.037 (0) + H[14C][18O]O2- 3.984e-019 3.645e-019 -18.400 -18.438 -0.039 (0) + H[14C]O[18O]O- 3.984e-019 3.645e-019 -18.400 -18.438 -0.039 (0) + H[14C]O2[18O]- 3.984e-019 3.645e-019 -18.400 -18.438 -0.039 (0) + Ca[14C]O3 2.311e-019 2.315e-019 -18.636 -18.635 0.001 (0) + [14C]O[18O] 1.728e-019 1.730e-019 -18.763 -18.762 0.001 (0) + [14C]O3-2 1.186e-019 8.306e-020 -18.926 -19.081 -0.155 (0) + CaH[14C]O2[18O]+ 8.412e-021 7.717e-021 -20.075 -20.113 -0.037 (0) + CaH[14C][18O]O2+ 8.412e-021 7.717e-021 -20.075 -20.113 -0.037 (0) + CaH[14C]O[18O]O+ 8.412e-021 7.717e-021 -20.075 -20.113 -0.037 (0) + Ca[14C]O2[18O] 1.383e-021 1.386e-021 -20.859 -20.858 0.001 (0) + H[14C][18O]2O- 7.948e-022 7.272e-022 -21.100 -21.138 -0.039 (0) + H[14C][18O]O[18O]- 7.948e-022 7.272e-022 -21.100 -21.138 -0.039 (0) + H[14C]O[18O]2- 7.948e-022 7.272e-022 -21.100 -21.138 -0.039 (0) + [14C]O2[18O]-2 7.097e-022 4.972e-022 -21.149 -21.303 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 1.482e-016 + O[18O] 1.479e-016 1.481e-016 -15.830 -15.829 0.001 (0) + [18O]2 1.475e-019 1.478e-019 -18.831 -18.830 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.01 -125.87 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.28 -21.78 -1.50 [14C][18O]2 + [14C]H4(g) -134.43 -137.29 -2.86 [14C]H4 + [14C]O2(g) -14.91 -16.38 -1.47 [14C]O2 + [14C]O[18O](g) -17.29 -19.08 -1.79 [14C]O[18O] + [18O]2(g) -16.54 -18.83 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.44 -13.29 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.59 -7.89 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.38 -5.19 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.28 -10.59 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.05 -123.91 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.33 -39.48 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.54 -13.43 -2.89 O2 + O[18O](g) -13.24 -16.13 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 47. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 46. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 2.0000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 1.93e-017 1.93e-017 3.86e-014 + Ca[14C]O2[18O](s) 1.19e-019 1.19e-019 2.38e-016 + Ca[14C]O[18O]2(s) 2.44e-022 2.44e-022 4.88e-019 + Ca[14C][18O]3(s) 1.67e-025 1.66e-025 3.34e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9907 permil + R(13C) 1.11568e-002 -2.0886 permil + R(14C) 3.89914e-014 3.3159 pmc + R(18O) H2O(l) 1.99519e-003 -4.9922 permil + R(18O) OH- 1.92122e-003 -41.879 permil + R(18O) H3O+ 2.04133e-003 18.016 permil + R(18O) O2(aq) 1.99519e-003 -4.9922 permil + R(13C) CO2(aq) 1.10770e-002 -9.2303 permil + R(14C) CO2(aq) 3.84349e-014 3.2686 pmc + R(18O) CO2(aq) 2.07916e-003 36.882 permil + R(18O) HCO3- 1.99519e-003 -4.9922 permil + R(13C) HCO3- 1.11734e-002 -0.61068 permil + R(14C) HCO3- 3.91066e-014 3.3257 pmc + R(18O) CO3-2 1.99519e-003 -4.9922 permil + R(13C) CO3-2 1.11573e-002 -2.0449 permil + R(14C) CO3-2 3.89944e-014 3.3162 pmc + R(18O) Calcite 2.05263e-003 23.654 permil + R(13C) Calcite 1.11955e-002 1.3688 permil + R(14C) Calcite 3.92617e-014 3.3389 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2666e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-013 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7081e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.515e-005 6.496e-005 + [14C] 2.277e-016 2.270e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.159 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -3.105e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 26 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.785 -123.784 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.092e-008 6.102e-008 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 7.187e-040 + H2 3.594e-040 3.599e-040 -39.444 -39.444 0.001 (0) +O(0) 6.424e-014 + O2 3.199e-014 3.204e-014 -13.495 -13.494 0.001 (0) + O[18O] 1.277e-016 1.279e-016 -15.894 -15.893 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.740 -125.740 0.001 (0) +[13C](4) 6.515e-005 + H[13C]O3- 5.255e-005 4.808e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-007 9.593e-008 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-007 9.593e-008 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-007 9.593e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.092e-008 6.102e-008 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.587e-008 4.594e-008 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.125e-008 2.189e-008 -7.505 -7.660 -0.155 (0) + CaH[13C]O[18O]O+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.647e-010 3.653e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.871e-010 1.311e-010 -9.728 -9.883 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.200 -137.199 0.001 (0) +[14C](4) 2.277e-016 + H[14C]O3- 1.839e-016 1.683e-016 -15.735 -15.774 -0.039 (0) + [14C]O2 3.827e-017 3.834e-017 -16.417 -16.416 0.001 (0) + CaH[14C]O3+ 3.884e-018 3.563e-018 -17.411 -17.448 -0.037 (0) + H[14C][18O]O2- 3.670e-019 3.357e-019 -18.435 -18.474 -0.039 (0) + H[14C]O[18O]O- 3.670e-019 3.357e-019 -18.435 -18.474 -0.039 (0) + H[14C]O2[18O]- 3.670e-019 3.357e-019 -18.435 -18.474 -0.039 (0) + Ca[14C]O3 2.129e-019 2.133e-019 -18.672 -18.671 0.001 (0) + [14C]O[18O] 1.592e-019 1.594e-019 -18.798 -18.797 0.001 (0) + [14C]O3-2 1.092e-019 7.652e-020 -18.962 -19.116 -0.155 (0) + CaH[14C]O2[18O]+ 7.750e-021 7.109e-021 -20.111 -20.148 -0.037 (0) + CaH[14C][18O]O2+ 7.750e-021 7.109e-021 -20.111 -20.148 -0.037 (0) + CaH[14C]O[18O]O+ 7.750e-021 7.109e-021 -20.111 -20.148 -0.037 (0) + Ca[14C]O2[18O] 1.275e-021 1.277e-021 -20.895 -20.894 0.001 (0) + H[14C][18O]O[18O]- 7.322e-022 6.699e-022 -21.135 -21.174 -0.039 (0) + H[14C]O[18O]2- 7.322e-022 6.699e-022 -21.135 -21.174 -0.039 (0) + H[14C][18O]2O- 7.322e-022 6.699e-022 -21.135 -21.174 -0.039 (0) + [14C]O2[18O]-2 6.538e-022 4.580e-022 -21.185 -21.339 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 1.279e-016 + O[18O] 1.277e-016 1.279e-016 -15.894 -15.893 0.001 (0) + [18O]2 1.274e-019 1.276e-019 -18.895 -18.894 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.88 -125.74 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.31 -21.82 -1.50 [14C][18O]2 + [14C]H4(g) -134.34 -137.20 -2.86 [14C]H4 + [14C]O2(g) -14.95 -16.42 -1.47 [14C]O2 + [14C]O[18O](g) -17.33 -19.12 -1.79 [14C]O[18O] + [18O]2(g) -16.60 -18.89 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.48 -13.32 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.62 -7.92 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.41 -5.22 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.31 -10.62 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.92 -123.78 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.29 -39.44 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.60 -13.49 -2.89 O2 + O[18O](g) -13.30 -16.19 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 48. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 47. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 2.0500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.95e-011 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 1.78e-017 1.78e-017 3.55e-014 + Ca[14C]O2[18O](s) 1.09e-019 1.09e-019 2.19e-016 + Ca[14C]O[18O]2(s) 2.25e-022 2.25e-022 4.49e-019 + Ca[14C][18O]3(s) 1.54e-025 1.53e-025 3.07e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9905 permil + R(13C) 1.11575e-002 -2.0336 permil + R(14C) 3.59200e-014 3.0547 pmc + R(18O) H2O(l) 1.99519e-003 -4.9921 permil + R(18O) OH- 1.92122e-003 -41.879 permil + R(18O) H3O+ 2.04133e-003 18.016 permil + R(18O) O2(aq) 1.99519e-003 -4.9921 permil + R(13C) CO2(aq) 1.10776e-002 -9.1756 permil + R(14C) CO2(aq) 3.54073e-014 3.0111 pmc + R(18O) CO2(aq) 2.07916e-003 36.882 permil + R(18O) HCO3- 1.99519e-003 -4.9921 permil + R(13C) HCO3- 1.11740e-002 -0.55558 permil + R(14C) HCO3- 3.60261e-014 3.0637 pmc + R(18O) CO3-2 1.99519e-003 -4.9921 permil + R(13C) CO3-2 1.11580e-002 -1.9899 permil + R(14C) CO3-2 3.59228e-014 3.0549 pmc + R(18O) Calcite 2.05263e-003 23.654 permil + R(13C) Calcite 1.11961e-002 1.424 permil + R(14C) Calcite 3.61689e-014 3.0759 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2448e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.9976e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6244e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.516e-005 6.497e-005 + [14C] 2.098e-016 2.092e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.158 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -3.099e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 25 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.777 -123.776 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.093e-008 6.103e-008 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 7.219e-040 + H2 3.610e-040 3.615e-040 -39.443 -39.442 0.001 (0) +O(0) 6.367e-014 + O2 3.171e-014 3.176e-014 -13.499 -13.498 0.001 (0) + O[18O] 1.265e-016 1.267e-016 -15.898 -15.897 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.733 -125.732 0.001 (0) +[13C](4) 6.516e-005 + H[13C]O3- 5.256e-005 4.808e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) + H[13C][18O]O2- 1.049e-007 9.593e-008 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-007 9.593e-008 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-007 9.593e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.093e-008 6.103e-008 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.587e-008 4.595e-008 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.126e-008 2.190e-008 -7.505 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.647e-010 3.653e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.871e-010 1.311e-010 -9.728 -9.883 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.228 -137.227 0.001 (0) +[14C](4) 2.098e-016 + H[14C]O3- 1.694e-016 1.550e-016 -15.771 -15.810 -0.039 (0) + [14C]O2 3.526e-017 3.532e-017 -16.453 -16.452 0.001 (0) + CaH[14C]O3+ 3.578e-018 3.282e-018 -17.446 -17.484 -0.037 (0) + H[14C][18O]O2- 3.381e-019 3.093e-019 -18.471 -18.510 -0.039 (0) + H[14C]O[18O]O- 3.381e-019 3.093e-019 -18.471 -18.510 -0.039 (0) + H[14C]O2[18O]- 3.381e-019 3.093e-019 -18.471 -18.510 -0.039 (0) + Ca[14C]O3 1.962e-019 1.965e-019 -18.707 -18.707 0.001 (0) + [14C]O[18O] 1.466e-019 1.469e-019 -18.834 -18.833 0.001 (0) + [14C]O3-2 1.006e-019 7.049e-020 -18.997 -19.152 -0.155 (0) + CaH[14C]O2[18O]+ 7.139e-021 6.549e-021 -20.146 -20.184 -0.037 (0) + CaH[14C][18O]O2+ 7.139e-021 6.549e-021 -20.146 -20.184 -0.037 (0) + CaH[14C]O[18O]O+ 7.139e-021 6.549e-021 -20.146 -20.184 -0.037 (0) + Ca[14C]O2[18O] 1.174e-021 1.176e-021 -20.930 -20.930 0.001 (0) + H[14C]O[18O]2- 6.745e-022 6.171e-022 -21.171 -21.210 -0.039 (0) + H[14C][18O]2O- 6.745e-022 6.171e-022 -21.171 -21.210 -0.039 (0) + H[14C][18O]O[18O]- 6.745e-022 6.171e-022 -21.171 -21.210 -0.039 (0) + [14C]O2[18O]-2 6.023e-022 4.219e-022 -21.220 -21.375 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 1.268e-016 + O[18O] 1.265e-016 1.267e-016 -15.898 -15.897 0.001 (0) + [18O]2 1.262e-019 1.264e-019 -18.899 -18.898 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.87 -125.73 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.35 -21.85 -1.50 [14C][18O]2 + [14C]H4(g) -134.37 -137.23 -2.86 [14C]H4 + [14C]O2(g) -14.98 -16.45 -1.47 [14C]O2 + [14C]O[18O](g) -17.36 -19.15 -1.79 [14C]O[18O] + [18O]2(g) -16.61 -18.90 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.51 -13.36 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.66 -7.96 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.45 -5.26 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.35 -10.66 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.92 -123.78 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.29 -39.44 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.61 -13.50 -2.89 O2 + O[18O](g) -13.31 -16.20 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 49. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 48. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 2.1000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 1.64e-017 1.64e-017 3.27e-014 + Ca[14C]O2[18O](s) 1.01e-019 1.01e-019 2.02e-016 + Ca[14C]O[18O]2(s) 2.07e-022 2.07e-022 4.14e-019 + Ca[14C][18O]3(s) 1.42e-025 1.41e-025 2.83e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9904 permil + R(13C) 1.11580e-002 -1.9829 permil + R(14C) 3.30905e-014 2.8141 pmc + R(18O) H2O(l) 1.99519e-003 -4.9919 permil + R(18O) OH- 1.92122e-003 -41.879 permil + R(18O) H3O+ 2.04133e-003 18.016 permil + R(18O) O2(aq) 1.99519e-003 -4.9919 permil + R(13C) CO2(aq) 1.10782e-002 -9.1253 permil + R(14C) CO2(aq) 3.26182e-014 2.7739 pmc + R(18O) CO2(aq) 2.07916e-003 36.882 permil + R(18O) HCO3- 1.99519e-003 -4.9919 permil + R(13C) HCO3- 1.11746e-002 -0.5048 permil + R(14C) HCO3- 3.31883e-014 2.8224 pmc + R(18O) CO3-2 1.99519e-003 -4.9919 permil + R(13C) CO3-2 1.11585e-002 -1.9392 permil + R(14C) CO3-2 3.30931e-014 2.8143 pmc + R(18O) Calcite 2.05263e-003 23.654 permil + R(13C) Calcite 1.11967e-002 1.4749 permil + R(14C) Calcite 3.33199e-014 2.8336 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2861e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.2196e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5647e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.516e-005 6.497e-005 + [14C] 1.932e-016 1.927e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.123 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -3.095e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 60 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.493 -123.492 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.093e-008 6.103e-008 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 8.504e-040 + H2 4.252e-040 4.259e-040 -39.371 -39.371 0.001 (0) +O(0) 4.588e-014 + O2 2.285e-014 2.289e-014 -13.641 -13.640 0.001 (0) + O[18O] 9.118e-017 9.133e-017 -16.040 -16.039 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.448 -125.447 0.001 (0) +[13C](4) 6.516e-005 + H[13C]O3- 5.256e-005 4.808e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) + H[13C]O[18O]O- 1.049e-007 9.594e-008 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-007 9.594e-008 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-007 9.594e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.093e-008 6.103e-008 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.587e-008 4.595e-008 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.126e-008 2.190e-008 -7.505 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.214e-009 2.031e-009 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.647e-010 3.653e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.871e-010 1.311e-010 -9.728 -9.883 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.979 -136.978 0.001 (0) +[14C](4) 1.932e-016 + H[14C]O3- 1.561e-016 1.428e-016 -15.807 -15.845 -0.039 (0) + [14C]O2 3.248e-017 3.253e-017 -16.488 -16.488 0.001 (0) + CaH[14C]O3+ 3.296e-018 3.024e-018 -17.482 -17.519 -0.037 (0) + H[14C][18O]O2- 3.114e-019 2.849e-019 -18.507 -18.545 -0.039 (0) + H[14C]O[18O]O- 3.114e-019 2.849e-019 -18.507 -18.545 -0.039 (0) + H[14C]O2[18O]- 3.114e-019 2.849e-019 -18.507 -18.545 -0.039 (0) + Ca[14C]O3 1.807e-019 1.810e-019 -18.743 -18.742 0.001 (0) + [14C]O[18O] 1.351e-019 1.353e-019 -18.869 -18.869 0.001 (0) + [14C]O3-2 9.270e-020 6.494e-020 -19.033 -19.187 -0.155 (0) + CaH[14C]O2[18O]+ 6.577e-021 6.033e-021 -20.182 -20.219 -0.037 (0) + CaH[14C][18O]O2+ 6.577e-021 6.033e-021 -20.182 -20.219 -0.037 (0) + CaH[14C]O[18O]O+ 6.577e-021 6.033e-021 -20.182 -20.219 -0.037 (0) + Ca[14C]O2[18O] 1.082e-021 1.083e-021 -20.966 -20.965 0.001 (0) + H[14C][18O]2O- 6.214e-022 5.685e-022 -21.207 -21.245 -0.039 (0) + H[14C][18O]O[18O]- 6.214e-022 5.685e-022 -21.207 -21.245 -0.039 (0) + H[14C]O[18O]2- 6.214e-022 5.685e-022 -21.207 -21.245 -0.039 (0) + [14C]O2[18O]-2 5.549e-022 3.887e-022 -21.256 -21.410 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 9.136e-017 + O[18O] 9.118e-017 9.133e-017 -16.040 -16.039 0.001 (0) + [18O]2 9.096e-020 9.111e-020 -19.041 -19.040 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.59 -125.45 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.38 -21.89 -1.50 [14C][18O]2 + [14C]H4(g) -134.12 -136.98 -2.86 [14C]H4 + [14C]O2(g) -15.02 -16.49 -1.47 [14C]O2 + [14C]O[18O](g) -17.40 -19.19 -1.79 [14C]O[18O] + [18O]2(g) -16.75 -19.04 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.55 -13.39 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.70 -7.99 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.48 -5.29 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.38 -10.69 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.63 -123.49 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.22 -39.37 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.75 -13.64 -2.89 O2 + O[18O](g) -13.45 -16.34 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 50. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 49. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 2.1500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 1.51e-017 1.51e-017 3.02e-014 + Ca[14C]O2[18O](s) 9.29e-020 9.29e-020 1.86e-016 + Ca[14C]O[18O]2(s) 1.91e-022 1.91e-022 3.81e-019 + Ca[14C][18O]3(s) 1.30e-025 1.29e-025 2.61e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9903 permil + R(13C) 1.11586e-002 -1.9362 permil + R(14C) 3.04839e-014 2.5924 pmc + R(18O) H2O(l) 1.99519e-003 -4.9918 permil + R(18O) OH- 1.92122e-003 -41.879 permil + R(18O) H3O+ 2.04133e-003 18.016 permil + R(18O) O2(aq) 1.99519e-003 -4.9918 permil + R(13C) CO2(aq) 1.10787e-002 -9.0789 permil + R(14C) CO2(aq) 3.00488e-014 2.5554 pmc + R(18O) CO2(aq) 2.07916e-003 36.882 permil + R(18O) HCO3- 1.99519e-003 -4.9918 permil + R(13C) HCO3- 1.11751e-002 -0.45802 permil + R(14C) HCO3- 3.05740e-014 2.6001 pmc + R(18O) CO3-2 1.99519e-003 -4.9918 permil + R(13C) CO3-2 1.11590e-002 -1.8924 permil + R(14C) CO3-2 3.04863e-014 2.5926 pmc + R(18O) Calcite 2.05263e-003 23.655 permil + R(13C) Calcite 1.11972e-002 1.5217 permil + R(14C) Calcite 3.06952e-014 2.6104 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2373e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -7.6605e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.655e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.516e-005 6.497e-005 + [14C] 1.780e-016 1.775e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.134 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -3.089e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 29 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.584 -123.583 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.093e-008 6.103e-008 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 8.070e-040 + H2 4.035e-040 4.042e-040 -39.394 -39.393 0.001 (0) +O(0) 5.095e-014 + O2 2.538e-014 2.542e-014 -13.596 -13.595 0.001 (0) + O[18O] 1.013e-016 1.014e-016 -15.995 -15.994 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.539 -125.538 0.001 (0) +[13C](4) 6.516e-005 + H[13C]O3- 5.256e-005 4.809e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-007 9.594e-008 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-007 9.594e-008 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-007 9.594e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.093e-008 6.103e-008 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.587e-008 4.595e-008 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.126e-008 2.190e-008 -7.505 -7.660 -0.155 (0) + CaH[13C]O[18O]O+ 2.215e-009 2.031e-009 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.215e-009 2.031e-009 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.215e-009 2.031e-009 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.647e-010 3.653e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.871e-010 1.311e-010 -9.728 -9.882 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.106 -137.105 0.001 (0) +[14C](4) 1.780e-016 + H[14C]O3- 1.438e-016 1.316e-016 -15.842 -15.881 -0.039 (0) + [14C]O2 2.992e-017 2.997e-017 -16.524 -16.523 0.001 (0) + CaH[14C]O3+ 3.037e-018 2.786e-018 -17.518 -17.555 -0.037 (0) + H[14C][18O]O2- 2.869e-019 2.625e-019 -18.542 -18.581 -0.039 (0) + H[14C]O[18O]O- 2.869e-019 2.625e-019 -18.542 -18.581 -0.039 (0) + H[14C]O2[18O]- 2.869e-019 2.625e-019 -18.542 -18.581 -0.039 (0) + Ca[14C]O3 1.665e-019 1.667e-019 -18.779 -18.778 0.001 (0) + [14C]O[18O] 1.244e-019 1.246e-019 -18.905 -18.904 0.001 (0) + [14C]O3-2 8.540e-020 5.982e-020 -19.069 -19.223 -0.155 (0) + CaH[14C]O2[18O]+ 6.059e-021 5.558e-021 -20.218 -20.255 -0.037 (0) + CaH[14C][18O]O2+ 6.059e-021 5.558e-021 -20.218 -20.255 -0.037 (0) + CaH[14C]O[18O]O+ 6.059e-021 5.558e-021 -20.218 -20.255 -0.037 (0) + Ca[14C]O2[18O] 9.964e-022 9.981e-022 -21.002 -21.001 0.001 (0) + H[14C][18O]O[18O]- 5.724e-022 5.237e-022 -21.242 -21.281 -0.039 (0) + H[14C]O[18O]2- 5.724e-022 5.237e-022 -21.242 -21.281 -0.039 (0) + H[14C][18O]2O- 5.724e-022 5.237e-022 -21.242 -21.281 -0.039 (0) + [14C]O2[18O]-2 5.111e-022 3.581e-022 -21.291 -21.446 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 1.015e-016 + O[18O] 1.013e-016 1.014e-016 -15.995 -15.994 0.001 (0) + [18O]2 1.010e-019 1.012e-019 -18.996 -18.995 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.68 -125.54 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.42 -21.92 -1.50 [14C][18O]2 + [14C]H4(g) -134.25 -137.11 -2.86 [14C]H4 + [14C]O2(g) -15.05 -16.52 -1.47 [14C]O2 + [14C]O[18O](g) -17.44 -19.22 -1.79 [14C]O[18O] + [18O]2(g) -16.70 -18.99 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.58 -13.43 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.73 -8.03 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.52 -5.33 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.42 -10.73 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.72 -123.58 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.24 -39.39 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.70 -13.59 -2.89 O2 + O[18O](g) -13.40 -16.29 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 51. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 50. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 2.2000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 1.39e-017 1.39e-017 2.78e-014 + Ca[14C]O2[18O](s) 8.56e-020 8.56e-020 1.71e-016 + Ca[14C]O[18O]2(s) 1.76e-022 1.76e-022 3.51e-019 + Ca[14C][18O]3(s) 1.20e-025 1.19e-025 2.40e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9901 permil + R(13C) 1.11590e-002 -1.8931 permil + R(14C) 2.80826e-014 2.3882 pmc + R(18O) H2O(l) 1.99519e-003 -4.9916 permil + R(18O) OH- 1.92122e-003 -41.879 permil + R(18O) H3O+ 2.04133e-003 18.016 permil + R(18O) O2(aq) 1.99519e-003 -4.9916 permil + R(13C) CO2(aq) 1.10792e-002 -9.0362 permil + R(14C) CO2(aq) 2.76818e-014 2.3541 pmc + R(18O) CO2(aq) 2.07916e-003 36.882 permil + R(18O) HCO3- 1.99519e-003 -4.9916 permil + R(13C) HCO3- 1.11756e-002 -0.4149 permil + R(14C) HCO3- 2.81656e-014 2.3953 pmc + R(18O) CO3-2 1.99519e-003 -4.9916 permil + R(13C) CO3-2 1.11595e-002 -1.8494 permil + R(14C) CO3-2 2.80848e-014 2.3884 pmc + R(18O) Calcite 2.05263e-003 23.655 permil + R(13C) Calcite 1.11977e-002 1.5649 permil + R(14C) Calcite 2.82773e-014 2.4048 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.255e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -8.8818e-013 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6209e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.517e-005 6.498e-005 + [14C] 1.640e-016 1.635e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.184 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -3.107e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 28 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.982 -123.981 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.094e-008 6.104e-008 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 6.417e-040 + H2 3.209e-040 3.214e-040 -39.494 -39.493 0.001 (0) +O(0) 8.058e-014 + O2 4.013e-014 4.019e-014 -13.397 -13.396 0.001 (0) + O[18O] 1.601e-016 1.604e-016 -15.796 -15.795 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.937 -125.936 0.001 (0) +[13C](4) 6.517e-005 + H[13C]O3- 5.256e-005 4.809e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) + H[13C][18O]O2- 1.049e-007 9.595e-008 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-007 9.595e-008 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-007 9.595e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.094e-008 6.104e-008 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.588e-008 4.595e-008 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.126e-008 2.190e-008 -7.505 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.647e-010 3.653e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.092e-010 1.914e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.871e-010 1.311e-010 -9.728 -9.882 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.539 -137.539 0.001 (0) +[14C](4) 1.640e-016 + H[14C]O3- 1.325e-016 1.212e-016 -15.878 -15.917 -0.039 (0) + [14C]O2 2.757e-017 2.761e-017 -16.560 -16.559 0.001 (0) + CaH[14C]O3+ 2.797e-018 2.566e-018 -17.553 -17.591 -0.037 (0) + H[14C][18O]O2- 2.643e-019 2.418e-019 -18.578 -18.617 -0.039 (0) + H[14C]O[18O]O- 2.643e-019 2.418e-019 -18.578 -18.617 -0.039 (0) + H[14C]O2[18O]- 2.643e-019 2.418e-019 -18.578 -18.617 -0.039 (0) + Ca[14C]O3 1.534e-019 1.536e-019 -18.814 -18.814 0.001 (0) + [14C]O[18O] 1.146e-019 1.148e-019 -18.941 -18.940 0.001 (0) + [14C]O3-2 7.867e-020 5.511e-020 -19.104 -19.259 -0.155 (0) + CaH[14C]O2[18O]+ 5.581e-021 5.120e-021 -20.253 -20.291 -0.037 (0) + CaH[14C][18O]O2+ 5.581e-021 5.120e-021 -20.253 -20.291 -0.037 (0) + CaH[14C]O[18O]O+ 5.581e-021 5.120e-021 -20.253 -20.291 -0.037 (0) + Ca[14C]O2[18O] 9.179e-022 9.194e-022 -21.037 -21.036 0.001 (0) + H[14C]O[18O]2- 5.274e-022 4.825e-022 -21.278 -21.317 -0.039 (0) + H[14C][18O]2O- 5.274e-022 4.825e-022 -21.278 -21.317 -0.039 (0) + H[14C][18O]O[18O]- 5.274e-022 4.825e-022 -21.278 -21.317 -0.039 (0) + [14C]O2[18O]-2 4.709e-022 3.299e-022 -21.327 -21.482 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 1.604e-016 + O[18O] 1.601e-016 1.604e-016 -15.796 -15.795 0.001 (0) + [18O]2 1.597e-019 1.600e-019 -18.797 -18.796 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.08 -125.94 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.46 -21.96 -1.50 [14C][18O]2 + [14C]H4(g) -134.68 -137.54 -2.86 [14C]H4 + [14C]O2(g) -15.09 -16.56 -1.47 [14C]O2 + [14C]O[18O](g) -17.47 -19.26 -1.79 [14C]O[18O] + [18O]2(g) -16.51 -18.80 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.62 -13.46 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.77 -8.06 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.56 -5.36 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.45 -10.76 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.12 -123.98 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.34 -39.49 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.50 -13.40 -2.89 O2 + O[18O](g) -13.20 -16.10 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 52. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 51. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 2.2500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 1.28e-017 1.28e-017 2.56e-014 + Ca[14C]O2[18O](s) 7.88e-020 7.88e-020 1.58e-016 + Ca[14C]O[18O]2(s) 1.62e-022 1.62e-022 3.24e-019 + Ca[14C][18O]3(s) 1.11e-025 1.10e-025 2.21e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.99 permil + R(13C) 1.11595e-002 -1.8535 permil + R(14C) 2.58705e-014 2.2001 pmc + R(18O) H2O(l) 1.99519e-003 -4.9915 permil + R(18O) OH- 1.92122e-003 -41.879 permil + R(18O) H3O+ 2.04133e-003 18.016 permil + R(18O) O2(aq) 1.99519e-003 -4.9915 permil + R(13C) CO2(aq) 1.10796e-002 -8.9968 permil + R(14C) CO2(aq) 2.55013e-014 2.1687 pmc + R(18O) CO2(aq) 2.07916e-003 36.882 permil + R(18O) HCO3- 1.99519e-003 -4.9915 permil + R(13C) HCO3- 1.11760e-002 -0.37517 permil + R(14C) HCO3- 2.59469e-014 2.2066 pmc + R(18O) CO3-2 1.99519e-003 -4.9915 permil + R(13C) CO3-2 1.11600e-002 -1.8097 permil + R(14C) CO3-2 2.58725e-014 2.2003 pmc + R(18O) Calcite 2.05263e-003 23.655 permil + R(13C) Calcite 1.11981e-002 1.6047 permil + R(14C) Calcite 2.60498e-014 2.2153 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2421e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 4.4409e-013 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7585e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.517e-005 6.498e-005 + [14C] 1.511e-016 1.506e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.162 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -3.112e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 29 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.811 -123.811 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.094e-008 6.104e-008 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 7.078e-040 + H2 3.539e-040 3.545e-040 -39.451 -39.450 0.001 (0) +O(0) 6.623e-014 + O2 3.298e-014 3.304e-014 -13.482 -13.481 0.001 (0) + O[18O] 1.316e-016 1.318e-016 -15.881 -15.880 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.767 -125.766 0.001 (0) +[13C](4) 6.517e-005 + H[13C]O3- 5.257e-005 4.809e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) + H[13C]O[18O]O- 1.049e-007 9.595e-008 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-007 9.595e-008 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-007 9.595e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.094e-008 6.104e-008 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.588e-008 4.595e-008 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.126e-008 2.190e-008 -7.505 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-010 1.914e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-010 1.914e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-010 1.914e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.871e-010 1.311e-010 -9.728 -9.882 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.405 -137.404 0.001 (0) +[14C](4) 1.511e-016 + H[14C]O3- 1.220e-016 1.117e-016 -15.913 -15.952 -0.039 (0) + [14C]O2 2.539e-017 2.544e-017 -16.595 -16.595 0.001 (0) + CaH[14C]O3+ 2.577e-018 2.364e-018 -17.589 -17.626 -0.037 (0) + H[14C][18O]O2- 2.435e-019 2.228e-019 -18.614 -18.652 -0.039 (0) + H[14C]O[18O]O- 2.435e-019 2.228e-019 -18.614 -18.652 -0.039 (0) + H[14C]O2[18O]- 2.435e-019 2.228e-019 -18.614 -18.652 -0.039 (0) + Ca[14C]O3 1.413e-019 1.415e-019 -18.850 -18.849 0.001 (0) + [14C]O[18O] 1.056e-019 1.058e-019 -18.976 -18.976 0.001 (0) + [14C]O3-2 7.247e-020 5.077e-020 -19.140 -19.294 -0.155 (0) + CaH[14C]O2[18O]+ 5.142e-021 4.717e-021 -20.289 -20.326 -0.037 (0) + CaH[14C][18O]O2+ 5.142e-021 4.717e-021 -20.289 -20.326 -0.037 (0) + CaH[14C]O[18O]O+ 5.142e-021 4.717e-021 -20.289 -20.326 -0.037 (0) + Ca[14C]O2[18O] 8.456e-022 8.470e-022 -21.073 -21.072 0.001 (0) + H[14C][18O]2O- 4.858e-022 4.445e-022 -21.314 -21.352 -0.039 (0) + H[14C][18O]O[18O]- 4.858e-022 4.445e-022 -21.314 -21.352 -0.039 (0) + H[14C]O[18O]2- 4.858e-022 4.445e-022 -21.314 -21.352 -0.039 (0) + [14C]O2[18O]-2 4.338e-022 3.039e-022 -21.363 -21.517 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 1.319e-016 + O[18O] 1.316e-016 1.318e-016 -15.881 -15.880 0.001 (0) + [18O]2 1.313e-019 1.315e-019 -18.882 -18.881 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.91 -125.77 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.49 -21.99 -1.50 [14C][18O]2 + [14C]H4(g) -134.54 -137.40 -2.86 [14C]H4 + [14C]O2(g) -15.13 -16.59 -1.47 [14C]O2 + [14C]O[18O](g) -17.51 -19.29 -1.79 [14C]O[18O] + [18O]2(g) -16.59 -18.88 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.65 -13.50 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.80 -8.10 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.59 -5.40 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.49 -10.80 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.95 -123.81 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.30 -39.45 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.59 -13.48 -2.89 O2 + O[18O](g) -13.29 -16.18 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 53. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 52. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 2.3000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 1.18e-017 1.18e-017 2.36e-014 + Ca[14C]O2[18O](s) 7.26e-020 7.26e-020 1.45e-016 + Ca[14C]O[18O]2(s) 1.49e-022 1.49e-022 2.98e-019 + Ca[14C][18O]3(s) 1.02e-025 1.01e-025 2.04e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9898 permil + R(13C) 1.11599e-002 -1.8169 permil + R(14C) 2.38327e-014 2.0268 pmc + R(18O) H2O(l) 1.99519e-003 -4.9914 permil + R(18O) OH- 1.92122e-003 -41.879 permil + R(18O) H3O+ 2.04133e-003 18.017 permil + R(18O) O2(aq) 1.99519e-003 -4.9914 permil + R(13C) CO2(aq) 1.10800e-002 -8.9605 permil + R(14C) CO2(aq) 2.34925e-014 1.9979 pmc + R(18O) CO2(aq) 2.07916e-003 36.883 permil + R(18O) HCO3- 1.99519e-003 -4.9914 permil + R(13C) HCO3- 1.11764e-002 -0.33856 permil + R(14C) HCO3- 2.39030e-014 2.0328 pmc + R(18O) CO3-2 1.99519e-003 -4.9914 permil + R(13C) CO3-2 1.11604e-002 -1.7732 permil + R(14C) CO3-2 2.38345e-014 2.0269 pmc + R(18O) Calcite 2.05263e-003 23.655 permil + R(13C) Calcite 1.11986e-002 1.6414 permil + R(14C) Calcite 2.39978e-014 2.0408 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2652e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.9976e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5715e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.517e-005 6.498e-005 + [14C] 1.392e-016 1.388e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.159 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -3.111e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 39 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.785 -123.784 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.094e-008 6.104e-008 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 7.186e-040 + H2 3.593e-040 3.599e-040 -39.445 -39.444 0.001 (0) +O(0) 6.426e-014 + O2 3.200e-014 3.206e-014 -13.495 -13.494 0.001 (0) + O[18O] 1.277e-016 1.279e-016 -15.894 -15.893 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.741 -125.740 0.001 (0) +[13C](4) 6.517e-005 + H[13C]O3- 5.257e-005 4.809e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-007 9.595e-008 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-007 9.595e-008 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-007 9.595e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.094e-008 6.104e-008 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.588e-008 4.596e-008 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.126e-008 2.190e-008 -7.505 -7.660 -0.155 (0) + CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-010 1.914e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-010 1.914e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-010 1.914e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.871e-010 1.311e-010 -9.728 -9.882 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.414 -137.413 0.001 (0) +[14C](4) 1.392e-016 + H[14C]O3- 1.124e-016 1.029e-016 -15.949 -15.988 -0.039 (0) + [14C]O2 2.339e-017 2.343e-017 -16.631 -16.630 0.001 (0) + CaH[14C]O3+ 2.374e-018 2.178e-018 -17.625 -17.662 -0.037 (0) + H[14C][18O]O2- 2.243e-019 2.052e-019 -18.649 -18.688 -0.039 (0) + H[14C]O[18O]O- 2.243e-019 2.052e-019 -18.649 -18.688 -0.039 (0) + H[14C]O2[18O]- 2.243e-019 2.052e-019 -18.649 -18.688 -0.039 (0) + Ca[14C]O3 1.301e-019 1.304e-019 -18.886 -18.885 0.001 (0) + [14C]O[18O] 9.728e-020 9.744e-020 -19.012 -19.011 0.001 (0) + [14C]O3-2 6.676e-020 4.677e-020 -19.175 -19.330 -0.155 (0) + CaH[14C]O2[18O]+ 4.737e-021 4.345e-021 -20.325 -20.362 -0.037 (0) + CaH[14C][18O]O2+ 4.737e-021 4.345e-021 -20.325 -20.362 -0.037 (0) + CaH[14C]O[18O]O+ 4.737e-021 4.345e-021 -20.325 -20.362 -0.037 (0) + Ca[14C]O2[18O] 7.790e-022 7.803e-022 -21.108 -21.108 0.001 (0) + H[14C][18O]O[18O]- 4.475e-022 4.094e-022 -21.349 -21.388 -0.039 (0) + H[14C]O[18O]2- 4.475e-022 4.094e-022 -21.349 -21.388 -0.039 (0) + H[14C][18O]2O- 4.475e-022 4.094e-022 -21.349 -21.388 -0.039 (0) + [14C]O2[18O]-2 3.996e-022 2.800e-022 -21.398 -21.553 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 1.280e-016 + O[18O] 1.277e-016 1.279e-016 -15.894 -15.893 0.001 (0) + [18O]2 1.274e-019 1.276e-019 -18.895 -18.894 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.88 -125.74 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.53 -22.03 -1.50 [14C][18O]2 + [14C]H4(g) -134.55 -137.41 -2.86 [14C]H4 + [14C]O2(g) -15.16 -16.63 -1.47 [14C]O2 + [14C]O[18O](g) -17.54 -19.33 -1.79 [14C]O[18O] + [18O]2(g) -16.60 -18.89 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.69 -13.54 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.84 -8.14 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.63 -5.44 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.53 -10.84 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.92 -123.78 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.29 -39.44 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.60 -13.49 -2.89 O2 + O[18O](g) -13.30 -16.19 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 54. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 53. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 2.3500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 1.09e-017 1.09e-017 2.17e-014 + Ca[14C]O2[18O](s) 6.69e-020 6.69e-020 1.34e-016 + Ca[14C]O[18O]2(s) 1.37e-022 1.37e-022 2.75e-019 + Ca[14C][18O]3(s) 9.40e-026 9.30e-026 1.88e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9897 permil + R(13C) 1.11603e-002 -1.7832 permil + R(14C) 2.19553e-014 1.8671 pmc + R(18O) H2O(l) 1.99519e-003 -4.9912 permil + R(18O) OH- 1.92123e-003 -41.879 permil + R(18O) H3O+ 2.04133e-003 18.017 permil + R(18O) O2(aq) 1.99519e-003 -4.9912 permil + R(13C) CO2(aq) 1.10804e-002 -8.927 permil + R(14C) CO2(aq) 2.16420e-014 1.8405 pmc + R(18O) CO2(aq) 2.07916e-003 36.883 permil + R(18O) HCO3- 1.99519e-003 -4.9912 permil + R(13C) HCO3- 1.11768e-002 -0.30483 permil + R(14C) HCO3- 2.20202e-014 1.8726 pmc + R(18O) CO3-2 1.99519e-003 -4.9912 permil + R(13C) CO3-2 1.11608e-002 -1.7395 permil + R(14C) CO3-2 2.19570e-014 1.8673 pmc + R(18O) Calcite 2.05263e-003 23.655 permil + R(13C) Calcite 1.11989e-002 1.6752 permil + R(14C) Calcite 2.21075e-014 1.8801 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2586e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7326e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.517e-005 6.498e-005 + [14C] 1.282e-016 1.278e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.154 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -3.102e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 25 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.740 -123.740 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.094e-008 6.104e-008 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 7.373e-040 + H2 3.686e-040 3.693e-040 -39.433 -39.433 0.001 (0) +O(0) 6.104e-014 + O2 3.040e-014 3.045e-014 -13.517 -13.516 0.001 (0) + O[18O] 1.213e-016 1.215e-016 -15.916 -15.915 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.696 -125.695 0.001 (0) +[13C](4) 6.517e-005 + H[13C]O3- 5.257e-005 4.809e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) + H[13C][18O]O2- 1.049e-007 9.596e-008 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-007 9.596e-008 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-007 9.596e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.094e-008 6.104e-008 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.588e-008 4.596e-008 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.126e-008 2.190e-008 -7.505 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.871e-010 1.311e-010 -9.728 -9.882 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.405 -137.404 0.001 (0) +[14C](4) 1.282e-016 + H[14C]O3- 1.036e-016 9.475e-017 -15.985 -16.023 -0.039 (0) + [14C]O2 2.155e-017 2.159e-017 -16.667 -16.666 0.001 (0) + CaH[14C]O3+ 2.187e-018 2.006e-018 -17.660 -17.698 -0.037 (0) + H[14C][18O]O2- 2.066e-019 1.891e-019 -18.685 -18.723 -0.039 (0) + H[14C]O[18O]O- 2.066e-019 1.891e-019 -18.685 -18.723 -0.039 (0) + H[14C]O2[18O]- 2.066e-019 1.891e-019 -18.685 -18.723 -0.039 (0) + Ca[14C]O3 1.199e-019 1.201e-019 -18.921 -18.920 0.001 (0) + [14C]O[18O] 8.962e-020 8.976e-020 -19.048 -19.047 0.001 (0) + [14C]O3-2 6.150e-020 4.309e-020 -19.211 -19.366 -0.155 (0) + CaH[14C]O2[18O]+ 4.364e-021 4.003e-021 -20.360 -20.398 -0.037 (0) + CaH[14C][18O]O2+ 4.364e-021 4.003e-021 -20.360 -20.398 -0.037 (0) + CaH[14C]O[18O]O+ 4.364e-021 4.003e-021 -20.360 -20.398 -0.037 (0) + Ca[14C]O2[18O] 7.176e-022 7.188e-022 -21.144 -21.143 0.001 (0) + H[14C]O[18O]2- 4.123e-022 3.772e-022 -21.385 -21.423 -0.039 (0) + H[14C][18O]2O- 4.123e-022 3.772e-022 -21.385 -21.423 -0.039 (0) + H[14C][18O]O[18O]- 4.123e-022 3.772e-022 -21.385 -21.423 -0.039 (0) + [14C]O2[18O]-2 3.681e-022 2.579e-022 -21.434 -21.589 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 1.216e-016 + O[18O] 1.213e-016 1.215e-016 -15.916 -15.915 0.001 (0) + [18O]2 1.210e-019 1.212e-019 -18.917 -18.916 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.84 -125.70 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.56 -22.07 -1.50 [14C][18O]2 + [14C]H4(g) -134.54 -137.40 -2.86 [14C]H4 + [14C]O2(g) -15.20 -16.67 -1.47 [14C]O2 + [14C]O[18O](g) -17.58 -19.37 -1.79 [14C]O[18O] + [18O]2(g) -16.63 -18.92 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.73 -13.57 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.87 -8.17 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.66 -5.47 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.56 -10.87 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.88 -123.74 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.28 -39.43 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.62 -13.52 -2.89 O2 + O[18O](g) -13.32 -16.22 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 55. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 54. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 2.4000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 1.00e-017 1.00e-017 2.00e-014 + Ca[14C]O2[18O](s) 6.16e-020 6.16e-020 1.23e-016 + Ca[14C]O[18O]2(s) 1.27e-022 1.27e-022 2.53e-019 + Ca[14C][18O]3(s) 8.66e-026 8.56e-026 1.73e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9896 permil + R(13C) 1.11606e-002 -1.7522 permil + R(14C) 2.02258e-014 1.72 pmc + R(18O) H2O(l) 1.99519e-003 -4.9911 permil + R(18O) OH- 1.92123e-003 -41.878 permil + R(18O) H3O+ 2.04133e-003 18.017 permil + R(18O) O2(aq) 1.99519e-003 -4.9911 permil + R(13C) CO2(aq) 1.10807e-002 -8.8962 permil + R(14C) CO2(aq) 1.99372e-014 1.6955 pmc + R(18O) CO2(aq) 2.07916e-003 36.883 permil + R(18O) HCO3- 1.99519e-003 -4.9911 permil + R(13C) HCO3- 1.11771e-002 -0.27374 permil + R(14C) HCO3- 2.02856e-014 1.7251 pmc + R(18O) CO3-2 1.99519e-003 -4.9911 permil + R(13C) CO3-2 1.11611e-002 -1.7084 permil + R(14C) CO3-2 2.02274e-014 1.7202 pmc + R(18O) Calcite 2.05263e-003 23.655 permil + R(13C) Calcite 1.11993e-002 1.7064 permil + R(14C) Calcite 2.03660e-014 1.732 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2555e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.774e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7719e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.518e-005 6.499e-005 + [14C] 1.181e-016 1.178e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.139 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -3.098e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 20 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.623 -123.623 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 7.888e-040 + H2 3.944e-040 3.950e-040 -39.404 -39.403 0.001 (0) +O(0) 5.333e-014 + O2 2.656e-014 2.660e-014 -13.576 -13.575 0.001 (0) + O[18O] 1.060e-016 1.062e-016 -15.975 -15.974 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.579 -125.578 0.001 (0) +[13C](4) 6.518e-005 + H[13C]O3- 5.257e-005 4.810e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) + H[13C]O[18O]O- 1.049e-007 9.596e-008 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-007 9.596e-008 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-007 9.596e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.588e-008 4.596e-008 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.126e-008 2.190e-008 -7.505 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.871e-010 1.311e-010 -9.728 -9.882 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.324 -137.323 0.001 (0) +[14C](4) 1.181e-016 + H[14C]O3- 9.541e-017 8.729e-017 -16.020 -16.059 -0.039 (0) + [14C]O2 1.985e-017 1.989e-017 -16.702 -16.701 0.001 (0) + CaH[14C]O3+ 2.015e-018 1.848e-018 -17.696 -17.733 -0.037 (0) + H[14C][18O]O2- 1.904e-019 1.742e-019 -18.720 -18.759 -0.039 (0) + H[14C]O[18O]O- 1.904e-019 1.742e-019 -18.720 -18.759 -0.039 (0) + H[14C]O2[18O]- 1.904e-019 1.742e-019 -18.720 -18.759 -0.039 (0) + Ca[14C]O3 1.105e-019 1.106e-019 -18.957 -18.956 0.001 (0) + [14C]O[18O] 8.256e-020 8.269e-020 -19.083 -19.083 0.001 (0) + [14C]O3-2 5.666e-020 3.969e-020 -19.247 -19.401 -0.155 (0) + CaH[14C]O2[18O]+ 4.020e-021 3.688e-021 -20.396 -20.433 -0.037 (0) + CaH[14C][18O]O2+ 4.020e-021 3.688e-021 -20.396 -20.433 -0.037 (0) + CaH[14C]O[18O]O+ 4.020e-021 3.688e-021 -20.396 -20.433 -0.037 (0) + Ca[14C]O2[18O] 6.611e-022 6.622e-022 -21.180 -21.179 0.001 (0) + H[14C][18O]2O- 3.798e-022 3.475e-022 -21.420 -21.459 -0.039 (0) + H[14C][18O]O[18O]- 3.798e-022 3.475e-022 -21.420 -21.459 -0.039 (0) + H[14C]O[18O]2- 3.798e-022 3.475e-022 -21.420 -21.459 -0.039 (0) + [14C]O2[18O]-2 3.391e-022 2.376e-022 -21.470 -21.624 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 1.062e-016 + O[18O] 1.060e-016 1.062e-016 -15.975 -15.974 0.001 (0) + [18O]2 1.057e-019 1.059e-019 -18.976 -18.975 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.72 -125.58 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.60 -22.10 -1.50 [14C][18O]2 + [14C]H4(g) -134.46 -137.32 -2.86 [14C]H4 + [14C]O2(g) -15.23 -16.70 -1.47 [14C]O2 + [14C]O[18O](g) -17.61 -19.40 -1.79 [14C]O[18O] + [18O]2(g) -16.68 -18.98 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.76 -13.61 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.91 -8.21 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.70 -5.51 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.60 -10.91 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.76 -123.62 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.25 -39.40 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.68 -13.58 -2.89 O2 + O[18O](g) -13.38 -16.28 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 56. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 55. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 2.4500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 9.22e-018 9.22e-018 1.84e-014 + Ca[14C]O2[18O](s) 5.68e-020 5.68e-020 1.14e-016 + Ca[14C]O[18O]2(s) 1.17e-022 1.17e-022 2.33e-019 + Ca[14C][18O]3(s) 7.97e-026 7.87e-026 1.59e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9894 permil + R(13C) 1.11609e-002 -1.7236 permil + R(14C) 1.86326e-014 1.5846 pmc + R(18O) H2O(l) 1.99519e-003 -4.9909 permil + R(18O) OH- 1.92123e-003 -41.878 permil + R(18O) H3O+ 2.04133e-003 18.017 permil + R(18O) O2(aq) 1.99519e-003 -4.9909 permil + R(13C) CO2(aq) 1.10811e-002 -8.8678 permil + R(14C) CO2(aq) 1.83667e-014 1.5619 pmc + R(18O) CO2(aq) 2.07916e-003 36.883 permil + R(18O) HCO3- 1.99519e-003 -4.9909 permil + R(13C) HCO3- 1.11775e-002 -0.2451 permil + R(14C) HCO3- 1.86876e-014 1.5892 pmc + R(18O) CO3-2 1.99519e-003 -4.9909 permil + R(13C) CO3-2 1.11614e-002 -1.6798 permil + R(14C) CO3-2 1.86341e-014 1.5847 pmc + R(18O) Calcite 2.05263e-003 23.655 permil + R(13C) Calcite 1.11996e-002 1.7351 permil + R(14C) Calcite 1.87617e-014 1.5955 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2516e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.4401e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6463e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.518e-005 6.499e-005 + [14C] 1.088e-016 1.085e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.139 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.542e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 27 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.624 -123.623 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 7.884e-040 + H2 3.942e-040 3.949e-040 -39.404 -39.404 0.001 (0) +O(0) 5.338e-014 + O2 2.659e-014 2.663e-014 -13.575 -13.575 0.001 (0) + O[18O] 1.061e-016 1.063e-016 -15.974 -15.974 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.579 -125.579 0.001 (0) +[13C](4) 6.518e-005 + H[13C]O3- 5.257e-005 4.810e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-007 9.596e-008 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-007 9.596e-008 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-007 9.596e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.588e-008 4.596e-008 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.126e-008 2.190e-008 -7.505 -7.660 -0.155 (0) + CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.871e-010 1.311e-010 -9.728 -9.882 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.360 -137.359 0.001 (0) +[14C](4) 1.088e-016 + H[14C]O3- 8.790e-017 8.041e-017 -16.056 -16.095 -0.039 (0) + [14C]O2 1.829e-017 1.832e-017 -16.738 -16.737 0.001 (0) + CaH[14C]O3+ 1.856e-018 1.703e-018 -17.731 -17.769 -0.037 (0) + H[14C][18O]O2- 1.754e-019 1.604e-019 -18.756 -18.795 -0.039 (0) + H[14C]O[18O]O- 1.754e-019 1.604e-019 -18.756 -18.795 -0.039 (0) + H[14C]O2[18O]- 1.754e-019 1.604e-019 -18.756 -18.795 -0.039 (0) + Ca[14C]O3 1.018e-019 1.019e-019 -18.992 -18.992 0.001 (0) + [14C]O[18O] 7.605e-020 7.618e-020 -19.119 -19.118 0.001 (0) + [14C]O3-2 5.220e-020 3.657e-020 -19.282 -19.437 -0.155 (0) + CaH[14C]O2[18O]+ 3.703e-021 3.397e-021 -20.431 -20.469 -0.037 (0) + CaH[14C][18O]O2+ 3.703e-021 3.397e-021 -20.431 -20.469 -0.037 (0) + CaH[14C]O[18O]O+ 3.703e-021 3.397e-021 -20.431 -20.469 -0.037 (0) + Ca[14C]O2[18O] 6.090e-022 6.100e-022 -21.215 -21.215 0.001 (0) + H[14C][18O]O[18O]- 3.499e-022 3.201e-022 -21.456 -21.495 -0.039 (0) + H[14C]O[18O]2- 3.499e-022 3.201e-022 -21.456 -21.495 -0.039 (0) + H[14C][18O]2O- 3.499e-022 3.201e-022 -21.456 -21.495 -0.039 (0) + [14C]O2[18O]-2 3.124e-022 2.189e-022 -21.505 -21.660 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 1.063e-016 + O[18O] 1.061e-016 1.063e-016 -15.974 -15.974 0.001 (0) + [18O]2 1.058e-019 1.060e-019 -18.975 -18.975 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.72 -125.58 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.63 -22.14 -1.50 [14C][18O]2 + [14C]H4(g) -134.50 -137.36 -2.86 [14C]H4 + [14C]O2(g) -15.27 -16.74 -1.47 [14C]O2 + [14C]O[18O](g) -17.65 -19.44 -1.79 [14C]O[18O] + [18O]2(g) -16.68 -18.97 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.80 -13.64 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.94 -8.24 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.73 -5.54 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.63 -10.94 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.76 -123.62 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.25 -39.40 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.68 -13.57 -2.89 O2 + O[18O](g) -13.38 -16.27 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 57. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 56. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 2.5000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 8.49e-018 8.49e-018 1.70e-014 + Ca[14C]O2[18O](s) 5.23e-020 5.23e-020 1.05e-016 + Ca[14C]O[18O]2(s) 1.07e-022 1.07e-022 2.15e-019 + Ca[14C][18O]3(s) 7.35e-026 7.25e-026 1.47e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9893 permil + R(13C) 1.11612e-002 -1.6972 permil + R(14C) 1.71649e-014 1.4597 pmc + R(18O) H2O(l) 1.99519e-003 -4.9908 permil + R(18O) OH- 1.92123e-003 -41.878 permil + R(18O) H3O+ 2.04133e-003 18.017 permil + R(18O) O2(aq) 1.99519e-003 -4.9908 permil + R(13C) CO2(aq) 1.10813e-002 -8.8417 permil + R(14C) CO2(aq) 1.69199e-014 1.4389 pmc + R(18O) CO2(aq) 2.07916e-003 36.883 permil + R(18O) HCO3- 1.99519e-003 -4.9908 permil + R(13C) HCO3- 1.11778e-002 -0.2187 permil + R(14C) HCO3- 1.72156e-014 1.4641 pmc + R(18O) CO3-2 1.99519e-003 -4.9908 permil + R(13C) CO3-2 1.11617e-002 -1.6535 permil + R(14C) CO3-2 1.71662e-014 1.4599 pmc + R(18O) Calcite 2.05263e-003 23.656 permil + R(13C) Calcite 1.11999e-002 1.7615 permil + R(14C) Calcite 1.72838e-014 1.4699 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2558e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.6621e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5835e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.518e-005 6.499e-005 + [14C] 1.002e-016 9.995e-017 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.088 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.542e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 32 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.217 -123.217 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 9.964e-040 + H2 4.982e-040 4.990e-040 -39.303 -39.302 0.001 (0) +O(0) 3.342e-014 + O2 1.665e-014 1.667e-014 -13.779 -13.778 0.001 (0) + O[18O] 6.642e-017 6.653e-017 -16.178 -16.177 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.173 -125.172 0.001 (0) +[13C](4) 6.518e-005 + H[13C]O3- 5.257e-005 4.810e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) + H[13C][18O]O2- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.589e-008 4.596e-008 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-008 2.190e-008 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.871e-010 1.311e-010 -9.728 -9.882 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.989 -136.988 0.001 (0) +[14C](4) 1.002e-016 + H[14C]O3- 8.097e-017 7.408e-017 -16.092 -16.130 -0.039 (0) + [14C]O2 1.685e-017 1.688e-017 -16.773 -16.773 0.001 (0) + CaH[14C]O3+ 1.710e-018 1.569e-018 -17.767 -17.805 -0.037 (0) + H[14C][18O]O2- 1.616e-019 1.478e-019 -18.792 -18.830 -0.039 (0) + H[14C]O[18O]O- 1.616e-019 1.478e-019 -18.792 -18.830 -0.039 (0) + H[14C]O2[18O]- 1.616e-019 1.478e-019 -18.792 -18.830 -0.039 (0) + Ca[14C]O3 9.374e-020 9.389e-020 -19.028 -19.027 0.001 (0) + [14C]O[18O] 7.006e-020 7.018e-020 -19.155 -19.154 0.001 (0) + [14C]O3-2 4.808e-020 3.369e-020 -19.318 -19.473 -0.155 (0) + CaH[14C]O2[18O]+ 3.412e-021 3.129e-021 -20.467 -20.505 -0.037 (0) + CaH[14C][18O]O2+ 3.412e-021 3.129e-021 -20.467 -20.505 -0.037 (0) + CaH[14C]O[18O]O+ 3.412e-021 3.129e-021 -20.467 -20.505 -0.037 (0) + Ca[14C]O2[18O] 5.611e-022 5.620e-022 -21.251 -21.250 0.001 (0) + H[14C]O[18O]2- 3.223e-022 2.949e-022 -21.492 -21.530 -0.039 (0) + H[14C][18O]2O- 3.223e-022 2.949e-022 -21.492 -21.530 -0.039 (0) + H[14C][18O]O[18O]- 3.223e-022 2.949e-022 -21.492 -21.530 -0.039 (0) + [14C]O2[18O]-2 2.878e-022 2.016e-022 -21.541 -21.695 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 6.656e-017 + O[18O] 6.642e-017 6.653e-017 -16.178 -16.177 0.001 (0) + [18O]2 6.626e-020 6.637e-020 -19.179 -19.178 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.31 -125.17 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.67 -22.17 -1.50 [14C][18O]2 + [14C]H4(g) -134.13 -136.99 -2.86 [14C]H4 + [14C]O2(g) -15.30 -16.77 -1.47 [14C]O2 + [14C]O[18O](g) -17.69 -19.47 -1.79 [14C]O[18O] + [18O]2(g) -16.89 -19.18 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.83 -13.68 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.98 -8.28 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.77 -5.58 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.67 -10.98 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.36 -123.22 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.15 -39.30 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.89 -13.78 -2.89 O2 + O[18O](g) -13.59 -16.48 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 58. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 57. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 2.5500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 7.82e-018 7.82e-018 1.56e-014 + Ca[14C]O2[18O](s) 4.82e-020 4.82e-020 9.64e-017 + Ca[14C]O[18O]2(s) 9.89e-023 9.89e-023 1.98e-019 + Ca[14C][18O]3(s) 6.77e-026 6.67e-026 1.35e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9891 permil + R(13C) 1.11615e-002 -1.6729 permil + R(14C) 1.58128e-014 1.3448 pmc + R(18O) H2O(l) 1.99519e-003 -4.9907 permil + R(18O) OH- 1.92123e-003 -41.878 permil + R(18O) H3O+ 2.04133e-003 18.017 permil + R(18O) O2(aq) 1.99519e-003 -4.9907 permil + R(13C) CO2(aq) 1.10816e-002 -8.8175 permil + R(14C) CO2(aq) 1.55871e-014 1.3256 pmc + R(18O) CO2(aq) 2.07916e-003 36.883 permil + R(18O) HCO3- 1.99519e-003 -4.9907 permil + R(13C) HCO3- 1.11780e-002 -0.19438 permil + R(14C) HCO3- 1.58595e-014 1.3487 pmc + R(18O) CO3-2 1.99519e-003 -4.9907 permil + R(13C) CO3-2 1.11620e-002 -1.6292 permil + R(14C) CO3-2 1.58140e-014 1.3449 pmc + R(18O) Calcite 2.05263e-003 23.656 permil + R(13C) Calcite 1.12002e-002 1.7859 permil + R(14C) Calcite 1.59224e-014 1.3541 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2575e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.2196e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.8472e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.518e-005 6.499e-005 + [14C] 9.234e-017 9.207e-017 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.089 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.537e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 27 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.222 -123.222 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 9.934e-040 + H2 4.967e-040 4.975e-040 -39.304 -39.303 0.001 (0) +O(0) 3.362e-014 + O2 1.674e-014 1.677e-014 -13.776 -13.775 0.001 (0) + O[18O] 6.682e-017 6.693e-017 -16.175 -16.174 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.178 -125.177 0.001 (0) +[13C](4) 6.518e-005 + H[13C]O3- 5.258e-005 4.810e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.103e-005 1.105e-005 -4.957 -4.957 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) + H[13C]O[18O]O- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.589e-008 4.596e-008 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-008 2.190e-008 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.871e-010 1.311e-010 -9.728 -9.882 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.030 -137.029 0.001 (0) +[14C](4) 9.234e-017 + H[14C]O3- 7.459e-017 6.824e-017 -16.127 -16.166 -0.039 (0) + [14C]O2 1.552e-017 1.555e-017 -16.809 -16.808 0.001 (0) + CaH[14C]O3+ 1.575e-018 1.445e-018 -17.803 -17.840 -0.037 (0) + H[14C][18O]O2- 1.488e-019 1.362e-019 -18.827 -18.866 -0.039 (0) + H[14C]O[18O]O- 1.488e-019 1.362e-019 -18.827 -18.866 -0.039 (0) + H[14C]O2[18O]- 1.488e-019 1.362e-019 -18.827 -18.866 -0.039 (0) + Ca[14C]O3 8.635e-020 8.649e-020 -19.064 -19.063 0.001 (0) + [14C]O[18O] 6.454e-020 6.465e-020 -19.190 -19.189 0.001 (0) + [14C]O3-2 4.430e-020 3.103e-020 -19.354 -19.508 -0.155 (0) + CaH[14C]O2[18O]+ 3.143e-021 2.883e-021 -20.503 -20.540 -0.037 (0) + CaH[14C][18O]O2+ 3.143e-021 2.883e-021 -20.503 -20.540 -0.037 (0) + CaH[14C]O[18O]O+ 3.143e-021 2.883e-021 -20.503 -20.540 -0.037 (0) + Ca[14C]O2[18O] 5.169e-022 5.177e-022 -21.287 -21.286 0.001 (0) + H[14C][18O]2O- 2.969e-022 2.717e-022 -21.527 -21.566 -0.039 (0) + H[14C][18O]O[18O]- 2.969e-022 2.717e-022 -21.527 -21.566 -0.039 (0) + H[14C]O[18O]2- 2.969e-022 2.717e-022 -21.527 -21.566 -0.039 (0) + [14C]O2[18O]-2 2.651e-022 1.857e-022 -21.577 -21.731 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 6.695e-017 + O[18O] 6.682e-017 6.693e-017 -16.175 -16.174 0.001 (0) + [18O]2 6.666e-020 6.677e-020 -19.176 -19.175 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.32 -125.18 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.70 -22.21 -1.50 [14C][18O]2 + [14C]H4(g) -134.17 -137.03 -2.86 [14C]H4 + [14C]O2(g) -15.34 -16.81 -1.47 [14C]O2 + [14C]O[18O](g) -17.72 -19.51 -1.79 [14C]O[18O] + [18O]2(g) -16.89 -19.18 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.87 -13.71 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.02 -8.31 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.81 -5.61 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.70 -11.01 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.36 -123.22 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.15 -39.30 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.88 -13.78 -2.89 O2 + O[18O](g) -13.58 -16.48 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 59. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 58. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 2.6000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 7.21e-018 7.21e-018 1.44e-014 + Ca[14C]O2[18O](s) 4.44e-020 4.44e-020 8.88e-017 + Ca[14C]O[18O]2(s) 9.11e-023 9.11e-023 1.82e-019 + Ca[14C][18O]3(s) 6.23e-026 6.13e-026 1.25e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.989 permil + R(13C) 1.11617e-002 -1.6506 permil + R(14C) 1.45672e-014 1.2388 pmc + R(18O) H2O(l) 1.99519e-003 -4.9905 permil + R(18O) OH- 1.92123e-003 -41.878 permil + R(18O) H3O+ 2.04133e-003 18.017 permil + R(13C) CO2(aq) 1.10819e-002 -8.7953 permil + R(14C) CO2(aq) 1.43593e-014 1.2211 pmc + R(18O) CO2(aq) 2.07916e-003 36.883 permil + R(18O) HCO3- 1.99519e-003 -4.9905 permil + R(13C) HCO3- 1.11783e-002 -0.17197 permil + R(14C) HCO3- 1.46102e-014 1.2425 pmc + R(18O) CO3-2 1.99519e-003 -4.9905 permil + R(13C) CO3-2 1.11622e-002 -1.6068 permil + R(14C) CO3-2 1.45683e-014 1.2389 pmc + R(13C) CH4(aq) 1.10819e-002 -8.7953 permil + R(14C) CH4(aq) 1.43593e-014 1.2211 pmc + R(18O) Calcite 2.05263e-003 23.656 permil + R(13C) Calcite 1.12004e-002 1.8083 permil + R(14C) Calcite 1.46681e-014 1.2474 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.9976e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6003e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.1324e-011 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -8.9928e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.518e-005 6.499e-005 + [14C] 8.507e-017 8.482e-017 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.600 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.535e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 56 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 1.960e-022 + CH4 1.960e-022 1.963e-022 -21.708 -21.707 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 2.376e-014 + H2 1.188e-014 1.190e-014 -13.925 -13.925 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -64.533 -64.533 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -66.932 -66.932 0.001 (0) +[13C](-4) 2.172e-024 + [13C]H4 2.172e-024 2.175e-024 -23.663 -23.663 0.001 (0) +[13C](4) 6.518e-005 + H[13C]O3- 5.258e-005 4.810e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-005 1.105e-005 -4.957 -4.957 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.589e-008 4.596e-008 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-008 2.190e-008 -7.505 -7.659 -0.155 (0) + CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) +[14C](-4) 2.814e-036 + [14C]H4 2.814e-036 2.818e-036 -35.551 -35.550 0.001 (0) +[14C](4) 8.507e-017 + H[14C]O3- 6.872e-017 6.287e-017 -16.163 -16.202 -0.039 (0) + [14C]O2 1.430e-017 1.432e-017 -16.845 -16.844 0.001 (0) + CaH[14C]O3+ 1.451e-018 1.331e-018 -17.838 -17.876 -0.037 (0) + H[14C][18O]O2- 1.371e-019 1.254e-019 -18.863 -18.902 -0.039 (0) + H[14C]O[18O]O- 1.371e-019 1.254e-019 -18.863 -18.902 -0.039 (0) + H[14C]O2[18O]- 1.371e-019 1.254e-019 -18.863 -18.902 -0.039 (0) + Ca[14C]O3 7.955e-020 7.968e-020 -19.099 -19.099 0.001 (0) + [14C]O[18O] 5.946e-020 5.956e-020 -19.226 -19.225 0.001 (0) + [14C]O3-2 4.081e-020 2.859e-020 -19.389 -19.544 -0.155 (0) + CaH[14C]O2[18O]+ 2.895e-021 2.656e-021 -20.538 -20.576 -0.037 (0) + CaH[14C][18O]O2+ 2.895e-021 2.656e-021 -20.538 -20.576 -0.037 (0) + CaH[14C]O[18O]O+ 2.895e-021 2.656e-021 -20.538 -20.576 -0.037 (0) + Ca[14C]O2[18O] 4.762e-022 4.769e-022 -21.322 -21.322 0.001 (0) + H[14C][18O]O[18O]- 2.736e-022 2.503e-022 -21.563 -21.602 -0.039 (0) + H[14C]O[18O]2- 2.736e-022 2.503e-022 -21.563 -21.602 -0.039 (0) + H[14C][18O]2O- 2.736e-022 2.503e-022 -21.563 -21.602 -0.039 (0) + [14C]O2[18O]-2 2.443e-022 1.711e-022 -21.612 -21.767 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -66.932 -66.932 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -69.933 -69.933 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -20.80 -23.66 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.74 -22.24 -1.50 [14C][18O]2 + [14C]H4(g) -32.69 -35.55 -2.86 [14C]H4 + [14C]O2(g) -15.38 -16.84 -1.47 [14C]O2 + [14C]O[18O](g) -17.76 -19.54 -1.79 [14C]O[18O] + [18O]2(g) -67.64 -69.93 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.90 -13.75 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.05 -8.35 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.84 -5.65 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.74 -11.05 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -18.85 -21.71 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.77 -13.92 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -61.64 -64.53 -2.89 O2 + O[18O](g) -64.34 -67.23 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 60. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 59. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 2.6500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 6.64e-018 6.64e-018 1.33e-014 + Ca[14C]O2[18O](s) 4.09e-020 4.09e-020 8.18e-017 + Ca[14C]O[18O]2(s) 8.39e-023 8.39e-023 1.68e-019 + Ca[14C][18O]3(s) 5.74e-026 5.64e-026 1.15e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9889 permil + R(13C) 1.11620e-002 -1.6299 permil + R(14C) 1.34197e-014 1.1412 pmc + R(18O) H2O(l) 1.99519e-003 -4.9904 permil + R(18O) OH- 1.92123e-003 -41.878 permil + R(18O) H3O+ 2.04133e-003 18.018 permil + R(13C) CO2(aq) 1.10821e-002 -8.7748 permil + R(14C) CO2(aq) 1.32282e-014 1.125 pmc + R(18O) CO2(aq) 2.07916e-003 36.884 permil + R(18O) HCO3- 1.99519e-003 -4.9904 permil + R(13C) HCO3- 1.11785e-002 -0.15131 permil + R(14C) HCO3- 1.34593e-014 1.1446 pmc + R(18O) CO3-2 1.99519e-003 -4.9904 permil + R(13C) CO3-2 1.11625e-002 -1.5862 permil + R(14C) CO3-2 1.34207e-014 1.1413 pmc + R(13C) CH4(aq) 1.10821e-002 -8.7748 permil + R(14C) CH4(aq) 1.32282e-014 1.125 pmc + R(18O) Calcite 2.05263e-003 23.656 permil + R(13C) Calcite 1.12006e-002 1.829 permil + R(14C) Calcite 1.35127e-014 1.1491 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.6621e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7639e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.1102e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.3545e-011 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.518e-005 6.499e-005 + [14C] 7.837e-017 7.814e-017 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.839 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.530e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 33 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 1.594e-020 + CH4 1.594e-020 1.596e-020 -19.798 -19.797 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 7.135e-014 + H2 3.567e-014 3.573e-014 -13.448 -13.447 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -65.489 -65.488 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -67.888 -67.887 0.001 (0) +[13C](-4) 1.766e-022 + [13C]H4 1.766e-022 1.769e-022 -21.753 -21.752 0.001 (0) +[13C](4) 6.518e-005 + H[13C]O3- 5.258e-005 4.810e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-005 1.105e-005 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) + H[13C][18O]O2- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.589e-008 4.596e-008 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-008 2.190e-008 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) +[14C](-4) 2.108e-034 + [14C]H4 2.108e-034 2.112e-034 -33.676 -33.675 0.001 (0) +[14C](4) 7.837e-017 + H[14C]O3- 6.330e-017 5.792e-017 -16.199 -16.237 -0.039 (0) + [14C]O2 1.317e-017 1.319e-017 -16.880 -16.880 0.001 (0) + CaH[14C]O3+ 1.337e-018 1.226e-018 -17.874 -17.911 -0.037 (0) + H[14C][18O]O2- 1.263e-019 1.156e-019 -18.899 -18.937 -0.039 (0) + H[14C]O[18O]O- 1.263e-019 1.156e-019 -18.899 -18.937 -0.039 (0) + H[14C]O2[18O]- 1.263e-019 1.156e-019 -18.899 -18.937 -0.039 (0) + Ca[14C]O3 7.328e-020 7.340e-020 -19.135 -19.134 0.001 (0) + [14C]O[18O] 5.478e-020 5.487e-020 -19.261 -19.261 0.001 (0) + [14C]O3-2 3.759e-020 2.634e-020 -19.425 -19.579 -0.155 (0) + CaH[14C]O2[18O]+ 2.667e-021 2.447e-021 -20.574 -20.611 -0.037 (0) + CaH[14C][18O]O2+ 2.667e-021 2.447e-021 -20.574 -20.611 -0.037 (0) + CaH[14C]O[18O]O+ 2.667e-021 2.447e-021 -20.574 -20.611 -0.037 (0) + Ca[14C]O2[18O] 4.386e-022 4.394e-022 -21.358 -21.357 0.001 (0) + H[14C]O[18O]2- 2.520e-022 2.306e-022 -21.599 -21.637 -0.039 (0) + H[14C][18O]2O- 2.520e-022 2.306e-022 -21.599 -21.637 -0.039 (0) + H[14C][18O]O[18O]- 2.520e-022 2.306e-022 -21.599 -21.637 -0.039 (0) + [14C]O2[18O]-2 2.250e-022 1.576e-022 -21.648 -21.802 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -67.888 -67.887 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -70.889 -70.888 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -18.89 -21.75 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.78 -22.28 -1.50 [14C][18O]2 + [14C]H4(g) -30.82 -33.68 -2.86 [14C]H4 + [14C]O2(g) -15.41 -16.88 -1.47 [14C]O2 + [14C]O[18O](g) -17.79 -19.58 -1.79 [14C]O[18O] + [18O]2(g) -68.60 -70.89 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.94 -13.79 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.09 -8.39 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.88 -5.69 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.78 -11.09 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -16.94 -19.80 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.30 -13.45 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -62.60 -65.49 -2.89 O2 + O[18O](g) -65.30 -68.19 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 61. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 60. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 2.7000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 6.12e-018 6.12e-018 1.22e-014 + Ca[14C]O2[18O](s) 3.77e-020 3.77e-020 7.53e-017 + Ca[14C]O[18O]2(s) 7.73e-023 7.73e-023 1.55e-019 + Ca[14C][18O]3(s) 5.29e-026 5.19e-026 1.06e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9887 permil + R(13C) 1.11622e-002 -1.6109 permil + R(14C) 1.23626e-014 1.0513 pmc + R(18O) H2O(l) 1.99519e-003 -4.9902 permil + R(18O) OH- 1.92123e-003 -41.878 permil + R(18O) H3O+ 2.04133e-003 18.018 permil + R(13C) CO2(aq) 1.10823e-002 -8.756 permil + R(14C) CO2(aq) 1.21861e-014 1.0363 pmc + R(18O) CO2(aq) 2.07916e-003 36.884 permil + R(18O) HCO3- 1.99519e-003 -4.9902 permil + R(13C) HCO3- 1.11787e-002 -0.13228 permil + R(14C) HCO3- 1.23991e-014 1.0544 pmc + R(18O) CO3-2 1.99519e-003 -4.9902 permil + R(13C) CO3-2 1.11627e-002 -1.5672 permil + R(14C) CO3-2 1.23635e-014 1.0514 pmc + R(13C) CH4(aq) 1.10823e-002 -8.756 permil + R(14C) CH4(aq) 1.21861e-014 1.0363 pmc + R(18O) Calcite 2.05264e-003 23.656 permil + R(13C) Calcite 1.12009e-002 1.8481 permil + R(14C) Calcite 1.24483e-014 1.0586 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.3299e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5989e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 5.9952e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -6.2172e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.518e-005 6.499e-005 + [14C] 7.219e-017 7.198e-017 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.882 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.519e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 28 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 3.517e-020 + CH4 3.517e-020 3.523e-020 -19.454 -19.453 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 8.696e-014 + H2 4.348e-014 4.355e-014 -13.362 -13.361 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -65.660 -65.660 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -68.059 -68.059 0.001 (0) +[13C](-4) 3.898e-022 + [13C]H4 3.898e-022 3.904e-022 -21.409 -21.408 0.001 (0) +[13C](4) 6.518e-005 + H[13C]O3- 5.258e-005 4.810e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-005 1.105e-005 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.018e-006 -5.955 -5.992 -0.037 (0) + H[13C]O[18O]O- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-007 9.597e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.589e-008 4.597e-008 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-008 2.190e-008 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) +[14C](-4) 4.286e-034 + [14C]H4 4.286e-034 4.293e-034 -33.368 -33.367 0.001 (0) +[14C](4) 7.219e-017 + H[14C]O3- 5.832e-017 5.335e-017 -16.234 -16.273 -0.039 (0) + [14C]O2 1.213e-017 1.215e-017 -16.916 -16.915 0.001 (0) + CaH[14C]O3+ 1.231e-018 1.130e-018 -17.910 -17.947 -0.037 (0) + H[14C][18O]O2- 1.164e-019 1.065e-019 -18.934 -18.973 -0.039 (0) + H[14C]O[18O]O- 1.164e-019 1.065e-019 -18.934 -18.973 -0.039 (0) + H[14C]O2[18O]- 1.164e-019 1.065e-019 -18.934 -18.973 -0.039 (0) + Ca[14C]O3 6.751e-020 6.762e-020 -19.171 -19.170 0.001 (0) + [14C]O[18O] 5.046e-020 5.054e-020 -19.297 -19.296 0.001 (0) + [14C]O3-2 3.463e-020 2.426e-020 -19.461 -19.615 -0.155 (0) + CaH[14C]O2[18O]+ 2.457e-021 2.254e-021 -20.610 -20.647 -0.037 (0) + CaH[14C][18O]O2+ 2.457e-021 2.254e-021 -20.610 -20.647 -0.037 (0) + CaH[14C]O[18O]O+ 2.457e-021 2.254e-021 -20.610 -20.647 -0.037 (0) + Ca[14C]O2[18O] 4.041e-022 4.048e-022 -21.394 -21.393 0.001 (0) + H[14C][18O]2O- 2.322e-022 2.124e-022 -21.634 -21.673 -0.039 (0) + H[14C][18O]O[18O]- 2.322e-022 2.124e-022 -21.634 -21.673 -0.039 (0) + H[14C]O[18O]2- 2.322e-022 2.124e-022 -21.634 -21.673 -0.039 (0) + [14C]O2[18O]-2 2.073e-022 1.452e-022 -21.683 -21.838 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -68.059 -68.059 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -71.061 -71.060 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -18.55 -21.41 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.81 -22.32 -1.50 [14C][18O]2 + [14C]H4(g) -30.51 -33.37 -2.86 [14C]H4 + [14C]O2(g) -15.45 -16.92 -1.47 [14C]O2 + [14C]O[18O](g) -17.83 -19.62 -1.79 [14C]O[18O] + [18O]2(g) -68.77 -71.06 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.98 -13.82 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.12 -8.42 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.91 -5.72 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.81 -11.12 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -16.59 -19.45 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.21 -13.36 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -62.77 -65.66 -2.89 O2 + O[18O](g) -65.47 -68.36 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 62. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 61. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 2.7500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 5.64e-018 5.64e-018 1.13e-014 + Ca[14C]O2[18O](s) 3.47e-020 3.47e-020 6.94e-017 + Ca[14C]O[18O]2(s) 7.12e-023 7.12e-023 1.42e-019 + Ca[14C][18O]3(s) 4.87e-026 4.77e-026 9.75e-023 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9886 permil + R(13C) 1.11624e-002 -1.5934 permil + R(14C) 1.13888e-014 0.96852 pmc + R(18O) H2O(l) 1.99519e-003 -4.9901 permil + R(18O) OH- 1.92123e-003 -41.877 permil + R(18O) H3O+ 2.04133e-003 18.018 permil + R(13C) CO2(aq) 1.10825e-002 -8.7386 permil + R(14C) CO2(aq) 1.12262e-014 0.9547 pmc + R(18O) CO2(aq) 2.07916e-003 36.884 permil + R(18O) HCO3- 1.99519e-003 -4.9901 permil + R(13C) HCO3- 1.11789e-002 -0.11474 permil + R(14C) HCO3- 1.14224e-014 0.97139 pmc + R(18O) CO3-2 1.99519e-003 -4.9901 permil + R(13C) CO3-2 1.11629e-002 -1.5497 permil + R(14C) CO3-2 1.13896e-014 0.9686 pmc + R(13C) CH4(aq) 1.10825e-002 -8.7386 permil + R(14C) CH4(aq) 1.12262e-014 0.9547 pmc + R(18O) Calcite 2.05264e-003 23.656 permil + R(13C) Calcite 1.12011e-002 1.8657 permil + R(14C) Calcite 1.14677e-014 0.97524 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.7764e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7324e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 6.2172e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.4655e-011 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.519e-005 6.500e-005 + [14C] 6.651e-017 6.631e-017 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.730 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.509e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 33 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 2.140e-021 + CH4 2.140e-021 2.144e-021 -20.670 -20.669 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 4.319e-014 + H2 2.160e-014 2.163e-014 -13.666 -13.665 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -65.053 -65.052 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -67.452 -67.451 0.001 (0) +[13C](-4) 2.372e-023 + [13C]H4 2.372e-023 2.376e-023 -22.625 -22.624 0.001 (0) +[13C](4) 6.519e-005 + H[13C]O3- 5.258e-005 4.810e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-005 1.105e-005 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.095e-008 6.105e-008 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.589e-008 4.597e-008 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) + CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.648e-010 3.654e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) +[14C](-4) 2.403e-035 + [14C]H4 2.403e-035 2.407e-035 -34.619 -34.619 0.001 (0) +[14C](4) 6.651e-017 + H[14C]O3- 5.372e-017 4.915e-017 -16.270 -16.308 -0.039 (0) + [14C]O2 1.118e-017 1.120e-017 -16.952 -16.951 0.001 (0) + CaH[14C]O3+ 1.134e-018 1.041e-018 -17.945 -17.983 -0.037 (0) + H[14C][18O]O2- 1.072e-019 9.807e-020 -18.970 -19.008 -0.039 (0) + H[14C]O[18O]O- 1.072e-019 9.807e-020 -18.970 -19.008 -0.039 (0) + H[14C]O2[18O]- 1.072e-019 9.807e-020 -18.970 -19.008 -0.039 (0) + Ca[14C]O3 6.219e-020 6.230e-020 -19.206 -19.206 0.001 (0) + [14C]O[18O] 4.649e-020 4.656e-020 -19.333 -19.332 0.001 (0) + [14C]O3-2 3.190e-020 2.235e-020 -19.496 -19.651 -0.155 (0) + CaH[14C]O2[18O]+ 2.264e-021 2.076e-021 -20.645 -20.683 -0.037 (0) + CaH[14C][18O]O2+ 2.264e-021 2.076e-021 -20.645 -20.683 -0.037 (0) + CaH[14C]O[18O]O+ 2.264e-021 2.076e-021 -20.645 -20.683 -0.037 (0) + Ca[14C]O2[18O] 3.723e-022 3.729e-022 -21.429 -21.428 0.001 (0) + H[14C][18O]O[18O]- 2.139e-022 1.957e-022 -21.670 -21.708 -0.039 (0) + H[14C]O[18O]2- 2.139e-022 1.957e-022 -21.670 -21.708 -0.039 (0) + H[14C][18O]2O- 2.139e-022 1.957e-022 -21.670 -21.708 -0.039 (0) + [14C]O2[18O]-2 1.910e-022 1.338e-022 -21.719 -21.874 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -67.452 -67.451 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -70.453 -70.452 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -19.76 -22.62 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.85 -22.35 -1.50 [14C][18O]2 + [14C]H4(g) -31.76 -34.62 -2.86 [14C]H4 + [14C]O2(g) -15.48 -16.95 -1.47 [14C]O2 + [14C]O[18O](g) -17.86 -19.65 -1.79 [14C]O[18O] + [18O]2(g) -68.16 -70.45 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.01 -13.86 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.16 -8.46 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.95 -5.76 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.85 -11.16 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -17.81 -20.67 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.51 -13.66 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -62.16 -65.05 -2.89 O2 + O[18O](g) -64.86 -67.75 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 63. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 62. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 2.8000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 5.19e-018 5.19e-018 1.04e-014 + Ca[14C]O2[18O](s) 3.20e-020 3.20e-020 6.39e-017 + Ca[14C]O[18O]2(s) 6.56e-023 6.56e-023 1.31e-019 + Ca[14C][18O]3(s) 4.49e-026 4.39e-026 8.98e-023 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9885 permil + R(13C) 1.11626e-002 -1.5773 permil + R(14C) 1.04916e-014 0.89223 pmc + R(18O) H2O(l) 1.99519e-003 -4.99 permil + R(18O) OH- 1.92123e-003 -41.877 permil + R(18O) H3O+ 2.04133e-003 18.018 permil + R(13C) CO2(aq) 1.10827e-002 -8.7226 permil + R(14C) CO2(aq) 1.03419e-014 0.8795 pmc + R(18O) CO2(aq) 2.07916e-003 36.884 permil + R(18O) HCO3- 1.99519e-003 -4.99 permil + R(13C) HCO3- 1.11791e-002 -0.098584 permil + R(14C) HCO3- 1.05226e-014 0.89487 pmc + R(18O) CO3-2 1.99519e-003 -4.99 permil + R(13C) CO3-2 1.11631e-002 -1.5335 permil + R(14C) CO3-2 1.04925e-014 0.8923 pmc + R(13C) CH4(aq) 1.10827e-002 -8.7226 permil + R(14C) CH4(aq) 1.03419e-014 0.8795 pmc + R(18O) Calcite 2.05264e-003 23.656 permil + R(13C) Calcite 1.12012e-002 1.8819 permil + R(14C) Calcite 1.05644e-014 0.89842 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.7756e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7732e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 5.107e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 4.885e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.519e-005 6.500e-005 + [14C] 6.127e-017 6.109e-017 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.472 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.513e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 22 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 1.845e-023 + CH4 1.845e-023 1.848e-023 -22.734 -22.733 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 1.316e-014 + H2 6.580e-015 6.591e-015 -14.182 -14.181 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -64.020 -64.020 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -66.419 -66.419 0.001 (0) +[13C](-4) 2.045e-025 + [13C]H4 2.045e-025 2.048e-025 -24.689 -24.689 0.001 (0) +[13C](4) 6.519e-005 + H[13C]O3- 5.258e-005 4.810e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-005 1.105e-005 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) + H[13C][18O]O2- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.589e-008 4.597e-008 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) +[14C](-4) 1.908e-037 + [14C]H4 1.908e-037 1.911e-037 -36.719 -36.719 0.001 (0) +[14C](4) 6.127e-017 + H[14C]O3- 4.949e-017 4.528e-017 -16.305 -16.344 -0.039 (0) + [14C]O2 1.030e-017 1.032e-017 -16.987 -16.987 0.001 (0) + CaH[14C]O3+ 1.045e-018 9.587e-019 -17.981 -18.018 -0.037 (0) + H[14C][18O]O2- 9.875e-020 9.034e-020 -19.005 -19.044 -0.039 (0) + H[14C]O[18O]O- 9.875e-020 9.034e-020 -19.005 -19.044 -0.039 (0) + H[14C]O2[18O]- 9.875e-020 9.034e-020 -19.005 -19.044 -0.039 (0) + Ca[14C]O3 5.729e-020 5.739e-020 -19.242 -19.241 0.001 (0) + [14C]O[18O] 4.282e-020 4.289e-020 -19.368 -19.368 0.001 (0) + [14C]O3-2 2.939e-020 2.059e-020 -19.532 -19.686 -0.155 (0) + CaH[14C]O2[18O]+ 2.085e-021 1.913e-021 -20.681 -20.718 -0.037 (0) + CaH[14C][18O]O2+ 2.085e-021 1.913e-021 -20.681 -20.718 -0.037 (0) + CaH[14C]O[18O]O+ 2.085e-021 1.913e-021 -20.681 -20.718 -0.037 (0) + Ca[14C]O2[18O] 3.429e-022 3.435e-022 -21.465 -21.464 0.001 (0) + H[14C]O[18O]2- 1.970e-022 1.802e-022 -21.705 -21.744 -0.039 (0) + H[14C][18O]2O- 1.970e-022 1.802e-022 -21.705 -21.744 -0.039 (0) + H[14C][18O]O[18O]- 1.970e-022 1.802e-022 -21.705 -21.744 -0.039 (0) + [14C]O2[18O]-2 1.759e-022 1.232e-022 -21.755 -21.909 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -66.419 -66.419 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -69.420 -69.420 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -21.83 -24.69 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.88 -22.39 -1.50 [14C][18O]2 + [14C]H4(g) -33.86 -36.72 -2.86 [14C]H4 + [14C]O2(g) -15.52 -16.99 -1.47 [14C]O2 + [14C]O[18O](g) -17.90 -19.69 -1.79 [14C]O[18O] + [18O]2(g) -67.13 -69.42 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.05 -13.89 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.19 -8.49 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.98 -5.79 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.88 -11.19 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -19.87 -22.73 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -11.03 -14.18 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -61.13 -64.02 -2.89 O2 + O[18O](g) -63.83 -66.72 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 64. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 63. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 2.8500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 4.78e-018 4.78e-018 9.57e-015 + Ca[14C]O2[18O](s) 2.95e-020 2.95e-020 5.89e-017 + Ca[14C]O[18O]2(s) 6.05e-023 6.05e-023 1.21e-019 + Ca[14C][18O]3(s) 4.14e-026 4.04e-026 8.27e-023 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9883 permil + R(13C) 1.11627e-002 -1.5624 permil + R(14C) 9.66519e-015 0.82195 pmc + R(18O) H2O(l) 1.99519e-003 -4.9898 permil + R(18O) OH- 1.92123e-003 -41.877 permil + R(18O) H3O+ 2.04133e-003 18.018 permil + R(13C) CO2(aq) 1.10828e-002 -8.7078 permil + R(14C) CO2(aq) 9.52725e-015 0.81022 pmc + R(18O) CO2(aq) 2.07916e-003 36.884 permil + R(18O) HCO3- 1.99519e-003 -4.9898 permil + R(13C) HCO3- 1.11793e-002 -0.083693 permil + R(14C) HCO3- 9.69374e-015 0.82438 pmc + R(18O) CO3-2 1.99519e-003 -4.9898 permil + R(13C) CO3-2 1.11632e-002 -1.5187 permil + R(14C) CO3-2 9.66594e-015 0.82201 pmc + R(13C) CH4(aq) 1.10828e-002 -8.7078 permil + R(14C) CH4(aq) 9.52725e-015 0.81022 pmc + R(18O) Calcite 2.05264e-003 23.657 permil + R(13C) Calcite 1.12014e-002 1.8968 permil + R(14C) Calcite 9.73218e-015 0.82765 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.218e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.667e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 6.2172e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 5.9952e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.519e-005 6.500e-005 + [14C] 5.644e-017 5.628e-017 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.692 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.514e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 30 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 1.063e-021 + CH4 1.063e-021 1.065e-021 -20.973 -20.973 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 3.626e-014 + H2 1.813e-014 1.816e-014 -13.742 -13.741 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -64.901 -64.900 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -67.300 -67.299 0.001 (0) +[13C](-4) 1.178e-023 + [13C]H4 1.178e-023 1.180e-023 -22.929 -22.928 0.001 (0) +[13C](4) 6.519e-005 + H[13C]O3- 5.258e-005 4.810e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-005 1.105e-005 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) + H[13C]O[18O]O- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.589e-008 4.597e-008 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) +[14C](-4) 1.013e-035 + [14C]H4 1.013e-035 1.014e-035 -34.994 -34.994 0.001 (0) +[14C](4) 5.644e-017 + H[14C]O3- 4.559e-017 4.171e-017 -16.341 -16.380 -0.039 (0) + [14C]O2 9.487e-018 9.503e-018 -17.023 -17.022 0.001 (0) + CaH[14C]O3+ 9.628e-019 8.832e-019 -18.016 -18.054 -0.037 (0) + H[14C][18O]O2- 9.097e-020 8.322e-020 -19.041 -19.080 -0.039 (0) + H[14C]O[18O]O- 9.097e-020 8.322e-020 -19.041 -19.080 -0.039 (0) + H[14C]O2[18O]- 9.097e-020 8.322e-020 -19.041 -19.080 -0.039 (0) + Ca[14C]O3 5.278e-020 5.287e-020 -19.278 -19.277 0.001 (0) + [14C]O[18O] 3.945e-020 3.952e-020 -19.404 -19.403 0.001 (0) + [14C]O3-2 2.708e-020 1.897e-020 -19.567 -19.722 -0.155 (0) + CaH[14C]O2[18O]+ 1.921e-021 1.762e-021 -20.716 -20.754 -0.037 (0) + CaH[14C][18O]O2+ 1.921e-021 1.762e-021 -20.716 -20.754 -0.037 (0) + CaH[14C]O[18O]O+ 1.921e-021 1.762e-021 -20.716 -20.754 -0.037 (0) + Ca[14C]O2[18O] 3.159e-022 3.164e-022 -21.500 -21.500 0.001 (0) + H[14C][18O]2O- 1.815e-022 1.660e-022 -21.741 -21.780 -0.039 (0) + H[14C][18O]O[18O]- 1.815e-022 1.660e-022 -21.741 -21.780 -0.039 (0) + H[14C]O[18O]2- 1.815e-022 1.660e-022 -21.741 -21.780 -0.039 (0) + [14C]O2[18O]-2 1.621e-022 1.135e-022 -21.790 -21.945 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -67.300 -67.299 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -70.301 -70.300 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -20.07 -22.93 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.92 -22.42 -1.50 [14C][18O]2 + [14C]H4(g) -32.13 -34.99 -2.86 [14C]H4 + [14C]O2(g) -15.55 -17.02 -1.47 [14C]O2 + [14C]O[18O](g) -17.94 -19.72 -1.79 [14C]O[18O] + [18O]2(g) -68.01 -70.30 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.08 -13.93 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.23 -8.53 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.02 -5.83 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.92 -11.23 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -18.11 -20.97 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.59 -13.74 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -62.01 -64.90 -2.89 O2 + O[18O](g) -64.71 -67.60 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 65. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 64. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 2.9000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 4.41e-018 4.41e-018 8.81e-015 + Ca[14C]O2[18O](s) 2.71e-020 2.71e-020 5.43e-017 + Ca[14C]O[18O]2(s) 5.57e-023 5.57e-023 1.11e-019 + Ca[14C][18O]3(s) 3.81e-026 3.71e-026 7.62e-023 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9882 permil + R(13C) 1.11629e-002 -1.5487 permil + R(14C) 8.90384e-015 0.7572 pmc + R(18O) H2O(l) 1.99519e-003 -4.9897 permil + R(18O) OH- 1.92123e-003 -41.877 permil + R(18O) H3O+ 2.04133e-003 18.018 permil + R(13C) CO2(aq) 1.10830e-002 -8.6942 permil + R(14C) CO2(aq) 8.77677e-015 0.74639 pmc + R(18O) CO2(aq) 2.07916e-003 36.884 permil + R(18O) HCO3- 1.99519e-003 -4.9897 permil + R(13C) HCO3- 1.11794e-002 -0.06997 permil + R(14C) HCO3- 8.93014e-015 0.75944 pmc + R(18O) CO3-2 1.99519e-003 -4.9897 permil + R(13C) CO3-2 1.11634e-002 -1.505 permil + R(14C) CO3-2 8.90453e-015 0.75726 pmc + R(13C) CH4(aq) 1.10830e-002 -8.6942 permil + R(14C) CH4(aq) 8.77677e-015 0.74639 pmc + R(18O) Calcite 2.05264e-003 23.657 permil + R(13C) Calcite 1.12016e-002 1.9105 permil + R(14C) Calcite 8.96555e-015 0.76245 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.218e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7339e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.8874e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.2434e-011 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.519e-005 6.500e-005 + [14C] 5.200e-017 5.184e-017 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.965 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.515e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 27 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 1.624e-019 + CH4 1.624e-019 1.626e-019 -18.790 -18.789 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 1.275e-013 + H2 6.373e-014 6.384e-014 -13.196 -13.195 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -65.993 -65.992 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -68.392 -68.391 0.001 (0) +[13C](-4) 1.799e-021 + [13C]H4 1.799e-021 1.802e-021 -20.745 -20.744 0.001 (0) +[13C](4) 6.519e-005 + H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-005 1.105e-005 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.589e-008 4.597e-008 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) + CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) +[14C](-4) 1.425e-033 + [14C]H4 1.425e-033 1.427e-033 -32.846 -32.845 0.001 (0) +[14C](4) 5.200e-017 + H[14C]O3- 4.200e-017 3.843e-017 -16.377 -16.415 -0.039 (0) + [14C]O2 8.740e-018 8.754e-018 -17.058 -17.058 0.001 (0) + CaH[14C]O3+ 8.870e-019 8.136e-019 -18.052 -18.090 -0.037 (0) + H[14C][18O]O2- 8.380e-020 7.667e-020 -19.077 -19.115 -0.039 (0) + H[14C]O[18O]O- 8.380e-020 7.667e-020 -19.077 -19.115 -0.039 (0) + H[14C]O2[18O]- 8.380e-020 7.667e-020 -19.077 -19.115 -0.039 (0) + Ca[14C]O3 4.862e-020 4.870e-020 -19.313 -19.312 0.001 (0) + [14C]O[18O] 3.634e-020 3.640e-020 -19.440 -19.439 0.001 (0) + [14C]O3-2 2.494e-020 1.747e-020 -19.603 -19.758 -0.155 (0) + CaH[14C]O2[18O]+ 1.770e-021 1.623e-021 -20.752 -20.790 -0.037 (0) + CaH[14C][18O]O2+ 1.770e-021 1.623e-021 -20.752 -20.790 -0.037 (0) + CaH[14C]O[18O]O+ 1.770e-021 1.623e-021 -20.752 -20.790 -0.037 (0) + Ca[14C]O2[18O] 2.910e-022 2.915e-022 -21.536 -21.535 0.001 (0) + H[14C][18O]O[18O]- 1.672e-022 1.530e-022 -21.777 -21.815 -0.039 (0) + H[14C]O[18O]2- 1.672e-022 1.530e-022 -21.777 -21.815 -0.039 (0) + H[14C][18O]2O- 1.672e-022 1.530e-022 -21.777 -21.815 -0.039 (0) + [14C]O2[18O]-2 1.493e-022 1.046e-022 -21.826 -21.981 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -68.392 -68.391 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -71.393 -71.392 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -17.88 -20.74 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.95 -22.46 -1.50 [14C][18O]2 + [14C]H4(g) -29.99 -32.85 -2.86 [14C]H4 + [14C]O2(g) -15.59 -17.06 -1.47 [14C]O2 + [14C]O[18O](g) -17.97 -19.76 -1.79 [14C]O[18O] + [18O]2(g) -69.10 -71.39 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.12 -13.96 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.27 -8.56 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.05 -5.86 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.95 -11.26 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -15.93 -18.79 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.04 -13.19 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.10 -65.99 -2.89 O2 + O[18O](g) -65.80 -68.69 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 66. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 65. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 2.9500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 4.06e-018 4.06e-018 8.12e-015 + Ca[14C]O2[18O](s) 2.50e-020 2.50e-020 5.00e-017 + Ca[14C]O[18O]2(s) 5.13e-023 5.13e-023 1.03e-019 + Ca[14C][18O]3(s) 3.51e-026 3.41e-026 7.02e-023 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.988 permil + R(13C) 1.11630e-002 -1.5361 permil + R(14C) 8.20247e-015 0.69756 pmc + R(18O) H2O(l) 1.99519e-003 -4.9896 permil + R(18O) OH- 1.92123e-003 -41.877 permil + R(18O) H3O+ 2.04133e-003 18.018 permil + R(13C) CO2(aq) 1.10831e-002 -8.6817 permil + R(14C) CO2(aq) 8.08540e-015 0.6876 pmc + R(18O) CO2(aq) 2.07916e-003 36.885 permil + R(18O) HCO3- 1.99519e-003 -4.9896 permil + R(13C) HCO3- 1.11796e-002 -0.057326 permil + R(14C) HCO3- 8.22670e-015 0.69962 pmc + R(18O) CO3-2 1.99519e-003 -4.9896 permil + R(13C) CO3-2 1.11635e-002 -1.4923 permil + R(14C) CO3-2 8.20310e-015 0.69761 pmc + R(13C) CH4(aq) 1.10831e-002 -8.6817 permil + R(14C) CH4(aq) 8.08540e-015 0.6876 pmc + R(18O) Calcite 2.05264e-003 23.657 permil + R(13C) Calcite 1.12017e-002 1.9232 permil + R(14C) Calcite 8.25932e-015 0.70239 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.774e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.705e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -7.7716e-013 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -6.8834e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.519e-005 6.500e-005 + [14C] 4.790e-017 4.776e-017 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.692 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.510e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 20 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 1.064e-021 + CH4 1.064e-021 1.066e-021 -20.973 -20.972 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 3.627e-014 + H2 1.813e-014 1.816e-014 -13.742 -13.741 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -64.901 -64.900 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -67.300 -67.299 0.001 (0) +[13C](-4) 1.179e-023 + [13C]H4 1.179e-023 1.181e-023 -22.928 -22.928 0.001 (0) +[13C](4) 6.519e-005 + H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-005 1.105e-005 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) + H[13C][18O]O2- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.589e-008 4.597e-008 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) +[14C](-4) 8.604e-036 + [14C]H4 8.604e-036 8.618e-036 -35.065 -35.065 0.001 (0) +[14C](4) 4.790e-017 + H[14C]O3- 3.869e-017 3.540e-017 -16.412 -16.451 -0.039 (0) + [14C]O2 8.051e-018 8.065e-018 -17.094 -17.093 0.001 (0) + CaH[14C]O3+ 8.171e-019 7.495e-019 -18.088 -18.125 -0.037 (0) + H[14C][18O]O2- 7.720e-020 7.063e-020 -19.112 -19.151 -0.039 (0) + H[14C]O[18O]O- 7.720e-020 7.063e-020 -19.112 -19.151 -0.039 (0) + H[14C]O2[18O]- 7.720e-020 7.063e-020 -19.112 -19.151 -0.039 (0) + Ca[14C]O3 4.479e-020 4.487e-020 -19.349 -19.348 0.001 (0) + [14C]O[18O] 3.348e-020 3.354e-020 -19.475 -19.475 0.001 (0) + [14C]O3-2 2.298e-020 1.610e-020 -19.639 -19.793 -0.155 (0) + CaH[14C]O2[18O]+ 1.630e-021 1.495e-021 -20.788 -20.825 -0.037 (0) + CaH[14C][18O]O2+ 1.630e-021 1.495e-021 -20.788 -20.825 -0.037 (0) + CaH[14C]O[18O]O+ 1.630e-021 1.495e-021 -20.788 -20.825 -0.037 (0) + Ca[14C]O2[18O] 2.681e-022 2.686e-022 -21.572 -21.571 0.001 (0) + H[14C]O[18O]2- 1.540e-022 1.409e-022 -21.812 -21.851 -0.039 (0) + H[14C][18O]2O- 1.540e-022 1.409e-022 -21.812 -21.851 -0.039 (0) + H[14C][18O]O[18O]- 1.540e-022 1.409e-022 -21.812 -21.851 -0.039 (0) + [14C]O2[18O]-2 1.375e-022 9.635e-023 -21.862 -22.016 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -67.300 -67.299 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -70.301 -70.300 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -20.07 -22.93 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.99 -22.49 -1.50 [14C][18O]2 + [14C]H4(g) -32.20 -35.06 -2.86 [14C]H4 + [14C]O2(g) -15.62 -17.09 -1.47 [14C]O2 + [14C]O[18O](g) -18.01 -19.79 -1.79 [14C]O[18O] + [18O]2(g) -68.01 -70.30 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.15 -14.00 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.30 -8.60 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.09 -5.90 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.99 -11.30 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -18.11 -20.97 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.59 -13.74 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -62.01 -64.90 -2.89 O2 + O[18O](g) -64.71 -67.60 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 67. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 66. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 3.0000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 3.74e-018 3.74e-018 7.48e-015 + Ca[14C]O2[18O](s) 2.30e-020 2.30e-020 4.61e-017 + Ca[14C]O[18O]2(s) 4.73e-023 4.73e-023 9.45e-020 + Ca[14C][18O]3(s) 3.23e-026 3.13e-026 6.47e-023 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9879 permil + R(13C) 1.11632e-002 -1.5245 permil + R(14C) 7.55634e-015 0.64261 pmc + R(18O) H2O(l) 1.99520e-003 -4.9894 permil + R(18O) OH- 1.92123e-003 -41.877 permil + R(18O) H3O+ 2.04133e-003 18.019 permil + R(13C) CO2(aq) 1.10833e-002 -8.6701 permil + R(14C) CO2(aq) 7.44850e-015 0.63344 pmc + R(18O) CO2(aq) 2.07916e-003 36.885 permil + R(18O) HCO3- 1.99520e-003 -4.9894 permil + R(13C) HCO3- 1.11797e-002 -0.045674 permil + R(14C) HCO3- 7.57866e-015 0.64451 pmc + R(18O) CO3-2 1.99520e-003 -4.9894 permil + R(13C) CO3-2 1.11636e-002 -1.4807 permil + R(14C) CO3-2 7.55693e-015 0.64266 pmc + R(13C) CH4(aq) 1.10833e-002 -8.6701 permil + R(14C) CH4(aq) 7.44850e-015 0.63344 pmc + R(18O) Calcite 2.05264e-003 23.657 permil + R(13C) Calcite 1.12018e-002 1.9349 permil + R(14C) Calcite 7.60871e-015 0.64706 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -7.9936e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6926e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -7.3275e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -2.9976e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.519e-005 6.500e-005 + [14C] 4.413e-017 4.400e-017 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.828 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.529e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 31 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 1.284e-020 + CH4 1.284e-020 1.286e-020 -19.891 -19.891 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 6.759e-014 + H2 3.380e-014 3.385e-014 -13.471 -13.470 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -65.442 -65.441 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -67.841 -67.840 0.001 (0) +[13C](-4) 1.423e-022 + [13C]H4 1.423e-022 1.425e-022 -21.847 -21.846 0.001 (0) +[13C](4) 6.519e-005 + H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-005 1.105e-005 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) + H[13C]O[18O]O- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.589e-008 4.597e-008 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) +[14C](-4) 9.564e-035 + [14C]H4 9.564e-035 9.579e-035 -34.019 -34.019 0.001 (0) +[14C](4) 4.413e-017 + H[14C]O3- 3.565e-017 3.261e-017 -16.448 -16.487 -0.039 (0) + [14C]O2 7.417e-018 7.429e-018 -17.130 -17.129 0.001 (0) + CaH[14C]O3+ 7.527e-019 6.905e-019 -18.123 -18.161 -0.037 (0) + H[14C][18O]O2- 7.112e-020 6.507e-020 -19.148 -19.187 -0.039 (0) + H[14C]O[18O]O- 7.112e-020 6.507e-020 -19.148 -19.187 -0.039 (0) + H[14C]O2[18O]- 7.112e-020 6.507e-020 -19.148 -19.187 -0.039 (0) + Ca[14C]O3 4.126e-020 4.133e-020 -19.384 -19.384 0.001 (0) + [14C]O[18O] 3.084e-020 3.089e-020 -19.511 -19.510 0.001 (0) + [14C]O3-2 2.117e-020 1.483e-020 -19.674 -19.829 -0.155 (0) + CaH[14C]O2[18O]+ 1.502e-021 1.378e-021 -20.823 -20.861 -0.037 (0) + CaH[14C][18O]O2+ 1.502e-021 1.378e-021 -20.823 -20.861 -0.037 (0) + CaH[14C]O[18O]O+ 1.502e-021 1.378e-021 -20.823 -20.861 -0.037 (0) + Ca[14C]O2[18O] 2.470e-022 2.474e-022 -21.607 -21.607 0.001 (0) + H[14C][18O]2O- 1.419e-022 1.298e-022 -21.848 -21.887 -0.039 (0) + H[14C][18O]O[18O]- 1.419e-022 1.298e-022 -21.848 -21.887 -0.039 (0) + H[14C]O[18O]2- 1.419e-022 1.298e-022 -21.848 -21.887 -0.039 (0) + [14C]O2[18O]-2 1.267e-022 8.876e-023 -21.897 -22.052 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -67.841 -67.840 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -70.842 -70.841 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -18.99 -21.85 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.03 -22.53 -1.50 [14C][18O]2 + [14C]H4(g) -31.16 -34.02 -2.86 [14C]H4 + [14C]O2(g) -15.66 -17.13 -1.47 [14C]O2 + [14C]O[18O](g) -18.04 -19.83 -1.79 [14C]O[18O] + [18O]2(g) -68.55 -70.84 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.19 -14.03 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.34 -8.63 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.13 -5.93 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.02 -11.33 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -17.03 -19.89 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.32 -13.47 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -62.55 -65.44 -2.89 O2 + O[18O](g) -65.25 -68.14 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 68. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 67. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 3.0500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.50e-006 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 3.44e-018 3.44e-018 6.89e-015 + Ca[14C]O2[18O](s) 2.12e-020 2.12e-020 4.24e-017 + Ca[14C]O[18O]2(s) 4.35e-023 4.35e-023 8.71e-020 + Ca[14C][18O]3(s) 2.98e-026 2.88e-026 5.96e-023 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9878 permil + R(13C) 1.11633e-002 -1.5137 permil + R(14C) 6.96111e-015 0.59199 pmc + R(18O) H2O(l) 1.99520e-003 -4.9893 permil + R(18O) OH- 1.92123e-003 -41.877 permil + R(18O) H3O+ 2.04133e-003 18.019 permil + R(13C) CO2(aq) 1.10834e-002 -8.6595 permil + R(14C) CO2(aq) 6.86176e-015 0.58354 pmc + R(18O) CO2(aq) 2.07916e-003 36.885 permil + R(18O) HCO3- 1.99520e-003 -4.9893 permil + R(13C) HCO3- 1.11798e-002 -0.034937 permil + R(14C) HCO3- 6.98167e-015 0.59374 pmc + R(18O) CO3-2 1.99520e-003 -4.9893 permil + R(13C) CO3-2 1.11638e-002 -1.47 permil + R(14C) CO3-2 6.96165e-015 0.59203 pmc + R(13C) CH4(aq) 1.10834e-002 -8.6595 permil + R(14C) CH4(aq) 6.86176e-015 0.58354 pmc + R(18O) Calcite 2.05264e-003 23.657 permil + R(13C) Calcite 1.12020e-002 1.9456 permil + R(14C) Calcite 7.00936e-015 0.59609 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.1102e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7079e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 8.2157e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -3.9968e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.519e-005 6.500e-005 + [14C] 4.065e-017 4.053e-017 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.004 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.546e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 36 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 3.331e-019 + CH4 3.331e-019 3.337e-019 -18.477 -18.477 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 1.526e-013 + H2 7.628e-014 7.640e-014 -13.118 -13.117 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.149 -66.148 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -68.548 -68.547 0.001 (0) +[13C](-4) 3.692e-021 + [13C]H4 3.692e-021 3.698e-021 -20.433 -20.432 0.001 (0) +[13C](4) 6.519e-005 + H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-005 1.105e-005 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.589e-008 4.597e-008 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) + CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) +[14C](-4) 2.286e-033 + [14C]H4 2.286e-033 2.290e-033 -32.641 -32.640 0.001 (0) +[14C](4) 4.065e-017 + H[14C]O3- 3.284e-017 3.004e-017 -16.484 -16.522 -0.039 (0) + [14C]O2 6.833e-018 6.844e-018 -17.165 -17.165 0.001 (0) + CaH[14C]O3+ 6.934e-019 6.361e-019 -18.159 -18.196 -0.037 (0) + H[14C][18O]O2- 6.552e-020 5.994e-020 -19.184 -19.222 -0.039 (0) + H[14C]O[18O]O- 6.552e-020 5.994e-020 -19.184 -19.222 -0.039 (0) + H[14C]O2[18O]- 6.552e-020 5.994e-020 -19.184 -19.222 -0.039 (0) + Ca[14C]O3 3.801e-020 3.808e-020 -19.420 -19.419 0.001 (0) + [14C]O[18O] 2.841e-020 2.846e-020 -19.546 -19.546 0.001 (0) + [14C]O3-2 1.950e-020 1.366e-020 -19.710 -19.865 -0.155 (0) + CaH[14C]O2[18O]+ 1.384e-021 1.269e-021 -20.859 -20.896 -0.037 (0) + CaH[14C][18O]O2+ 1.384e-021 1.269e-021 -20.859 -20.896 -0.037 (0) + CaH[14C]O[18O]O+ 1.384e-021 1.269e-021 -20.859 -20.896 -0.037 (0) + Ca[14C]O2[18O] 2.275e-022 2.279e-022 -21.643 -21.642 0.001 (0) + H[14C][18O]O[18O]- 1.307e-022 1.196e-022 -21.884 -21.922 -0.039 (0) + H[14C]O[18O]2- 1.307e-022 1.196e-022 -21.884 -21.922 -0.039 (0) + H[14C][18O]2O- 1.307e-022 1.196e-022 -21.884 -21.922 -0.039 (0) + [14C]O2[18O]-2 1.167e-022 8.177e-023 -21.933 -22.087 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -68.548 -68.547 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -71.549 -71.548 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -17.57 -20.43 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.06 -22.56 -1.50 [14C][18O]2 + [14C]H4(g) -29.78 -32.64 -2.86 [14C]H4 + [14C]O2(g) -15.70 -17.16 -1.47 [14C]O2 + [14C]O[18O](g) -18.08 -19.86 -1.79 [14C]O[18O] + [18O]2(g) -69.26 -71.55 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.22 -14.07 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.37 -8.67 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.16 -5.97 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.06 -11.37 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -15.62 -18.48 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.97 -13.12 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.26 -66.15 -2.89 O2 + O[18O](g) -65.96 -68.85 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 69. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 68. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 3.1000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 3.17e-018 3.17e-018 6.35e-015 + Ca[14C]O2[18O](s) 1.95e-020 1.95e-020 3.91e-017 + Ca[14C]O[18O]2(s) 4.01e-023 4.01e-023 8.02e-020 + Ca[14C][18O]3(s) 2.74e-026 2.64e-026 5.49e-023 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9876 permil + R(13C) 1.11634e-002 -1.5039 permil + R(14C) 6.41277e-015 0.54536 pmc + R(18O) H2O(l) 1.99520e-003 -4.9891 permil + R(18O) OH- 1.92123e-003 -41.877 permil + R(18O) H3O+ 2.04133e-003 18.019 permil + R(13C) CO2(aq) 1.10835e-002 -8.6497 permil + R(14C) CO2(aq) 6.32125e-015 0.53757 pmc + R(18O) CO2(aq) 2.07916e-003 36.885 permil + R(18O) HCO3- 1.99520e-003 -4.9891 permil + R(13C) HCO3- 1.11799e-002 -0.025043 permil + R(14C) HCO3- 6.43171e-015 0.54697 pmc + R(18O) CO3-2 1.99520e-003 -4.9891 permil + R(13C) CO3-2 1.11639e-002 -1.4601 permil + R(14C) CO3-2 6.41327e-015 0.5454 pmc + R(13C) CH4(aq) 1.10835e-002 -8.6497 permil + R(14C) CH4(aq) 6.32125e-015 0.53757 pmc + R(18O) Calcite 2.05264e-003 23.657 permil + R(13C) Calcite 1.12021e-002 1.9556 permil + R(14C) Calcite 6.45722e-015 0.54914 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6187e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.521e-011 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.5099e-011 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.519e-005 6.500e-005 + [14C] 3.745e-017 3.734e-017 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.021 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.535e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 22 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 4.562e-019 + CH4 4.562e-019 4.569e-019 -18.341 -18.340 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 1.650e-013 + H2 8.251e-014 8.265e-014 -13.083 -13.083 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.217 -66.216 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -68.616 -68.615 0.001 (0) +[13C](-4) 5.056e-021 + [13C]H4 5.056e-021 5.065e-021 -20.296 -20.295 0.001 (0) +[13C](4) 6.519e-005 + H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-005 1.105e-005 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) + H[13C][18O]O2- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.589e-008 4.597e-008 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) +[14C](-4) 2.884e-033 + [14C]H4 2.884e-033 2.888e-033 -32.540 -32.539 0.001 (0) +[14C](4) 3.745e-017 + H[14C]O3- 3.025e-017 2.768e-017 -16.519 -16.558 -0.039 (0) + [14C]O2 6.295e-018 6.305e-018 -17.201 -17.200 0.001 (0) + CaH[14C]O3+ 6.388e-019 5.860e-019 -18.195 -18.232 -0.037 (0) + H[14C][18O]O2- 6.036e-020 5.522e-020 -19.219 -19.258 -0.039 (0) + H[14C]O[18O]O- 6.036e-020 5.522e-020 -19.219 -19.258 -0.039 (0) + H[14C]O2[18O]- 6.036e-020 5.522e-020 -19.219 -19.258 -0.039 (0) + Ca[14C]O3 3.502e-020 3.508e-020 -19.456 -19.455 0.001 (0) + [14C]O[18O] 2.618e-020 2.622e-020 -19.582 -19.581 0.001 (0) + [14C]O3-2 1.796e-020 1.258e-020 -19.746 -19.900 -0.155 (0) + CaH[14C]O2[18O]+ 1.275e-021 1.169e-021 -20.895 -20.932 -0.037 (0) + CaH[14C][18O]O2+ 1.275e-021 1.169e-021 -20.895 -20.932 -0.037 (0) + CaH[14C]O[18O]O+ 1.275e-021 1.169e-021 -20.895 -20.932 -0.037 (0) + Ca[14C]O2[18O] 2.096e-022 2.100e-022 -21.679 -21.678 0.001 (0) + H[14C]O[18O]2- 1.204e-022 1.102e-022 -21.919 -21.958 -0.039 (0) + H[14C][18O]2O- 1.204e-022 1.102e-022 -21.919 -21.958 -0.039 (0) + H[14C][18O]O[18O]- 1.204e-022 1.102e-022 -21.919 -21.958 -0.039 (0) + [14C]O2[18O]-2 1.075e-022 7.533e-023 -21.968 -22.123 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -68.616 -68.615 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -71.617 -71.616 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -17.44 -20.30 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.10 -22.60 -1.50 [14C][18O]2 + [14C]H4(g) -29.68 -32.54 -2.86 [14C]H4 + [14C]O2(g) -15.73 -17.20 -1.47 [14C]O2 + [14C]O[18O](g) -18.11 -19.90 -1.79 [14C]O[18O] + [18O]2(g) -69.33 -71.62 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.26 -14.11 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.41 -8.71 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.20 -6.01 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.10 -11.41 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -15.48 -18.34 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.93 -13.08 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.32 -66.22 -2.89 O2 + O[18O](g) -66.02 -68.92 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 70. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 69. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 3.1500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 2.92e-018 2.92e-018 5.85e-015 + Ca[14C]O2[18O](s) 1.80e-020 1.80e-020 3.60e-017 + Ca[14C]O[18O]2(s) 3.70e-023 3.69e-023 7.39e-020 + Ca[14C][18O]3(s) 2.53e-026 2.43e-026 5.06e-023 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9875 permil + R(13C) 1.11635e-002 -1.4948 permil + R(14C) 5.90762e-015 0.5024 pmc + R(18O) H2O(l) 1.99520e-003 -4.989 permil + R(18O) OH- 1.92123e-003 -41.876 permil + R(18O) H3O+ 2.04133e-003 18.019 permil + R(13C) CO2(aq) 1.10836e-002 -8.6406 permil + R(14C) CO2(aq) 5.82331e-015 0.49523 pmc + R(18O) CO2(aq) 2.07916e-003 36.885 permil + R(18O) HCO3- 1.99520e-003 -4.989 permil + R(13C) HCO3- 1.11800e-002 -0.015926 permil + R(14C) HCO3- 5.92507e-015 0.50388 pmc + R(18O) CO3-2 1.99520e-003 -4.989 permil + R(13C) CO3-2 1.11640e-002 -1.451 permil + R(14C) CO3-2 5.90808e-015 0.50244 pmc + R(13C) CH4(aq) 1.10836e-002 -8.6406 permil + R(14C) CH4(aq) 5.82331e-015 0.49523 pmc + R(18O) Calcite 2.05264e-003 23.657 permil + R(13C) Calcite 1.12022e-002 1.9647 permil + R(14C) Calcite 5.94857e-015 0.50588 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.4417e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6468e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 1.9318e-011 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.1102e-011 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.519e-005 6.500e-005 + [14C] 3.450e-017 3.440e-017 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.097 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.529e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 25 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 1.822e-018 + CH4 1.822e-018 1.825e-018 -17.739 -17.739 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 2.333e-013 + H2 1.166e-013 1.168e-013 -12.933 -12.932 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.518 -66.517 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -68.917 -68.916 0.001 (0) +[13C](-4) 2.020e-020 + [13C]H4 2.020e-020 2.023e-020 -19.695 -19.694 0.001 (0) +[13C](4) 6.519e-005 + H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) + H[13C]O[18O]O- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-007 9.598e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.589e-008 4.597e-008 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.215e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) +[14C](-4) 1.061e-032 + [14C]H4 1.061e-032 1.063e-032 -31.974 -31.974 0.001 (0) +[14C](4) 3.450e-017 + H[14C]O3- 2.787e-017 2.550e-017 -16.555 -16.594 -0.039 (0) + [14C]O2 5.799e-018 5.808e-018 -17.237 -17.236 0.001 (0) + CaH[14C]O3+ 5.885e-019 5.398e-019 -18.230 -18.268 -0.037 (0) + H[14C][18O]O2- 5.560e-020 5.087e-020 -19.255 -19.294 -0.039 (0) + H[14C]O[18O]O- 5.560e-020 5.087e-020 -19.255 -19.294 -0.039 (0) + H[14C]O2[18O]- 5.560e-020 5.087e-020 -19.255 -19.294 -0.039 (0) + Ca[14C]O3 3.226e-020 3.231e-020 -19.491 -19.491 0.001 (0) + [14C]O[18O] 2.411e-020 2.415e-020 -19.618 -19.617 0.001 (0) + [14C]O3-2 1.655e-020 1.159e-020 -19.781 -19.936 -0.155 (0) + CaH[14C]O2[18O]+ 1.174e-021 1.077e-021 -20.930 -20.968 -0.037 (0) + CaH[14C][18O]O2+ 1.174e-021 1.077e-021 -20.930 -20.968 -0.037 (0) + CaH[14C]O[18O]O+ 1.174e-021 1.077e-021 -20.930 -20.968 -0.037 (0) + Ca[14C]O2[18O] 1.931e-022 1.934e-022 -21.714 -21.714 0.001 (0) + H[14C][18O]2O- 1.109e-022 1.015e-022 -21.955 -21.994 -0.039 (0) + H[14C][18O]O[18O]- 1.109e-022 1.015e-022 -21.955 -21.994 -0.039 (0) + H[14C]O[18O]2- 1.109e-022 1.015e-022 -21.955 -21.994 -0.039 (0) + [14C]O2[18O]-2 9.906e-023 6.939e-023 -22.004 -22.159 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -68.917 -68.916 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -71.918 -71.917 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.83 -19.69 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.13 -22.64 -1.50 [14C][18O]2 + [14C]H4(g) -29.11 -31.97 -2.86 [14C]H4 + [14C]O2(g) -15.77 -17.24 -1.47 [14C]O2 + [14C]O[18O](g) -18.15 -19.94 -1.79 [14C]O[18O] + [18O]2(g) -69.63 -71.92 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.30 -14.14 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.44 -8.74 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.23 -6.04 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.13 -11.44 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.88 -17.74 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.78 -12.93 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.62 -66.52 -2.89 O2 + O[18O](g) -66.32 -69.22 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 71. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 70. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 3.2000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 2.69e-018 2.69e-018 5.39e-015 + Ca[14C]O2[18O](s) 1.66e-020 1.66e-020 3.32e-017 + Ca[14C]O[18O]2(s) 3.40e-023 3.40e-023 6.81e-020 + Ca[14C][18O]3(s) 2.33e-026 2.23e-026 4.66e-023 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9873 permil + R(13C) 1.11636e-002 -1.4864 permil + R(14C) 5.44227e-015 0.46282 pmc + R(18O) H2O(l) 1.99520e-003 -4.9889 permil + R(18O) OH- 1.92123e-003 -41.876 permil + R(18O) H3O+ 2.04133e-003 18.019 permil + R(13C) CO2(aq) 1.10837e-002 -8.6323 permil + R(14C) CO2(aq) 5.36459e-015 0.45622 pmc + R(18O) CO2(aq) 2.07916e-003 36.885 permil + R(18O) HCO3- 1.99520e-003 -4.9889 permil + R(13C) HCO3- 1.11801e-002 -0.0075245 permil + R(14C) HCO3- 5.45834e-015 0.46419 pmc + R(18O) CO3-2 1.99520e-003 -4.9889 permil + R(13C) CO3-2 1.11641e-002 -1.4426 permil + R(14C) CO3-2 5.44269e-015 0.46286 pmc + R(13C) CH4(aq) 1.10837e-002 -8.6323 permil + R(14C) CH4(aq) 5.36459e-015 0.45622 pmc + R(18O) Calcite 2.05264e-003 23.658 permil + R(13C) Calcite 1.12023e-002 1.9731 permil + R(14C) Calcite 5.47999e-015 0.46603 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.4401e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5928e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.1102e-011 0 +Alpha 14C CH4(aq)/CO2(aq) 1 3.3307e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.519e-005 6.500e-005 + [14C] 3.178e-017 3.169e-017 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.106 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.509e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 25 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 2.149e-018 + CH4 2.149e-018 2.153e-018 -17.668 -17.667 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 2.431e-013 + H2 1.216e-013 1.218e-013 -12.915 -12.914 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.554 -66.553 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -68.953 -68.952 0.001 (0) +[13C](-4) 2.382e-020 + [13C]H4 2.382e-020 2.386e-020 -19.623 -19.622 0.001 (0) +[13C](4) 6.519e-005 + H[13C]O3- 5.258e-005 4.811e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) + CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) +[14C](-4) 1.153e-032 + [14C]H4 1.153e-032 1.155e-032 -31.938 -31.937 0.001 (0) +[14C](4) 3.178e-017 + H[14C]O3- 2.567e-017 2.349e-017 -16.591 -16.629 -0.039 (0) + [14C]O2 5.342e-018 5.351e-018 -17.272 -17.272 0.001 (0) + CaH[14C]O3+ 5.421e-019 4.973e-019 -18.266 -18.303 -0.037 (0) + H[14C][18O]O2- 5.122e-020 4.686e-020 -19.291 -19.329 -0.039 (0) + H[14C]O[18O]O- 5.122e-020 4.686e-020 -19.291 -19.329 -0.039 (0) + H[14C]O2[18O]- 5.122e-020 4.686e-020 -19.291 -19.329 -0.039 (0) + Ca[14C]O3 2.972e-020 2.977e-020 -19.527 -19.526 0.001 (0) + [14C]O[18O] 2.221e-020 2.225e-020 -19.653 -19.653 0.001 (0) + [14C]O3-2 1.525e-020 1.068e-020 -19.817 -19.971 -0.155 (0) + CaH[14C]O2[18O]+ 1.082e-021 9.922e-022 -20.966 -21.003 -0.037 (0) + CaH[14C][18O]O2+ 1.082e-021 9.922e-022 -20.966 -21.003 -0.037 (0) + CaH[14C]O[18O]O+ 1.082e-021 9.922e-022 -20.966 -21.003 -0.037 (0) + Ca[14C]O2[18O] 1.779e-022 1.782e-022 -21.750 -21.749 0.001 (0) + H[14C][18O]O[18O]- 1.022e-022 9.350e-023 -21.991 -22.029 -0.039 (0) + H[14C]O[18O]2- 1.022e-022 9.350e-023 -21.991 -22.029 -0.039 (0) + H[14C][18O]2O- 1.022e-022 9.350e-023 -21.991 -22.029 -0.039 (0) + [14C]O2[18O]-2 9.125e-023 6.393e-023 -22.040 -22.194 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -68.953 -68.952 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -71.954 -71.953 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.76 -19.62 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.17 -22.67 -1.50 [14C][18O]2 + [14C]H4(g) -29.08 -31.94 -2.86 [14C]H4 + [14C]O2(g) -15.80 -17.27 -1.47 [14C]O2 + [14C]O[18O](g) -18.18 -19.97 -1.79 [14C]O[18O] + [18O]2(g) -69.66 -71.95 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.33 -14.18 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.48 -8.78 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.27 -6.08 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.17 -11.48 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.81 -17.67 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.76 -12.91 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.66 -66.55 -2.89 O2 + O[18O](g) -66.36 -69.25 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 72. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 71. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 3.2500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 2.48e-018 2.48e-018 4.96e-015 + Ca[14C]O2[18O](s) 1.53e-020 1.53e-020 3.06e-017 + Ca[14C]O[18O]2(s) 3.14e-023 3.14e-023 6.27e-020 + Ca[14C][18O]3(s) 2.15e-026 2.05e-026 4.29e-023 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9872 permil + R(13C) 1.11637e-002 -1.4786 permil + R(14C) 5.01357e-015 0.42636 pmc + R(18O) H2O(l) 1.99520e-003 -4.9887 permil + R(18O) OH- 1.92123e-003 -41.876 permil + R(18O) H3O+ 2.04133e-003 18.019 permil + R(13C) CO2(aq) 1.10838e-002 -8.6246 permil + R(14C) CO2(aq) 4.94201e-015 0.42028 pmc + R(18O) CO2(aq) 2.07916e-003 36.885 permil + R(18O) HCO3- 1.99520e-003 -4.9887 permil + R(13C) HCO3- 1.11802e-002 0.00021708 permil + R(14C) HCO3- 5.02838e-015 0.42762 pmc + R(18O) CO3-2 1.99520e-003 -4.9887 permil + R(13C) CO3-2 1.11642e-002 -1.4349 permil + R(14C) CO3-2 5.01395e-015 0.4264 pmc + R(13C) CH4(aq) 1.10838e-002 -8.6246 permil + R(14C) CH4(aq) 4.94201e-015 0.42028 pmc + R(18O) Calcite 2.05264e-003 23.658 permil + R(13C) Calcite 1.12023e-002 1.9809 permil + R(14C) Calcite 5.04831e-015 0.42932 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.218e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6877e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 3.9968e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.1102e-013 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.519e-005 6.500e-005 + [14C] 2.928e-017 2.919e-017 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.099 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.507e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 25 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 1.889e-018 + CH4 1.889e-018 1.892e-018 -17.724 -17.723 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 2.354e-013 + H2 1.177e-013 1.179e-013 -12.929 -12.928 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.526 -66.525 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -68.924 -68.924 0.001 (0) +[13C](-4) 2.094e-020 + [13C]H4 2.094e-020 2.097e-020 -19.679 -19.678 0.001 (0) +[13C](4) 6.519e-005 + H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) +[14C](-4) 9.336e-033 + [14C]H4 9.336e-033 9.352e-033 -32.030 -32.029 0.001 (0) +[14C](4) 2.928e-017 + H[14C]O3- 2.365e-017 2.164e-017 -16.626 -16.665 -0.039 (0) + [14C]O2 4.921e-018 4.929e-018 -17.308 -17.307 0.001 (0) + CaH[14C]O3+ 4.994e-019 4.581e-019 -18.302 -18.339 -0.037 (0) + H[14C][18O]O2- 4.719e-020 4.317e-020 -19.326 -19.365 -0.039 (0) + H[14C]O[18O]O- 4.719e-020 4.317e-020 -19.326 -19.365 -0.039 (0) + H[14C]O2[18O]- 4.719e-020 4.317e-020 -19.326 -19.365 -0.039 (0) + Ca[14C]O3 2.738e-020 2.742e-020 -19.563 -19.562 0.001 (0) + [14C]O[18O] 2.046e-020 2.050e-020 -19.689 -19.688 0.001 (0) + [14C]O3-2 1.404e-020 9.839e-021 -19.852 -20.007 -0.155 (0) + CaH[14C]O2[18O]+ 9.964e-022 9.141e-022 -21.002 -21.039 -0.037 (0) + CaH[14C][18O]O2+ 9.964e-022 9.141e-022 -21.002 -21.039 -0.037 (0) + CaH[14C]O[18O]O+ 9.964e-022 9.141e-022 -21.002 -21.039 -0.037 (0) + Ca[14C]O2[18O] 1.639e-022 1.641e-022 -21.785 -21.785 0.001 (0) + H[14C]O[18O]2- 9.415e-023 8.613e-023 -22.026 -22.065 -0.039 (0) + H[14C][18O]2O- 9.415e-023 8.613e-023 -22.026 -22.065 -0.039 (0) + H[14C][18O]O[18O]- 9.415e-023 8.613e-023 -22.026 -22.065 -0.039 (0) + [14C]O2[18O]-2 8.407e-023 5.889e-023 -22.075 -22.230 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -68.924 -68.924 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -71.926 -71.925 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.82 -19.68 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.20 -22.71 -1.50 [14C][18O]2 + [14C]H4(g) -29.17 -32.03 -2.86 [14C]H4 + [14C]O2(g) -15.84 -17.31 -1.47 [14C]O2 + [14C]O[18O](g) -18.22 -20.01 -1.79 [14C]O[18O] + [18O]2(g) -69.63 -71.92 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.37 -14.21 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.51 -8.81 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.30 -6.11 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.20 -11.51 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.86 -17.72 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.78 -12.93 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.63 -66.52 -2.89 O2 + O[18O](g) -66.33 -69.22 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 73. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 72. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 3.3000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 2.29e-018 2.29e-018 4.57e-015 + Ca[14C]O2[18O](s) 1.41e-020 1.41e-020 2.81e-017 + Ca[14C]O[18O]2(s) 2.89e-023 2.89e-023 5.78e-020 + Ca[14C][18O]3(s) 1.98e-026 1.88e-026 3.95e-023 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9871 permil + R(13C) 1.11637e-002 -1.4715 permil + R(14C) 4.61864e-015 0.39278 pmc + R(18O) H2O(l) 1.99520e-003 -4.9886 permil + R(18O) OH- 1.92123e-003 -41.876 permil + R(18O) H3O+ 2.04133e-003 18.019 permil + R(13C) CO2(aq) 1.10839e-002 -8.6176 permil + R(14C) CO2(aq) 4.55272e-015 0.38717 pmc + R(18O) CO2(aq) 2.07916e-003 36.886 permil + R(18O) HCO3- 1.99520e-003 -4.9886 permil + R(13C) HCO3- 1.11803e-002 0.0073508 permil + R(14C) HCO3- 4.63228e-015 0.39394 pmc + R(18O) CO3-2 1.99520e-003 -4.9886 permil + R(13C) CO3-2 1.11642e-002 -1.4277 permil + R(14C) CO3-2 4.61899e-015 0.39281 pmc + R(13C) CH4(aq) 1.10839e-002 -8.6176 permil + R(14C) CH4(aq) 4.55272e-015 0.38717 pmc + R(18O) Calcite 2.05264e-003 23.658 permil + R(13C) Calcite 1.12024e-002 1.988 permil + R(14C) Calcite 4.65065e-015 0.3955 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.7764e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6815e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 4.2188e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.2101e-011 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.519e-005 6.500e-005 + [14C] 2.697e-017 2.689e-017 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.071 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.510e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 26 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 1.132e-018 + CH4 1.132e-018 1.134e-018 -17.946 -17.945 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 2.071e-013 + H2 1.036e-013 1.037e-013 -12.985 -12.984 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.414 -66.414 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -68.813 -68.813 0.001 (0) +[13C](-4) 1.255e-020 + [13C]H4 1.255e-020 1.257e-020 -19.901 -19.901 0.001 (0) +[13C](4) 6.519e-005 + H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) +[14C](-4) 5.154e-033 + [14C]H4 5.154e-033 5.162e-033 -32.288 -32.287 0.001 (0) +[14C](4) 2.697e-017 + H[14C]O3- 2.179e-017 1.993e-017 -16.662 -16.700 -0.039 (0) + [14C]O2 4.534e-018 4.541e-018 -17.344 -17.343 0.001 (0) + CaH[14C]O3+ 4.601e-019 4.220e-019 -18.337 -18.375 -0.037 (0) + H[14C][18O]O2- 4.347e-020 3.977e-020 -19.362 -19.400 -0.039 (0) + H[14C]O[18O]O- 4.347e-020 3.977e-020 -19.362 -19.400 -0.039 (0) + H[14C]O2[18O]- 4.347e-020 3.977e-020 -19.362 -19.400 -0.039 (0) + Ca[14C]O3 2.522e-020 2.526e-020 -19.598 -19.598 0.001 (0) + [14C]O[18O] 1.885e-020 1.888e-020 -19.725 -19.724 0.001 (0) + [14C]O3-2 1.294e-020 9.064e-021 -19.888 -20.043 -0.155 (0) + CaH[14C]O2[18O]+ 9.180e-022 8.421e-022 -21.037 -21.075 -0.037 (0) + CaH[14C][18O]O2+ 9.180e-022 8.421e-022 -21.037 -21.075 -0.037 (0) + CaH[14C]O[18O]O+ 9.180e-022 8.421e-022 -21.037 -21.075 -0.037 (0) + Ca[14C]O2[18O] 1.510e-022 1.512e-022 -21.821 -21.820 0.001 (0) + H[14C][18O]2O- 8.673e-023 7.935e-023 -22.062 -22.100 -0.039 (0) + H[14C][18O]O[18O]- 8.673e-023 7.935e-023 -22.062 -22.100 -0.039 (0) + H[14C]O[18O]2- 8.673e-023 7.935e-023 -22.062 -22.100 -0.039 (0) + [14C]O2[18O]-2 7.744e-023 5.425e-023 -22.111 -22.266 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -68.813 -68.813 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -71.814 -71.814 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -17.04 -19.90 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.24 -22.74 -1.50 [14C][18O]2 + [14C]H4(g) -29.43 -32.29 -2.86 [14C]H4 + [14C]O2(g) -15.87 -17.34 -1.47 [14C]O2 + [14C]O[18O](g) -18.26 -20.04 -1.79 [14C]O[18O] + [18O]2(g) -69.52 -71.81 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.40 -14.25 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.55 -8.85 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.34 -6.15 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.24 -11.55 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -15.09 -17.95 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.83 -12.98 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.52 -66.41 -2.89 O2 + O[18O](g) -66.22 -69.11 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 74. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 73. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 3.3500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 2.11e-018 2.11e-018 4.21e-015 + Ca[14C]O2[18O](s) 1.30e-020 1.30e-020 2.59e-017 + Ca[14C]O[18O]2(s) 2.66e-023 2.66e-023 5.32e-020 + Ca[14C][18O]3(s) 1.82e-026 1.72e-026 3.64e-023 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9869 permil + R(13C) 1.11638e-002 -1.4649 permil + R(14C) 4.25482e-015 0.36184 pmc + R(18O) H2O(l) 1.99520e-003 -4.9884 permil + R(18O) OH- 1.92123e-003 -41.876 permil + R(18O) H3O+ 2.04133e-003 18.019 permil + R(13C) CO2(aq) 1.10839e-002 -8.611 permil + R(14C) CO2(aq) 4.19409e-015 0.35667 pmc + R(18O) CO2(aq) 2.07916e-003 36.886 permil + R(18O) HCO3- 1.99520e-003 -4.9884 permil + R(13C) HCO3- 1.11804e-002 0.013924 permil + R(14C) HCO3- 4.26738e-015 0.36291 pmc + R(18O) CO3-2 1.99520e-003 -4.9884 permil + R(13C) CO3-2 1.11643e-002 -1.4212 permil + R(14C) CO3-2 4.25515e-015 0.36187 pmc + R(13C) CH4(aq) 1.10839e-002 -8.611 permil + R(14C) CH4(aq) 4.19409e-015 0.35667 pmc + R(18O) Calcite 2.05264e-003 23.658 permil + R(13C) Calcite 1.12025e-002 1.9946 permil + R(14C) Calcite 4.28431e-015 0.36435 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -8.8818e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5331e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -4.996e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -2.9976e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.519e-005 6.500e-005 + [14C] 2.485e-017 2.477e-017 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.008 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.534e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 25 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 3.542e-019 + CH4 3.542e-019 3.548e-019 -18.451 -18.450 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 1.549e-013 + H2 7.745e-014 7.758e-014 -13.111 -13.110 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.162 -66.161 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -68.561 -68.560 0.001 (0) +[13C](-4) 3.926e-021 + [13C]H4 3.926e-021 3.932e-021 -20.406 -20.405 0.001 (0) +[13C](4) 6.519e-005 + H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) + CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) +[14C](-4) 1.485e-033 + [14C]H4 1.485e-033 1.488e-033 -32.828 -32.827 0.001 (0) +[14C](4) 2.485e-017 + H[14C]O3- 2.007e-017 1.836e-017 -16.697 -16.736 -0.039 (0) + [14C]O2 4.176e-018 4.183e-018 -17.379 -17.378 0.001 (0) + CaH[14C]O3+ 4.238e-019 3.888e-019 -18.373 -18.410 -0.037 (0) + H[14C][18O]O2- 4.005e-020 3.664e-020 -19.397 -19.436 -0.039 (0) + H[14C]O[18O]O- 4.005e-020 3.664e-020 -19.397 -19.436 -0.039 (0) + H[14C]O2[18O]- 4.005e-020 3.664e-020 -19.397 -19.436 -0.039 (0) + Ca[14C]O3 2.324e-020 2.327e-020 -19.634 -19.633 0.001 (0) + [14C]O[18O] 1.737e-020 1.740e-020 -19.760 -19.760 0.001 (0) + [14C]O3-2 1.192e-020 8.350e-021 -19.924 -20.078 -0.155 (0) + CaH[14C]O2[18O]+ 8.456e-022 7.757e-022 -21.073 -21.110 -0.037 (0) + CaH[14C][18O]O2+ 8.456e-022 7.757e-022 -21.073 -21.110 -0.037 (0) + CaH[14C]O[18O]O+ 8.456e-022 7.757e-022 -21.073 -21.110 -0.037 (0) + Ca[14C]O2[18O] 1.391e-022 1.393e-022 -21.857 -21.856 0.001 (0) + H[14C][18O]O[18O]- 7.990e-023 7.310e-023 -22.097 -22.136 -0.039 (0) + H[14C]O[18O]2- 7.990e-023 7.310e-023 -22.097 -22.136 -0.039 (0) + H[14C][18O]2O- 7.990e-023 7.310e-023 -22.097 -22.136 -0.039 (0) + [14C]O2[18O]-2 7.134e-023 4.998e-023 -22.147 -22.301 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -68.561 -68.560 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -71.562 -71.561 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -17.55 -20.41 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.27 -22.78 -1.50 [14C][18O]2 + [14C]H4(g) -29.97 -32.83 -2.86 [14C]H4 + [14C]O2(g) -15.91 -17.38 -1.47 [14C]O2 + [14C]O[18O](g) -18.29 -20.08 -1.79 [14C]O[18O] + [18O]2(g) -69.27 -71.56 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.44 -14.28 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.59 -8.88 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.38 -6.18 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.27 -11.58 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -15.59 -18.45 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.96 -13.11 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.27 -66.16 -2.89 O2 + O[18O](g) -65.97 -68.86 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 75. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 74. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 3.4000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 1.94e-018 1.94e-018 3.88e-015 + Ca[14C]O2[18O](s) 1.19e-020 1.19e-020 2.39e-017 + Ca[14C]O[18O]2(s) 2.45e-023 2.45e-023 4.90e-020 + Ca[14C][18O]3(s) 1.68e-026 1.58e-026 3.35e-023 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9868 permil + R(13C) 1.11639e-002 -1.4589 permil + R(14C) 3.91966e-015 0.33334 pmc + R(18O) H2O(l) 1.99520e-003 -4.9883 permil + R(18O) OH- 1.92123e-003 -41.876 permil + R(18O) H3O+ 2.04133e-003 18.02 permil + R(13C) CO2(aq) 1.10840e-002 -8.605 permil + R(14C) CO2(aq) 3.86371e-015 0.32858 pmc + R(18O) CO2(aq) 2.07916e-003 36.886 permil + R(18O) HCO3- 1.99520e-003 -4.9883 permil + R(13C) HCO3- 1.11804e-002 0.019982 permil + R(14C) HCO3- 3.93123e-015 0.33432 pmc + R(18O) CO3-2 1.99520e-003 -4.9883 permil + R(13C) CO3-2 1.11644e-002 -1.4151 permil + R(14C) CO3-2 3.91996e-015 0.33336 pmc + R(13C) CH4(aq) 1.10840e-002 -8.605 permil + R(14C) CH4(aq) 3.86371e-015 0.32858 pmc + R(18O) Calcite 2.05264e-003 23.658 permil + R(13C) Calcite 1.12026e-002 2.0007 permil + R(14C) Calcite 3.94682e-015 0.33565 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.4409e-013 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6157e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 2.8866e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 2.8866e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.519e-005 6.500e-005 + [14C] 2.289e-017 2.282e-017 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.066 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.542e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 27 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 1.037e-018 + CH4 1.037e-018 1.039e-018 -17.984 -17.983 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 2.026e-013 + H2 1.013e-013 1.015e-013 -12.994 -12.994 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.395 -66.395 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -68.794 -68.794 0.001 (0) +[13C](-4) 1.150e-020 + [13C]H4 1.150e-020 1.152e-020 -19.939 -19.939 0.001 (0) +[13C](4) 6.519e-005 + H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.955 -5.992 -0.037 (0) + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) +[14C](-4) 4.008e-033 + [14C]H4 4.008e-033 4.014e-033 -32.397 -32.396 0.001 (0) +[14C](4) 2.289e-017 + H[14C]O3- 1.849e-017 1.692e-017 -16.733 -16.772 -0.039 (0) + [14C]O2 3.847e-018 3.854e-018 -17.415 -17.414 0.001 (0) + CaH[14C]O3+ 3.905e-019 3.582e-019 -18.408 -18.446 -0.037 (0) + H[14C][18O]O2- 3.689e-020 3.375e-020 -19.433 -19.472 -0.039 (0) + H[14C]O[18O]O- 3.689e-020 3.375e-020 -19.433 -19.472 -0.039 (0) + H[14C]O2[18O]- 3.689e-020 3.375e-020 -19.433 -19.472 -0.039 (0) + Ca[14C]O3 2.140e-020 2.144e-020 -19.669 -19.669 0.001 (0) + [14C]O[18O] 1.600e-020 1.603e-020 -19.796 -19.795 0.001 (0) + [14C]O3-2 1.098e-020 7.692e-021 -19.959 -20.114 -0.155 (0) + CaH[14C]O2[18O]+ 7.790e-022 7.146e-022 -21.108 -21.146 -0.037 (0) + CaH[14C][18O]O2+ 7.790e-022 7.146e-022 -21.108 -21.146 -0.037 (0) + CaH[14C]O[18O]O+ 7.790e-022 7.146e-022 -21.108 -21.146 -0.037 (0) + Ca[14C]O2[18O] 1.281e-022 1.283e-022 -21.892 -21.892 0.001 (0) + H[14C]O[18O]2- 7.361e-023 6.734e-023 -22.133 -22.172 -0.039 (0) + H[14C][18O]2O- 7.361e-023 6.734e-023 -22.133 -22.172 -0.039 (0) + H[14C][18O]O[18O]- 7.361e-023 6.734e-023 -22.133 -22.172 -0.039 (0) + [14C]O2[18O]-2 6.572e-023 4.604e-023 -22.182 -22.337 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -68.794 -68.794 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -71.795 -71.795 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -17.08 -19.94 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.31 -22.81 -1.50 [14C][18O]2 + [14C]H4(g) -29.54 -32.40 -2.86 [14C]H4 + [14C]O2(g) -15.95 -17.41 -1.47 [14C]O2 + [14C]O[18O](g) -18.33 -20.11 -1.79 [14C]O[18O] + [18O]2(g) -69.50 -71.79 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.47 -14.32 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.62 -8.92 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.41 -6.22 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.31 -11.62 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -15.12 -17.98 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.84 -12.99 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.50 -66.39 -2.89 O2 + O[18O](g) -66.20 -69.09 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 76. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 75. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 3.4500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 1.79e-018 1.79e-018 3.57e-015 + Ca[14C]O2[18O](s) 1.10e-020 1.10e-020 2.20e-017 + Ca[14C]O[18O]2(s) 2.26e-023 2.26e-023 4.52e-020 + Ca[14C][18O]3(s) 1.55e-026 1.45e-026 3.09e-023 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9867 permil + R(13C) 1.11640e-002 -1.4533 permil + R(14C) 3.61090e-015 0.30708 pmc + R(18O) H2O(l) 1.99520e-003 -4.9882 permil + R(18O) OH- 1.92123e-003 -41.876 permil + R(18O) H3O+ 2.04133e-003 18.02 permil + R(13C) CO2(aq) 1.10841e-002 -8.5995 permil + R(14C) CO2(aq) 3.55936e-015 0.3027 pmc + R(18O) CO2(aq) 2.07916e-003 36.886 permil + R(18O) HCO3- 1.99520e-003 -4.9882 permil + R(13C) HCO3- 1.11805e-002 0.025563 permil + R(14C) HCO3- 3.62156e-015 0.30799 pmc + R(18O) CO3-2 1.99520e-003 -4.9882 permil + R(13C) CO3-2 1.11644e-002 -1.4096 permil + R(14C) CO3-2 3.61117e-015 0.3071 pmc + R(13C) CH4(aq) 1.10841e-002 -8.5995 permil + R(14C) CH4(aq) 3.55936e-015 0.3027 pmc + R(18O) Calcite 2.05264e-003 23.658 permil + R(13C) Calcite 1.12026e-002 2.0063 permil + R(14C) Calcite 3.63592e-015 0.30921 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6863e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.2212e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 4.885e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.520e-005 6.500e-005 + [14C] 2.109e-017 2.103e-017 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.107 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.551e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 27 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 2.211e-018 + CH4 2.211e-018 2.215e-018 -17.655 -17.655 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 2.449e-013 + H2 1.224e-013 1.226e-013 -12.912 -12.911 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.560 -66.559 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -68.959 -68.958 0.001 (0) +[13C](-4) 2.451e-020 + [13C]H4 2.451e-020 2.455e-020 -19.611 -19.610 0.001 (0) +[13C](4) 6.520e-005 + H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) +[14C](-4) 7.869e-033 + [14C]H4 7.869e-033 7.882e-033 -32.104 -32.103 0.001 (0) +[14C](4) 2.109e-017 + H[14C]O3- 1.703e-017 1.558e-017 -16.769 -16.807 -0.039 (0) + [14C]O2 3.544e-018 3.550e-018 -17.450 -17.450 0.001 (0) + CaH[14C]O3+ 3.597e-019 3.300e-019 -18.444 -18.482 -0.037 (0) + H[14C][18O]O2- 3.399e-020 3.109e-020 -19.469 -19.507 -0.039 (0) + H[14C]O[18O]O- 3.399e-020 3.109e-020 -19.469 -19.507 -0.039 (0) + H[14C]O2[18O]- 3.399e-020 3.109e-020 -19.469 -19.507 -0.039 (0) + Ca[14C]O3 1.972e-020 1.975e-020 -19.705 -19.704 0.001 (0) + [14C]O[18O] 1.474e-020 1.476e-020 -19.832 -19.831 0.001 (0) + [14C]O3-2 1.012e-020 7.086e-021 -19.995 -20.150 -0.155 (0) + CaH[14C]O2[18O]+ 7.177e-022 6.583e-022 -21.144 -21.182 -0.037 (0) + CaH[14C][18O]O2+ 7.177e-022 6.583e-022 -21.144 -21.182 -0.037 (0) + CaH[14C]O[18O]O+ 7.177e-022 6.583e-022 -21.144 -21.182 -0.037 (0) + Ca[14C]O2[18O] 1.180e-022 1.182e-022 -21.928 -21.927 0.001 (0) + H[14C][18O]2O- 6.781e-023 6.204e-023 -22.169 -22.207 -0.039 (0) + H[14C][18O]O[18O]- 6.781e-023 6.204e-023 -22.169 -22.207 -0.039 (0) + H[14C]O[18O]2- 6.781e-023 6.204e-023 -22.169 -22.207 -0.039 (0) + [14C]O2[18O]-2 6.055e-023 4.242e-023 -22.218 -22.372 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -68.959 -68.958 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -71.960 -71.959 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.75 -19.61 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.35 -22.85 -1.50 [14C][18O]2 + [14C]H4(g) -29.24 -32.10 -2.86 [14C]H4 + [14C]O2(g) -15.98 -17.45 -1.47 [14C]O2 + [14C]O[18O](g) -18.36 -20.15 -1.79 [14C]O[18O] + [18O]2(g) -69.67 -71.96 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.51 -14.36 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.66 -8.96 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.45 -6.26 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.35 -11.66 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.79 -17.65 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.76 -12.91 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.67 -66.56 -2.89 O2 + O[18O](g) -66.37 -69.26 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 77. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 76. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 3.5000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 1.65e-018 1.65e-018 3.29e-015 + Ca[14C]O2[18O](s) 1.01e-020 1.01e-020 2.03e-017 + Ca[14C]O[18O]2(s) 2.08e-023 2.08e-023 4.16e-020 + Ca[14C][18O]3(s) 1.42e-026 1.32e-026 2.85e-023 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9865 permil + R(13C) 1.11640e-002 -1.4482 permil + R(14C) 3.32646e-015 0.28289 pmc + R(18O) H2O(l) 1.99520e-003 -4.988 permil + R(18O) OH- 1.92123e-003 -41.875 permil + R(18O) H3O+ 2.04133e-003 18.02 permil + R(13C) CO2(aq) 1.10841e-002 -8.5944 permil + R(14C) CO2(aq) 3.27898e-015 0.27885 pmc + R(18O) CO2(aq) 2.07916e-003 36.886 permil + R(18O) HCO3- 1.99520e-003 -4.988 permil + R(13C) HCO3- 1.11805e-002 0.030707 permil + R(14C) HCO3- 3.33628e-015 0.28372 pmc + R(18O) CO3-2 1.99520e-003 -4.988 permil + R(13C) CO3-2 1.11645e-002 -1.4044 permil + R(14C) CO3-2 3.32671e-015 0.28291 pmc + R(13C) CH4(aq) 1.10841e-002 -8.5944 permil + R(14C) CH4(aq) 3.27898e-015 0.27885 pmc + R(18O) Calcite 2.05264e-003 23.658 permil + R(13C) Calcite 1.12027e-002 2.0114 permil + R(14C) Calcite 3.34951e-015 0.28485 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.218e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7828e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 1.4211e-011 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.0436e-011 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.520e-005 6.501e-005 + [14C] 1.943e-017 1.937e-017 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.122 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.551e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 24 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 2.905e-018 + CH4 2.905e-018 2.910e-018 -17.537 -17.536 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 2.621e-013 + H2 1.311e-013 1.313e-013 -12.882 -12.882 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.619 -66.618 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -69.018 -69.017 0.001 (0) +[13C](-4) 3.220e-020 + [13C]H4 3.220e-020 3.225e-020 -19.492 -19.491 0.001 (0) +[13C](4) 6.520e-005 + H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.338 0.001 (0) + [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) + CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) +[14C](-4) 9.525e-033 + [14C]H4 9.525e-033 9.540e-033 -32.021 -32.020 0.001 (0) +[14C](4) 1.943e-017 + H[14C]O3- 1.569e-017 1.436e-017 -16.804 -16.843 -0.039 (0) + [14C]O2 3.265e-018 3.271e-018 -17.486 -17.485 0.001 (0) + CaH[14C]O3+ 3.314e-019 3.040e-019 -18.480 -18.517 -0.037 (0) + H[14C][18O]O2- 3.131e-020 2.864e-020 -19.504 -19.543 -0.039 (0) + H[14C]O[18O]O- 3.131e-020 2.864e-020 -19.504 -19.543 -0.039 (0) + H[14C]O2[18O]- 3.131e-020 2.864e-020 -19.504 -19.543 -0.039 (0) + Ca[14C]O3 1.817e-020 1.820e-020 -19.741 -19.740 0.001 (0) + [14C]O[18O] 1.358e-020 1.360e-020 -19.867 -19.866 0.001 (0) + [14C]O3-2 9.319e-021 6.528e-021 -20.031 -20.185 -0.155 (0) + CaH[14C]O2[18O]+ 6.611e-022 6.065e-022 -21.180 -21.217 -0.037 (0) + CaH[14C][18O]O2+ 6.611e-022 6.065e-022 -21.180 -21.217 -0.037 (0) + CaH[14C]O[18O]O+ 6.611e-022 6.065e-022 -21.180 -21.217 -0.037 (0) + Ca[14C]O2[18O] 1.087e-022 1.089e-022 -21.964 -21.963 0.001 (0) + H[14C][18O]O[18O]- 6.247e-023 5.715e-023 -22.204 -22.243 -0.039 (0) + H[14C]O[18O]2- 6.247e-023 5.715e-023 -22.204 -22.243 -0.039 (0) + H[14C][18O]2O- 6.247e-023 5.715e-023 -22.204 -22.243 -0.039 (0) + [14C]O2[18O]-2 5.578e-023 3.907e-023 -22.254 -22.408 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -69.018 -69.017 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -72.019 -72.018 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.63 -19.49 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.38 -22.89 -1.50 [14C][18O]2 + [14C]H4(g) -29.16 -32.02 -2.86 [14C]H4 + [14C]O2(g) -16.02 -17.49 -1.47 [14C]O2 + [14C]O[18O](g) -18.40 -20.19 -1.79 [14C]O[18O] + [18O]2(g) -69.73 -72.02 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.55 -14.39 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.69 -8.99 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.48 -6.29 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.38 -11.69 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.68 -17.54 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.73 -12.88 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.73 -66.62 -2.89 O2 + O[18O](g) -66.43 -69.32 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 78. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 77. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 3.5500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 1.52e-018 1.52e-018 3.03e-015 + Ca[14C]O2[18O](s) 9.34e-021 9.34e-021 1.87e-017 + Ca[14C]O[18O]2(s) 1.92e-023 1.92e-023 3.83e-020 + Ca[14C][18O]3(s) 1.31e-026 1.21e-026 2.62e-023 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9864 permil + R(13C) 1.11641e-002 -1.4435 permil + R(14C) 3.06443e-015 0.26061 pmc + R(18O) H2O(l) 1.99520e-003 -4.9879 permil + R(18O) OH- 1.92123e-003 -41.875 permil + R(18O) H3O+ 2.04133e-003 18.02 permil + R(13C) CO2(aq) 1.10842e-002 -8.5897 permil + R(14C) CO2(aq) 3.02069e-015 0.25689 pmc + R(18O) CO2(aq) 2.07916e-003 36.886 permil + R(18O) HCO3- 1.99520e-003 -4.9879 permil + R(13C) HCO3- 1.11806e-002 0.035447 permil + R(14C) HCO3- 3.07348e-015 0.26138 pmc + R(18O) CO3-2 1.99520e-003 -4.9879 permil + R(13C) CO3-2 1.11646e-002 -1.3997 permil + R(14C) CO3-2 3.06466e-015 0.26063 pmc + R(13C) CH4(aq) 1.10842e-002 -8.5897 permil + R(14C) CH4(aq) 3.02069e-015 0.25689 pmc + R(18O) Calcite 2.05264e-003 23.659 permil + R(13C) Calcite 1.12027e-002 2.0162 permil + R(14C) Calcite 3.08566e-015 0.26241 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.3299e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6711e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 2.8866e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -8.8818e-013 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.520e-005 6.501e-005 + [14C] 1.790e-017 1.784e-017 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.192 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.555e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 26 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 1.049e-017 + CH4 1.049e-017 1.050e-017 -16.979 -16.979 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 3.613e-013 + H2 1.807e-013 1.810e-013 -12.743 -12.742 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.898 -66.897 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -69.297 -69.296 0.001 (0) +[13C](-4) 1.162e-019 + [13C]H4 1.162e-019 1.164e-019 -18.935 -18.934 0.001 (0) +[13C](4) 6.520e-005 + H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) +[14C](-4) 3.167e-032 + [14C]H4 3.167e-032 3.173e-032 -31.499 -31.499 0.001 (0) +[14C](4) 1.790e-017 + H[14C]O3- 1.446e-017 1.323e-017 -16.840 -16.879 -0.039 (0) + [14C]O2 3.008e-018 3.013e-018 -17.522 -17.521 0.001 (0) + CaH[14C]O3+ 3.053e-019 2.800e-019 -18.515 -18.553 -0.037 (0) + H[14C][18O]O2- 2.884e-020 2.639e-020 -19.540 -19.579 -0.039 (0) + H[14C]O[18O]O- 2.884e-020 2.639e-020 -19.540 -19.579 -0.039 (0) + H[14C]O2[18O]- 2.884e-020 2.639e-020 -19.540 -19.579 -0.039 (0) + Ca[14C]O3 1.673e-020 1.676e-020 -19.776 -19.776 0.001 (0) + [14C]O[18O] 1.251e-020 1.253e-020 -19.903 -19.902 0.001 (0) + [14C]O3-2 8.585e-021 6.014e-021 -20.066 -20.221 -0.155 (0) + CaH[14C]O2[18O]+ 6.091e-022 5.587e-022 -21.215 -21.253 -0.037 (0) + CaH[14C][18O]O2+ 6.091e-022 5.587e-022 -21.215 -21.253 -0.037 (0) + CaH[14C]O[18O]O+ 6.091e-022 5.587e-022 -21.215 -21.253 -0.037 (0) + Ca[14C]O2[18O] 1.002e-022 1.003e-022 -21.999 -21.999 0.001 (0) + H[14C]O[18O]2- 5.755e-023 5.265e-023 -22.240 -22.279 -0.039 (0) + H[14C][18O]2O- 5.755e-023 5.265e-023 -22.240 -22.279 -0.039 (0) + H[14C][18O]O[18O]- 5.755e-023 5.265e-023 -22.240 -22.279 -0.039 (0) + [14C]O2[18O]-2 5.138e-023 3.600e-023 -22.289 -22.444 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -69.297 -69.296 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -72.298 -72.297 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.07 -18.93 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.42 -22.92 -1.50 [14C][18O]2 + [14C]H4(g) -28.64 -31.50 -2.86 [14C]H4 + [14C]O2(g) -16.05 -17.52 -1.47 [14C]O2 + [14C]O[18O](g) -18.43 -20.22 -1.79 [14C]O[18O] + [18O]2(g) -70.01 -72.30 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.58 -14.43 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.73 -9.03 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.52 -6.33 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.42 -11.73 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.12 -16.98 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.59 -12.74 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -64.00 -66.90 -2.89 O2 + O[18O](g) -66.70 -69.60 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 79. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 78. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 3.6000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 1.40e-018 1.40e-018 2.79e-015 + Ca[14C]O2[18O](s) 8.60e-021 8.60e-021 1.72e-017 + Ca[14C]O[18O]2(s) 1.77e-023 1.77e-023 3.53e-020 + Ca[14C][18O]3(s) 1.21e-026 1.11e-026 2.42e-023 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9862 permil + R(13C) 1.11641e-002 -1.4391 permil + R(14C) 2.82303e-015 0.24008 pmc + R(18O) H2O(l) 1.99520e-003 -4.9878 permil + R(18O) OH- 1.92123e-003 -41.875 permil + R(18O) H3O+ 2.04133e-003 18.02 permil + R(13C) CO2(aq) 1.10842e-002 -8.5854 permil + R(14C) CO2(aq) 2.78274e-015 0.23665 pmc + R(18O) CO2(aq) 2.07916e-003 36.886 permil + R(18O) HCO3- 1.99520e-003 -4.9878 permil + R(13C) HCO3- 1.11806e-002 0.039814 permil + R(14C) HCO3- 2.83137e-015 0.24079 pmc + R(18O) CO3-2 1.99520e-003 -4.9878 permil + R(13C) CO3-2 1.11646e-002 -1.3953 permil + R(14C) CO3-2 2.82325e-015 0.2401 pmc + R(13C) CH4(aq) 1.10842e-002 -8.5854 permil + R(14C) CH4(aq) 2.78274e-015 0.23665 pmc + R(18O) Calcite 2.05264e-003 23.659 permil + R(13C) Calcite 1.12028e-002 2.0205 permil + R(14C) Calcite 2.84260e-015 0.24174 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.6637e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7358e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -6.4393e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -8.3267e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.520e-005 6.501e-005 + [14C] 1.649e-017 1.644e-017 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.210 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.563e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 25 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 1.462e-017 + CH4 1.462e-017 1.465e-017 -16.835 -16.834 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 3.927e-013 + H2 1.963e-013 1.967e-013 -12.707 -12.706 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.970 -66.969 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -69.369 -69.368 0.001 (0) +[13C](-4) 1.621e-019 + [13C]H4 1.621e-019 1.624e-019 -18.790 -18.790 0.001 (0) +[13C](4) 6.520e-005 + H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) +[14C](-4) 4.069e-032 + [14C]H4 4.069e-032 4.076e-032 -31.390 -31.390 0.001 (0) +[14C](4) 1.649e-017 + H[14C]O3- 1.332e-017 1.218e-017 -16.876 -16.914 -0.039 (0) + [14C]O2 2.771e-018 2.776e-018 -17.557 -17.557 0.001 (0) + CaH[14C]O3+ 2.812e-019 2.580e-019 -18.551 -18.588 -0.037 (0) + H[14C][18O]O2- 2.657e-020 2.431e-020 -19.576 -19.614 -0.039 (0) + H[14C]O[18O]O- 2.657e-020 2.431e-020 -19.576 -19.614 -0.039 (0) + H[14C]O2[18O]- 2.657e-020 2.431e-020 -19.576 -19.614 -0.039 (0) + Ca[14C]O3 1.542e-020 1.544e-020 -19.812 -19.811 0.001 (0) + [14C]O[18O] 1.152e-020 1.154e-020 -19.938 -19.938 0.001 (0) + [14C]O3-2 7.908e-021 5.540e-021 -20.102 -20.256 -0.155 (0) + CaH[14C]O2[18O]+ 5.611e-022 5.147e-022 -21.251 -21.288 -0.037 (0) + CaH[14C][18O]O2+ 5.611e-022 5.147e-022 -21.251 -21.288 -0.037 (0) + CaH[14C]O[18O]O+ 5.611e-022 5.147e-022 -21.251 -21.288 -0.037 (0) + Ca[14C]O2[18O] 9.228e-023 9.243e-023 -22.035 -22.034 0.001 (0) + H[14C][18O]2O- 5.301e-023 4.850e-023 -22.276 -22.314 -0.039 (0) + H[14C][18O]O[18O]- 5.301e-023 4.850e-023 -22.276 -22.314 -0.039 (0) + H[14C]O[18O]2- 5.301e-023 4.850e-023 -22.276 -22.314 -0.039 (0) + [14C]O2[18O]-2 4.734e-023 3.316e-023 -22.325 -22.479 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -69.369 -69.368 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -72.370 -72.369 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -15.93 -18.79 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.45 -22.96 -1.50 [14C][18O]2 + [14C]H4(g) -28.53 -31.39 -2.86 [14C]H4 + [14C]O2(g) -16.09 -17.56 -1.47 [14C]O2 + [14C]O[18O](g) -18.47 -20.26 -1.79 [14C]O[18O] + [18O]2(g) -70.08 -72.37 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.62 -14.46 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.76 -9.06 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.55 -6.36 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.45 -11.76 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -13.97 -16.83 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.56 -12.71 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -64.08 -66.97 -2.89 O2 + O[18O](g) -66.78 -69.67 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 80. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 79. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 3.6500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 1.29e-018 1.29e-018 2.57e-015 + Ca[14C]O2[18O](s) 7.92e-021 7.92e-021 1.58e-017 + Ca[14C]O[18O]2(s) 1.63e-023 1.63e-023 3.25e-020 + Ca[14C][18O]3(s) 1.11e-026 1.01e-026 2.23e-023 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9861 permil + R(13C) 1.11642e-002 -1.4351 permil + R(14C) 2.60066e-015 0.22117 pmc + R(18O) H2O(l) 1.99520e-003 -4.9876 permil + R(18O) OH- 1.92123e-003 -41.875 permil + R(18O) H3O+ 2.04133e-003 18.02 permil + R(13C) CO2(aq) 1.10843e-002 -8.5814 permil + R(14C) CO2(aq) 2.56354e-015 0.21801 pmc + R(18O) CO2(aq) 2.07916e-003 36.887 permil + R(18O) HCO3- 1.99520e-003 -4.9876 permil + R(13C) HCO3- 1.11807e-002 0.043839 permil + R(14C) HCO3- 2.60834e-015 0.22182 pmc + R(18O) CO3-2 1.99520e-003 -4.9876 permil + R(13C) CO3-2 1.11646e-002 -1.3913 permil + R(14C) CO3-2 2.60086e-015 0.22118 pmc + R(13C) CH4(aq) 1.10843e-002 -8.5814 permil + R(14C) CH4(aq) 2.56354e-015 0.21801 pmc + R(18O) Calcite 2.05264e-003 23.659 permil + R(13C) Calcite 1.12028e-002 2.0246 permil + R(14C) Calcite 2.61868e-015 0.2227 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.537e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 7.7716e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.7764e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.520e-005 6.501e-005 + [14C] 1.519e-017 1.514e-017 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.209 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.559e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 32 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 1.442e-017 + CH4 1.442e-017 1.444e-017 -16.841 -16.840 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 3.913e-013 + H2 1.956e-013 1.960e-013 -12.709 -12.708 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.967 -66.966 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -69.366 -69.365 0.001 (0) +[13C](-4) 1.598e-019 + [13C]H4 1.598e-019 1.600e-019 -18.796 -18.796 0.001 (0) +[13C](4) 6.520e-005 + H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) + CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) +[14C](-4) 3.695e-032 + [14C]H4 3.695e-032 3.702e-032 -31.432 -31.432 0.001 (0) +[14C](4) 1.519e-017 + H[14C]O3- 1.227e-017 1.122e-017 -16.911 -16.950 -0.039 (0) + [14C]O2 2.553e-018 2.557e-018 -17.593 -17.592 0.001 (0) + CaH[14C]O3+ 2.591e-019 2.376e-019 -18.587 -18.624 -0.037 (0) + H[14C][18O]O2- 2.448e-020 2.239e-020 -19.611 -19.650 -0.039 (0) + H[14C]O[18O]O- 2.448e-020 2.239e-020 -19.611 -19.650 -0.039 (0) + H[14C]O2[18O]- 2.448e-020 2.239e-020 -19.611 -19.650 -0.039 (0) + Ca[14C]O3 1.420e-020 1.423e-020 -19.848 -19.847 0.001 (0) + [14C]O[18O] 1.062e-020 1.063e-020 -19.974 -19.973 0.001 (0) + [14C]O3-2 7.285e-021 5.104e-021 -20.138 -20.292 -0.155 (0) + CaH[14C]O2[18O]+ 5.169e-022 4.742e-022 -21.287 -21.324 -0.037 (0) + CaH[14C][18O]O2+ 5.169e-022 4.742e-022 -21.287 -21.324 -0.037 (0) + CaH[14C]O[18O]O+ 5.169e-022 4.742e-022 -21.287 -21.324 -0.037 (0) + Ca[14C]O2[18O] 8.501e-023 8.515e-023 -22.071 -22.070 0.001 (0) + H[14C][18O]O[18O]- 4.884e-023 4.468e-023 -22.311 -22.350 -0.039 (0) + H[14C]O[18O]2- 4.884e-023 4.468e-023 -22.311 -22.350 -0.039 (0) + H[14C][18O]2O- 4.884e-023 4.468e-023 -22.311 -22.350 -0.039 (0) + [14C]O2[18O]-2 4.361e-023 3.055e-023 -22.360 -22.515 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -69.366 -69.365 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -72.367 -72.366 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -15.94 -18.80 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.49 -22.99 -1.50 [14C][18O]2 + [14C]H4(g) -28.57 -31.43 -2.86 [14C]H4 + [14C]O2(g) -16.12 -17.59 -1.47 [14C]O2 + [14C]O[18O](g) -18.51 -20.29 -1.79 [14C]O[18O] + [18O]2(g) -70.08 -72.37 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.65 -14.50 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.80 -9.10 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.59 -6.40 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.49 -11.80 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -13.98 -16.84 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.56 -12.71 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -64.07 -66.97 -2.89 O2 + O[18O](g) -66.77 -69.67 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 81. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 80. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 3.7000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 1.19e-018 1.19e-018 2.37e-015 + Ca[14C]O2[18O](s) 7.30e-021 7.30e-021 1.46e-017 + Ca[14C]O[18O]2(s) 1.50e-023 1.50e-023 3.00e-020 + Ca[14C][18O]3(s) 1.03e-026 9.25e-027 2.05e-023 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.986 permil + R(13C) 1.11642e-002 -1.4314 permil + R(14C) 2.39580e-015 0.20374 pmc + R(18O) H2O(l) 1.99520e-003 -4.9875 permil + R(18O) OH- 1.92123e-003 -41.875 permil + R(18O) H3O+ 2.04133e-003 18.02 permil + R(13C) CO2(aq) 1.10843e-002 -8.5777 permil + R(14C) CO2(aq) 2.36160e-015 0.20084 pmc + R(18O) CO2(aq) 2.07917e-003 36.887 permil + R(18O) HCO3- 1.99520e-003 -4.9875 permil + R(13C) HCO3- 1.11807e-002 0.047547 permil + R(14C) HCO3- 2.40287e-015 0.20435 pmc + R(18O) CO3-2 1.99520e-003 -4.9875 permil + R(13C) CO3-2 1.11647e-002 -1.3876 permil + R(14C) CO3-2 2.39598e-015 0.20376 pmc + R(13C) CH4(aq) 1.10843e-002 -8.5777 permil + R(14C) CH4(aq) 2.36160e-015 0.20084 pmc + R(18O) Calcite 2.05264e-003 23.659 permil + R(13C) Calcite 1.12029e-002 2.0283 permil + R(14C) Calcite 2.41240e-015 0.20516 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 8.8818e-013 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6707e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 1.0214e-011 0 +Alpha 14C CH4(aq)/CO2(aq) 1 0 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.520e-005 6.501e-005 + [14C] 1.399e-017 1.395e-017 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.201 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.577e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 24 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 1.254e-017 + CH4 1.254e-017 1.256e-017 -16.902 -16.901 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 3.779e-013 + H2 1.889e-013 1.892e-013 -12.724 -12.723 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.937 -66.936 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -69.335 -69.335 0.001 (0) +[13C](-4) 1.390e-019 + [13C]H4 1.390e-019 1.392e-019 -18.857 -18.856 0.001 (0) +[13C](4) 6.520e-005 + H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) +[14C](-4) 2.961e-032 + [14C]H4 2.961e-032 2.966e-032 -31.529 -31.528 0.001 (0) +[14C](4) 1.399e-017 + H[14C]O3- 1.130e-017 1.034e-017 -16.947 -16.985 -0.039 (0) + [14C]O2 2.352e-018 2.356e-018 -17.629 -17.628 0.001 (0) + CaH[14C]O3+ 2.387e-019 2.189e-019 -18.622 -18.660 -0.037 (0) + H[14C][18O]O2- 2.255e-020 2.063e-020 -19.647 -19.686 -0.039 (0) + H[14C]O[18O]O- 2.255e-020 2.063e-020 -19.647 -19.686 -0.039 (0) + H[14C]O2[18O]- 2.255e-020 2.063e-020 -19.647 -19.686 -0.039 (0) + Ca[14C]O3 1.308e-020 1.310e-020 -19.883 -19.883 0.001 (0) + [14C]O[18O] 9.779e-021 9.795e-021 -20.010 -20.009 0.001 (0) + [14C]O3-2 6.711e-021 4.702e-021 -20.173 -20.328 -0.155 (0) + CaH[14C]O2[18O]+ 4.762e-022 4.368e-022 -21.322 -21.360 -0.037 (0) + CaH[14C][18O]O2+ 4.762e-022 4.368e-022 -21.322 -21.360 -0.037 (0) + CaH[14C]O[18O]O+ 4.762e-022 4.368e-022 -21.322 -21.360 -0.037 (0) + Ca[14C]O2[18O] 7.831e-023 7.844e-023 -22.106 -22.105 0.001 (0) + H[14C]O[18O]2- 4.499e-023 4.116e-023 -22.347 -22.386 -0.039 (0) + H[14C][18O]2O- 4.499e-023 4.116e-023 -22.347 -22.386 -0.039 (0) + H[14C][18O]O[18O]- 4.499e-023 4.116e-023 -22.347 -22.386 -0.039 (0) + [14C]O2[18O]-2 4.017e-023 2.814e-023 -22.396 -22.551 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -69.335 -69.335 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -72.337 -72.336 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.00 -18.86 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.52 -23.03 -1.50 [14C][18O]2 + [14C]H4(g) -28.67 -31.53 -2.86 [14C]H4 + [14C]O2(g) -16.16 -17.63 -1.47 [14C]O2 + [14C]O[18O](g) -18.54 -20.33 -1.79 [14C]O[18O] + [18O]2(g) -70.05 -72.34 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.69 -14.53 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.84 -9.13 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.63 -6.43 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.52 -11.83 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.04 -16.90 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.57 -12.72 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -64.04 -66.94 -2.89 O2 + O[18O](g) -66.74 -69.64 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 82. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 81. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 3.7500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 1.09e-018 1.09e-018 2.18e-015 + Ca[14C]O2[18O](s) 6.73e-021 6.73e-021 1.35e-017 + Ca[14C]O[18O]2(s) 1.38e-023 1.38e-023 2.76e-020 + Ca[14C][18O]3(s) 9.45e-027 8.45e-027 1.89e-023 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9858 permil + R(13C) 1.11642e-002 -1.428 permil + R(14C) 2.20708e-015 0.18769 pmc + R(18O) H2O(l) 1.99520e-003 -4.9873 permil + R(18O) OH- 1.92123e-003 -41.875 permil + R(18O) H3O+ 2.04133e-003 18.021 permil + R(13C) CO2(aq) 1.10843e-002 -8.5743 permil + R(14C) CO2(aq) 2.17557e-015 0.18502 pmc + R(18O) CO2(aq) 2.07917e-003 36.887 permil + R(18O) HCO3- 1.99520e-003 -4.9873 permil + R(13C) HCO3- 1.11808e-002 0.050964 permil + R(14C) HCO3- 2.21359e-015 0.18825 pmc + R(18O) CO3-2 1.99520e-003 -4.9873 permil + R(13C) CO3-2 1.11647e-002 -1.3842 permil + R(14C) CO3-2 2.20725e-015 0.18771 pmc + R(13C) CH4(aq) 1.10843e-002 -8.5743 permil + R(14C) CH4(aq) 2.17557e-015 0.18502 pmc + R(18O) Calcite 2.05264e-003 23.659 permil + R(13C) Calcite 1.12029e-002 2.0317 permil + R(14C) Calcite 2.22237e-015 0.189 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -8.6597e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7054e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -9.4369e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 2.8866e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.520e-005 6.501e-005 + [14C] 1.289e-017 1.285e-017 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.198 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.592e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 37 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 1.170e-017 + CH4 1.170e-017 1.172e-017 -16.932 -16.931 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 3.714e-013 + H2 1.857e-013 1.860e-013 -12.731 -12.730 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.922 -66.921 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -69.321 -69.320 0.001 (0) +[13C](-4) 1.297e-019 + [13C]H4 1.297e-019 1.299e-019 -18.887 -18.886 0.001 (0) +[13C](4) 6.520e-005 + H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-008 6.106e-008 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) +[14C](-4) 2.546e-032 + [14C]H4 2.546e-032 2.550e-032 -31.594 -31.593 0.001 (0) +[14C](4) 1.289e-017 + H[14C]O3- 1.041e-017 9.525e-018 -16.982 -17.021 -0.039 (0) + [14C]O2 2.166e-018 2.170e-018 -17.664 -17.664 0.001 (0) + CaH[14C]O3+ 2.199e-019 2.017e-019 -18.658 -18.695 -0.037 (0) + H[14C][18O]O2- 2.077e-020 1.900e-020 -19.683 -19.721 -0.039 (0) + H[14C]O[18O]O- 2.077e-020 1.900e-020 -19.683 -19.721 -0.039 (0) + H[14C]O2[18O]- 2.077e-020 1.900e-020 -19.683 -19.721 -0.039 (0) + Ca[14C]O3 1.205e-020 1.207e-020 -19.919 -19.918 0.001 (0) + [14C]O[18O] 9.009e-021 9.023e-021 -20.045 -20.045 0.001 (0) + [14C]O3-2 6.183e-021 4.331e-021 -20.209 -20.363 -0.155 (0) + CaH[14C]O2[18O]+ 4.387e-022 4.024e-022 -21.358 -21.395 -0.037 (0) + CaH[14C][18O]O2+ 4.387e-022 4.024e-022 -21.358 -21.395 -0.037 (0) + CaH[14C]O[18O]O+ 4.387e-022 4.024e-022 -21.358 -21.395 -0.037 (0) + Ca[14C]O2[18O] 7.214e-023 7.226e-023 -22.142 -22.141 0.001 (0) + H[14C][18O]2O- 4.145e-023 3.792e-023 -22.383 -22.421 -0.039 (0) + H[14C][18O]O[18O]- 4.145e-023 3.792e-023 -22.383 -22.421 -0.039 (0) + H[14C]O[18O]2- 4.145e-023 3.792e-023 -22.383 -22.421 -0.039 (0) + [14C]O2[18O]-2 3.701e-023 2.593e-023 -22.432 -22.586 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -69.321 -69.320 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -72.322 -72.321 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.03 -18.89 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.56 -23.06 -1.50 [14C][18O]2 + [14C]H4(g) -28.73 -31.59 -2.86 [14C]H4 + [14C]O2(g) -16.19 -17.66 -1.47 [14C]O2 + [14C]O[18O](g) -18.58 -20.36 -1.79 [14C]O[18O] + [18O]2(g) -70.03 -72.32 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.72 -14.57 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.87 -9.17 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.66 -6.47 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.56 -11.87 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.07 -16.93 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.58 -12.73 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -64.03 -66.92 -2.89 O2 + O[18O](g) -66.73 -69.62 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 83. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 82. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 3.8000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 1.01e-018 1.01e-018 2.01e-015 + Ca[14C]O2[18O](s) 6.20e-021 6.20e-021 1.24e-017 + Ca[14C]O[18O]2(s) 1.27e-023 1.27e-023 2.54e-020 + Ca[14C][18O]3(s) 8.70e-027 7.70e-027 1.74e-023 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9857 permil + R(13C) 1.11643e-002 -1.4248 permil + R(14C) 2.03322e-015 0.17291 pmc + R(18O) H2O(l) 1.99520e-003 -4.9872 permil + R(18O) OH- 1.92123e-003 -41.875 permil + R(18O) H3O+ 2.04134e-003 18.021 permil + R(13C) CO2(aq) 1.10844e-002 -8.5712 permil + R(14C) CO2(aq) 2.00420e-015 0.17044 pmc + R(18O) CO2(aq) 2.07917e-003 36.887 permil + R(18O) HCO3- 1.99520e-003 -4.9872 permil + R(13C) HCO3- 1.11808e-002 0.054114 permil + R(14C) HCO3- 2.03922e-015 0.17342 pmc + R(18O) CO3-2 1.99520e-003 -4.9872 permil + R(13C) CO3-2 1.11648e-002 -1.3811 permil + R(14C) CO3-2 2.03338e-015 0.17292 pmc + R(13C) CH4(aq) 1.10844e-002 -8.5712 permil + R(14C) CH4(aq) 2.00420e-015 0.17044 pmc + R(18O) Calcite 2.05264e-003 23.659 permil + R(13C) Calcite 1.12030e-002 2.0349 permil + R(14C) Calcite 2.04731e-015 0.17411 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -6.3283e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6598e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -4.1078e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -4.1078e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.520e-005 6.501e-005 + [14C] 1.187e-017 1.184e-017 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.201 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.613e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 36 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 1.247e-017 + CH4 1.247e-017 1.249e-017 -16.904 -16.903 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-008 6.107e-008 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 3.774e-013 + H2 1.887e-013 1.890e-013 -12.724 -12.724 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.935 -66.935 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -69.334 -69.334 0.001 (0) +[13C](-4) 1.383e-019 + [13C]H4 1.383e-019 1.385e-019 -18.859 -18.859 0.001 (0) +[13C](4) 6.520e-005 + H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-008 6.107e-008 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) + CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.655 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) +[14C](-4) 2.500e-032 + [14C]H4 2.500e-032 2.504e-032 -31.602 -31.601 0.001 (0) +[14C](4) 1.187e-017 + H[14C]O3- 9.591e-018 8.775e-018 -17.018 -17.057 -0.039 (0) + [14C]O2 1.996e-018 1.999e-018 -17.700 -17.699 0.001 (0) + CaH[14C]O3+ 2.025e-019 1.858e-019 -18.693 -18.731 -0.037 (0) + H[14C][18O]O2- 1.914e-020 1.751e-020 -19.718 -19.757 -0.039 (0) + H[14C]O[18O]O- 1.914e-020 1.751e-020 -19.718 -19.757 -0.039 (0) + H[14C]O2[18O]- 1.914e-020 1.751e-020 -19.718 -19.757 -0.039 (0) + Ca[14C]O3 1.110e-020 1.112e-020 -19.955 -19.954 0.001 (0) + [14C]O[18O] 8.299e-021 8.313e-021 -20.081 -20.080 0.001 (0) + [14C]O3-2 5.696e-021 3.990e-021 -20.244 -20.399 -0.155 (0) + CaH[14C]O2[18O]+ 4.041e-022 3.707e-022 -21.394 -21.431 -0.037 (0) + CaH[14C][18O]O2+ 4.041e-022 3.707e-022 -21.394 -21.431 -0.037 (0) + CaH[14C]O[18O]O+ 4.041e-022 3.707e-022 -21.394 -21.431 -0.037 (0) + Ca[14C]O2[18O] 6.646e-023 6.657e-023 -22.177 -22.177 0.001 (0) + H[14C][18O]O[18O]- 3.818e-023 3.493e-023 -22.418 -22.457 -0.039 (0) + H[14C]O[18O]2- 3.818e-023 3.493e-023 -22.418 -22.457 -0.039 (0) + H[14C][18O]2O- 3.818e-023 3.493e-023 -22.418 -22.457 -0.039 (0) + [14C]O2[18O]-2 3.409e-023 2.388e-023 -22.467 -22.622 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -69.334 -69.334 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -72.335 -72.335 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.00 -18.86 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.60 -23.10 -1.50 [14C][18O]2 + [14C]H4(g) -28.74 -31.60 -2.86 [14C]H4 + [14C]O2(g) -16.23 -17.70 -1.47 [14C]O2 + [14C]O[18O](g) -18.61 -20.40 -1.79 [14C]O[18O] + [18O]2(g) -70.04 -72.33 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.76 -14.60 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.91 -9.20 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.70 -6.50 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.59 -11.90 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.04 -16.90 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.57 -12.72 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -64.04 -66.93 -2.89 O2 + O[18O](g) -66.74 -69.63 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 84. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 83. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 3.8500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 9.27e-019 9.27e-019 1.85e-015 + Ca[14C]O2[18O](s) 5.71e-021 5.71e-021 1.14e-017 + Ca[14C]O[18O]2(s) 1.17e-023 1.17e-023 2.34e-020 + Ca[14C][18O]3(s) 8.02e-027 7.02e-027 1.60e-023 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9855 permil + R(13C) 1.11643e-002 -1.4219 permil + R(14C) 1.87306e-015 0.15929 pmc + R(18O) H2O(l) 1.99520e-003 -4.9871 permil + R(18O) OH- 1.92123e-003 -41.875 permil + R(18O) H3O+ 2.04134e-003 18.021 permil + R(13C) CO2(aq) 1.10844e-002 -8.5683 permil + R(14C) CO2(aq) 1.84632e-015 0.15702 pmc + R(18O) CO2(aq) 2.07917e-003 36.887 permil + R(18O) HCO3- 1.99520e-003 -4.9871 permil + R(13C) HCO3- 1.11808e-002 0.057015 permil + R(14C) HCO3- 1.87859e-015 0.15976 pmc + R(18O) CO3-2 1.99520e-003 -4.9871 permil + R(13C) CO3-2 1.11648e-002 -1.3782 permil + R(14C) CO3-2 1.87320e-015 0.1593 pmc + R(13C) CH4(aq) 1.10844e-002 -8.5683 permil + R(14C) CH4(aq) 1.84632e-015 0.15702 pmc + R(18O) Calcite 2.05264e-003 23.659 permil + R(13C) Calcite 1.12030e-002 2.0378 permil + R(14C) Calcite 1.88604e-015 0.16039 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.9984e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6337e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 1.9984e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -2.2204e-013 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.520e-005 6.501e-005 + [14C] 1.094e-017 1.091e-017 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.241 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.619e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 36 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 2.590e-017 + CH4 2.590e-017 2.594e-017 -16.587 -16.586 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.096e-008 6.107e-008 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 4.530e-013 + H2 2.265e-013 2.269e-013 -12.645 -12.644 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -67.094 -67.093 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -69.493 -69.492 0.001 (0) +[13C](-4) 2.871e-019 + [13C]H4 2.871e-019 2.876e-019 -18.542 -18.541 0.001 (0) +[13C](4) 6.520e-005 + H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.096e-008 6.107e-008 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.654 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) +[14C](-4) 4.782e-032 + [14C]H4 4.782e-032 4.790e-032 -31.320 -31.320 0.001 (0) +[14C](4) 1.094e-017 + H[14C]O3- 8.836e-018 8.084e-018 -17.054 -17.092 -0.039 (0) + [14C]O2 1.839e-018 1.842e-018 -17.736 -17.735 0.001 (0) + CaH[14C]O3+ 1.866e-019 1.712e-019 -18.729 -18.767 -0.037 (0) + H[14C][18O]O2- 1.763e-020 1.613e-020 -19.754 -19.792 -0.039 (0) + H[14C]O[18O]O- 1.763e-020 1.613e-020 -19.754 -19.792 -0.039 (0) + H[14C]O2[18O]- 1.763e-020 1.613e-020 -19.754 -19.792 -0.039 (0) + Ca[14C]O3 1.023e-020 1.025e-020 -19.990 -19.989 0.001 (0) + [14C]O[18O] 7.645e-021 7.658e-021 -20.117 -20.116 0.001 (0) + [14C]O3-2 5.247e-021 3.676e-021 -20.280 -20.435 -0.155 (0) + CaH[14C]O2[18O]+ 3.723e-022 3.415e-022 -21.429 -21.467 -0.037 (0) + CaH[14C][18O]O2+ 3.723e-022 3.415e-022 -21.429 -21.467 -0.037 (0) + CaH[14C]O[18O]O+ 3.723e-022 3.415e-022 -21.429 -21.467 -0.037 (0) + Ca[14C]O2[18O] 6.122e-023 6.132e-023 -22.213 -22.212 0.001 (0) + H[14C]O[18O]2- 3.517e-023 3.218e-023 -22.454 -22.492 -0.039 (0) + H[14C][18O]2O- 3.517e-023 3.218e-023 -22.454 -22.492 -0.039 (0) + H[14C][18O]O[18O]- 3.517e-023 3.218e-023 -22.454 -22.492 -0.039 (0) + [14C]O2[18O]-2 3.141e-023 2.200e-023 -22.503 -22.658 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -69.493 -69.492 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -72.494 -72.493 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -15.68 -18.54 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.63 -23.13 -1.50 [14C][18O]2 + [14C]H4(g) -28.46 -31.32 -2.86 [14C]H4 + [14C]O2(g) -16.27 -17.73 -1.47 [14C]O2 + [14C]O[18O](g) -18.65 -20.43 -1.79 [14C]O[18O] + [18O]2(g) -70.20 -72.49 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.80 -14.64 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.94 -9.24 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.73 -6.54 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.63 -11.94 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -13.73 -16.59 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.49 -12.64 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -64.20 -67.09 -2.89 O2 + O[18O](g) -66.90 -69.79 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 85. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 84. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 3.9000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 8.54e-019 8.54e-019 1.71e-015 + Ca[14C]O2[18O](s) 5.26e-021 5.26e-021 1.05e-017 + Ca[14C]O[18O]2(s) 1.08e-023 1.08e-023 2.16e-020 + Ca[14C][18O]3(s) 7.38e-027 6.38e-027 1.48e-023 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9854 permil + R(13C) 1.11643e-002 -1.4192 permil + R(14C) 1.72551e-015 0.14674 pmc + R(18O) H2O(l) 1.99520e-003 -4.9869 permil + R(18O) OH- 1.92123e-003 -41.874 permil + R(18O) H3O+ 2.04134e-003 18.021 permil + R(13C) CO2(aq) 1.10844e-002 -8.5657 permil + R(14C) CO2(aq) 1.70089e-015 0.14465 pmc + R(18O) CO2(aq) 2.07917e-003 36.887 permil + R(18O) HCO3- 1.99520e-003 -4.9869 permil + R(13C) HCO3- 1.11809e-002 0.059689 permil + R(14C) HCO3- 1.73061e-015 0.14717 pmc + R(18O) CO3-2 1.99520e-003 -4.9869 permil + R(13C) CO3-2 1.11648e-002 -1.3755 permil + R(14C) CO3-2 1.72565e-015 0.14675 pmc + R(13C) CH4(aq) 1.10844e-002 -8.5657 permil + R(14C) CH4(aq) 1.70089e-015 0.14465 pmc + R(18O) Calcite 2.05264e-003 23.66 permil + R(13C) Calcite 1.12030e-002 2.0405 permil + R(14C) Calcite 1.73747e-015 0.14776 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.774e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6709e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 8.8818e-013 0 +Alpha 14C CH4(aq)/CO2(aq) 1 6.8834e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.520e-005 6.501e-005 + [14C] 1.008e-017 1.005e-017 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.204 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.639e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 20 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 1.315e-017 + CH4 1.315e-017 1.318e-017 -16.881 -16.880 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 3.824e-013 + H2 1.912e-013 1.915e-013 -12.718 -12.718 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.947 -66.946 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -69.346 -69.345 0.001 (0) +[13C](-4) 1.458e-019 + [13C]H4 1.458e-019 1.461e-019 -18.836 -18.835 0.001 (0) +[13C](4) 6.520e-005 + H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) +[14C](-4) 2.238e-032 + [14C]H4 2.238e-032 2.241e-032 -31.650 -31.650 0.001 (0) +[14C](4) 1.008e-017 + H[14C]O3- 8.140e-018 7.447e-018 -17.089 -17.128 -0.039 (0) + [14C]O2 1.694e-018 1.697e-018 -17.771 -17.770 0.001 (0) + CaH[14C]O3+ 1.719e-019 1.577e-019 -18.765 -18.802 -0.037 (0) + H[14C][18O]O2- 1.624e-020 1.486e-020 -19.789 -19.828 -0.039 (0) + H[14C]O[18O]O- 1.624e-020 1.486e-020 -19.789 -19.828 -0.039 (0) + H[14C]O2[18O]- 1.624e-020 1.486e-020 -19.789 -19.828 -0.039 (0) + Ca[14C]O3 9.423e-021 9.438e-021 -20.026 -20.025 0.001 (0) + [14C]O[18O] 7.043e-021 7.055e-021 -20.152 -20.152 0.001 (0) + [14C]O3-2 4.834e-021 3.386e-021 -20.316 -20.470 -0.155 (0) + CaH[14C]O2[18O]+ 3.429e-022 3.146e-022 -21.465 -21.502 -0.037 (0) + CaH[14C][18O]O2+ 3.429e-022 3.146e-022 -21.465 -21.502 -0.037 (0) + CaH[14C]O[18O]O+ 3.429e-022 3.146e-022 -21.465 -21.502 -0.037 (0) + Ca[14C]O2[18O] 5.640e-023 5.649e-023 -22.249 -22.248 0.001 (0) + H[14C][18O]2O- 3.240e-023 2.964e-023 -22.489 -22.528 -0.039 (0) + H[14C][18O]O[18O]- 3.240e-023 2.964e-023 -22.489 -22.528 -0.039 (0) + H[14C]O[18O]2- 3.240e-023 2.964e-023 -22.489 -22.528 -0.039 (0) + [14C]O2[18O]-2 2.893e-023 2.027e-023 -22.539 -22.693 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -69.346 -69.345 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -72.347 -72.346 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -15.98 -18.84 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.67 -23.17 -1.50 [14C][18O]2 + [14C]H4(g) -28.79 -31.65 -2.86 [14C]H4 + [14C]O2(g) -16.30 -17.77 -1.47 [14C]O2 + [14C]O[18O](g) -18.68 -20.47 -1.79 [14C]O[18O] + [18O]2(g) -70.06 -72.35 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.83 -14.68 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.98 -9.28 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.77 -6.58 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.67 -11.98 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.02 -16.88 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.57 -12.72 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -64.05 -66.95 -2.89 O2 + O[18O](g) -66.75 -69.65 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 86. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 85. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 3.9500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 7.87e-019 7.87e-019 1.57e-015 + Ca[14C]O2[18O](s) 4.84e-021 4.84e-021 9.69e-018 + Ca[14C]O[18O]2(s) 9.94e-024 9.94e-024 1.99e-020 + Ca[14C][18O]3(s) 6.80e-027 5.80e-027 1.36e-023 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9853 permil + R(13C) 1.11644e-002 -1.4168 permil + R(14C) 1.58959e-015 0.13518 pmc + R(18O) H2O(l) 1.99520e-003 -4.9868 permil + R(18O) OH- 1.92123e-003 -41.874 permil + R(18O) H3O+ 2.04134e-003 18.021 permil + R(13C) CO2(aq) 1.10845e-002 -8.5632 permil + R(14C) CO2(aq) 1.56690e-015 0.13325 pmc + R(18O) CO2(aq) 2.07917e-003 36.887 permil + R(18O) HCO3- 1.99520e-003 -4.9868 permil + R(13C) HCO3- 1.11809e-002 0.062153 permil + R(14C) HCO3- 1.59429e-015 0.13558 pmc + R(18O) CO3-2 1.99520e-003 -4.9868 permil + R(13C) CO3-2 1.11648e-002 -1.373 permil + R(14C) CO3-2 1.58971e-015 0.13519 pmc + R(13C) CH4(aq) 1.10845e-002 -8.5632 permil + R(14C) CH4(aq) 1.56690e-015 0.13325 pmc + R(18O) Calcite 2.05264e-003 23.66 permil + R(13C) Calcite 1.12030e-002 2.0429 permil + R(14C) Calcite 1.60061e-015 0.13612 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.4409e-013 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.605e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.1102e-013 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -4.1078e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.520e-005 6.501e-005 + [14C] 9.283e-018 9.256e-018 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.219 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.637e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 26 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 1.749e-017 + CH4 1.749e-017 1.751e-017 -16.757 -16.757 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 4.106e-013 + H2 2.053e-013 2.056e-013 -12.688 -12.687 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -67.009 -67.008 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -69.408 -69.407 0.001 (0) +[13C](-4) 1.938e-019 + [13C]H4 1.938e-019 1.941e-019 -18.713 -18.712 0.001 (0) +[13C](4) 6.520e-005 + H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) + CaH[13C]O[18O]O+ 2.216e-009 2.032e-009 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-009 2.032e-009 -8.654 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-009 2.032e-009 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) +[14C](-4) 2.740e-032 + [14C]H4 2.740e-032 2.744e-032 -31.562 -31.562 0.001 (0) +[14C](4) 9.283e-018 + H[14C]O3- 7.499e-018 6.860e-018 -17.125 -17.164 -0.039 (0) + [14C]O2 1.560e-018 1.563e-018 -17.807 -17.806 0.001 (0) + CaH[14C]O3+ 1.583e-019 1.453e-019 -18.800 -18.838 -0.037 (0) + H[14C][18O]O2- 1.496e-020 1.369e-020 -19.825 -19.864 -0.039 (0) + H[14C]O[18O]O- 1.496e-020 1.369e-020 -19.825 -19.864 -0.039 (0) + H[14C]O2[18O]- 1.496e-020 1.369e-020 -19.825 -19.864 -0.039 (0) + Ca[14C]O3 8.681e-021 8.695e-021 -20.061 -20.061 0.001 (0) + [14C]O[18O] 6.488e-021 6.499e-021 -20.188 -20.187 0.001 (0) + [14C]O3-2 4.453e-021 3.120e-021 -20.351 -20.506 -0.155 (0) + CaH[14C]O2[18O]+ 3.159e-022 2.898e-022 -21.500 -21.538 -0.037 (0) + CaH[14C][18O]O2+ 3.159e-022 2.898e-022 -21.500 -21.538 -0.037 (0) + CaH[14C]O[18O]O+ 3.159e-022 2.898e-022 -21.500 -21.538 -0.037 (0) + Ca[14C]O2[18O] 5.196e-023 5.204e-023 -22.284 -22.284 0.001 (0) + H[14C][18O]O[18O]- 2.985e-023 2.731e-023 -22.525 -22.564 -0.039 (0) + H[14C]O[18O]2- 2.985e-023 2.731e-023 -22.525 -22.564 -0.039 (0) + H[14C][18O]2O- 2.985e-023 2.731e-023 -22.525 -22.564 -0.039 (0) + [14C]O2[18O]-2 2.665e-023 1.867e-023 -22.574 -22.729 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -69.408 -69.407 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -72.409 -72.408 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -15.85 -18.71 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.70 -23.21 -1.50 [14C][18O]2 + [14C]H4(g) -28.70 -31.56 -2.86 [14C]H4 + [14C]O2(g) -16.34 -17.81 -1.47 [14C]O2 + [14C]O[18O](g) -18.72 -20.51 -1.79 [14C]O[18O] + [18O]2(g) -70.12 -72.41 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.87 -14.71 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.01 -9.31 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.80 -6.61 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.70 -12.01 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -13.90 -16.76 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.54 -12.69 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -64.12 -67.01 -2.89 O2 + O[18O](g) -66.82 -69.71 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 87. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 86. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 4.0000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 7.25e-019 7.25e-019 1.45e-015 + Ca[14C]O2[18O](s) 4.46e-021 4.46e-021 8.92e-018 + Ca[14C]O[18O]2(s) 9.16e-024 9.16e-024 1.83e-020 + Ca[14C][18O]3(s) 6.27e-027 5.27e-027 1.25e-023 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9851 permil + R(13C) 1.11644e-002 -1.4145 permil + R(14C) 1.46437e-015 0.12453 pmc + R(18O) H2O(l) 1.99520e-003 -4.9866 permil + R(18O) OH- 1.92123e-003 -41.874 permil + R(18O) H3O+ 2.04134e-003 18.021 permil + R(13C) CO2(aq) 1.10845e-002 -8.561 permil + R(14C) CO2(aq) 1.44347e-015 0.12276 pmc + R(18O) CO2(aq) 2.07917e-003 36.888 permil + R(18O) HCO3- 1.99520e-003 -4.9866 permil + R(13C) HCO3- 1.11809e-002 0.064424 permil + R(14C) HCO3- 1.46870e-015 0.1249 pmc + R(18O) CO3-2 1.99520e-003 -4.9866 permil + R(13C) CO3-2 1.11649e-002 -1.3708 permil + R(14C) CO3-2 1.46449e-015 0.12454 pmc + R(13C) CH4(aq) 1.10845e-002 -8.561 permil + R(14C) CH4(aq) 1.44347e-015 0.12276 pmc + R(18O) Calcite 2.05264e-003 23.66 permil + R(13C) Calcite 1.12031e-002 2.0452 permil + R(14C) Calcite 1.47452e-015 0.1254 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.6621e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6857e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -8.8818e-013 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.1102e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.520e-005 6.501e-005 + [14C] 8.552e-018 8.527e-018 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.200 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.638e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 24 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 1.228e-017 + CH4 1.228e-017 1.230e-017 -16.911 -16.910 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 3.759e-013 + H2 1.880e-013 1.883e-013 -12.726 -12.725 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.932 -66.931 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -69.331 -69.330 0.001 (0) +[13C](-4) 1.361e-019 + [13C]H4 1.361e-019 1.364e-019 -18.866 -18.865 0.001 (0) +[13C](4) 6.520e-005 + H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.110e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) +[14C](-4) 1.773e-032 + [14C]H4 1.773e-032 1.776e-032 -31.751 -31.751 0.001 (0) +[14C](4) 8.552e-018 + H[14C]O3- 6.908e-018 6.320e-018 -17.161 -17.199 -0.039 (0) + [14C]O2 1.437e-018 1.440e-018 -17.842 -17.842 0.001 (0) + CaH[14C]O3+ 1.459e-019 1.338e-019 -18.836 -18.874 -0.037 (0) + H[14C][18O]O2- 1.378e-020 1.261e-020 -19.861 -19.899 -0.039 (0) + H[14C]O[18O]O- 1.378e-020 1.261e-020 -19.861 -19.899 -0.039 (0) + H[14C]O2[18O]- 1.378e-020 1.261e-020 -19.861 -19.899 -0.039 (0) + Ca[14C]O3 7.997e-021 8.010e-021 -20.097 -20.096 0.001 (0) + [14C]O[18O] 5.977e-021 5.987e-021 -20.224 -20.223 0.001 (0) + [14C]O3-2 4.102e-021 2.874e-021 -20.387 -20.542 -0.155 (0) + CaH[14C]O2[18O]+ 2.910e-022 2.670e-022 -21.536 -21.574 -0.037 (0) + CaH[14C][18O]O2+ 2.910e-022 2.670e-022 -21.536 -21.574 -0.037 (0) + CaH[14C]O[18O]O+ 2.910e-022 2.670e-022 -21.536 -21.574 -0.037 (0) + Ca[14C]O2[18O] 4.787e-023 4.794e-023 -22.320 -22.319 0.001 (0) + H[14C]O[18O]2- 2.750e-023 2.516e-023 -22.561 -22.599 -0.039 (0) + H[14C][18O]2O- 2.750e-023 2.516e-023 -22.561 -22.599 -0.039 (0) + H[14C][18O]O[18O]- 2.750e-023 2.516e-023 -22.561 -22.599 -0.039 (0) + [14C]O2[18O]-2 2.455e-023 1.720e-023 -22.610 -22.764 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -69.331 -69.330 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -72.332 -72.331 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.01 -18.87 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.74 -23.24 -1.50 [14C][18O]2 + [14C]H4(g) -28.89 -31.75 -2.86 [14C]H4 + [14C]O2(g) -16.37 -17.84 -1.47 [14C]O2 + [14C]O[18O](g) -18.75 -20.54 -1.79 [14C]O[18O] + [18O]2(g) -70.04 -72.33 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.90 -14.75 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.05 -9.35 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.84 -6.65 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.74 -12.05 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.05 -16.91 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.58 -12.73 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -64.04 -66.93 -2.89 O2 + O[18O](g) -66.74 -69.63 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 88. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 87. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 4.0500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 6.68e-019 6.68e-019 1.34e-015 + Ca[14C]O2[18O](s) 4.11e-021 4.11e-021 8.22e-018 + Ca[14C]O[18O]2(s) 8.44e-024 8.44e-024 1.69e-020 + Ca[14C][18O]3(s) 5.77e-027 4.77e-027 1.15e-023 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.985 permil + R(13C) 1.11644e-002 -1.4124 permil + R(14C) 1.34902e-015 0.11472 pmc + R(18O) H2O(l) 1.99520e-003 -4.9865 permil + R(18O) OH- 1.92123e-003 -41.874 permil + R(18O) H3O+ 2.04134e-003 18.021 permil + R(13C) CO2(aq) 1.10845e-002 -8.5589 permil + R(14C) CO2(aq) 1.32977e-015 0.11309 pmc + R(18O) CO2(aq) 2.07917e-003 36.888 permil + R(18O) HCO3- 1.99520e-003 -4.9865 permil + R(13C) HCO3- 1.11809e-002 0.066516 permil + R(14C) HCO3- 1.35301e-015 0.11506 pmc + R(18O) CO3-2 1.99520e-003 -4.9865 permil + R(13C) CO3-2 1.11649e-002 -1.3687 permil + R(14C) CO3-2 1.34913e-015 0.11473 pmc + R(13C) CH4(aq) 1.10845e-002 -8.5589 permil + R(14C) CH4(aq) 1.32977e-015 0.11309 pmc + R(18O) Calcite 2.05264e-003 23.66 permil + R(13C) Calcite 1.12031e-002 2.0473 permil + R(14C) Calcite 1.35837e-015 0.11552 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.4425e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6437e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 9.3259e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.7542e-011 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.520e-005 6.501e-005 + [14C] 7.878e-018 7.855e-018 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.179 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.638e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 22 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 8.342e-018 + CH4 8.342e-018 8.356e-018 -17.079 -17.078 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 3.413e-013 + H2 1.706e-013 1.709e-013 -12.768 -12.767 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.848 -66.847 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -69.247 -69.246 0.001 (0) +[13C](-4) 9.247e-020 + [13C]H4 9.247e-020 9.262e-020 -19.034 -19.033 0.001 (0) +[13C](4) 6.520e-005 + H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) +[14C](-4) 1.109e-032 + [14C]H4 1.109e-032 1.111e-032 -31.955 -31.954 0.001 (0) +[14C](4) 7.878e-018 + H[14C]O3- 6.364e-018 5.822e-018 -17.196 -17.235 -0.039 (0) + [14C]O2 1.324e-018 1.326e-018 -17.878 -17.877 0.001 (0) + CaH[14C]O3+ 1.344e-019 1.233e-019 -18.872 -18.909 -0.037 (0) + H[14C][18O]O2- 1.270e-020 1.162e-020 -19.896 -19.935 -0.039 (0) + H[14C]O[18O]O- 1.270e-020 1.162e-020 -19.896 -19.935 -0.039 (0) + H[14C]O2[18O]- 1.270e-020 1.162e-020 -19.896 -19.935 -0.039 (0) + Ca[14C]O3 7.367e-021 7.379e-021 -20.133 -20.132 0.001 (0) + [14C]O[18O] 5.506e-021 5.515e-021 -20.259 -20.258 0.001 (0) + [14C]O3-2 3.779e-021 2.647e-021 -20.423 -20.577 -0.155 (0) + CaH[14C]O2[18O]+ 2.681e-022 2.460e-022 -21.572 -21.609 -0.037 (0) + CaH[14C][18O]O2+ 2.681e-022 2.460e-022 -21.572 -21.609 -0.037 (0) + CaH[14C]O[18O]O+ 2.681e-022 2.460e-022 -21.572 -21.609 -0.037 (0) + Ca[14C]O2[18O] 4.410e-023 4.417e-023 -22.356 -22.355 0.001 (0) + H[14C][18O]2O- 2.533e-023 2.318e-023 -22.596 -22.635 -0.039 (0) + H[14C][18O]O[18O]- 2.533e-023 2.318e-023 -22.596 -22.635 -0.039 (0) + H[14C]O[18O]2- 2.533e-023 2.318e-023 -22.596 -22.635 -0.039 (0) + [14C]O2[18O]-2 2.262e-023 1.585e-023 -22.646 -22.800 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -69.247 -69.246 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -72.248 -72.247 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.17 -19.03 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.77 -23.28 -1.50 [14C][18O]2 + [14C]H4(g) -29.09 -31.95 -2.86 [14C]H4 + [14C]O2(g) -16.41 -17.88 -1.47 [14C]O2 + [14C]O[18O](g) -18.79 -20.58 -1.79 [14C]O[18O] + [18O]2(g) -69.96 -72.25 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.94 -14.78 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.09 -9.38 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.87 -6.68 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.77 -12.08 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.22 -17.08 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.62 -12.77 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.95 -66.85 -2.89 O2 + O[18O](g) -66.65 -69.55 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 89. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 88. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 4.1000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 6.15e-019 6.15e-019 1.23e-015 + Ca[14C]O2[18O](s) 3.79e-021 3.79e-021 7.57e-018 + Ca[14C]O[18O]2(s) 7.77e-024 7.77e-024 1.55e-020 + Ca[14C][18O]3(s) 5.32e-027 4.32e-027 1.06e-023 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9848 permil + R(13C) 1.11644e-002 -1.4105 permil + R(14C) 1.24276e-015 0.10569 pmc + R(18O) H2O(l) 1.99520e-003 -4.9864 permil + R(18O) OH- 1.92123e-003 -41.874 permil + R(18O) H3O+ 2.04134e-003 18.022 permil + R(13C) CO2(aq) 1.10845e-002 -8.557 permil + R(14C) CO2(aq) 1.22502e-015 0.10418 pmc + R(18O) CO2(aq) 2.07917e-003 36.888 permil + R(18O) HCO3- 1.99520e-003 -4.9864 permil + R(13C) HCO3- 1.11810e-002 0.068444 permil + R(14C) HCO3- 1.24643e-015 0.106 pmc + R(18O) CO3-2 1.99520e-003 -4.9864 permil + R(13C) CO3-2 1.11649e-002 -1.3667 permil + R(14C) CO3-2 1.24285e-015 0.10569 pmc + R(13C) CH4(aq) 1.10845e-002 -8.557 permil + R(14C) CH4(aq) 1.22502e-015 0.10418 pmc + R(18O) Calcite 2.05264e-003 23.66 permil + R(13C) Calcite 1.12031e-002 2.0492 permil + R(14C) Calcite 1.25137e-015 0.10642 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.218e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5926e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -7.9936e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.7764e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.520e-005 6.501e-005 + [14C] 7.257e-018 7.236e-018 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.176 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.635e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 29 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 7.929e-018 + CH4 7.929e-018 7.942e-018 -17.101 -17.100 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 3.369e-013 + H2 1.685e-013 1.688e-013 -12.773 -12.773 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.837 -66.836 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -69.236 -69.235 0.001 (0) +[13C](-4) 8.788e-020 + [13C]H4 8.788e-020 8.803e-020 -19.056 -19.055 0.001 (0) +[13C](4) 6.520e-005 + H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) +[14C](-4) 9.713e-033 + [14C]H4 9.713e-033 9.729e-033 -32.013 -32.012 0.001 (0) +[14C](4) 7.257e-018 + H[14C]O3- 5.862e-018 5.363e-018 -17.232 -17.271 -0.039 (0) + [14C]O2 1.220e-018 1.222e-018 -17.914 -17.913 0.001 (0) + CaH[14C]O3+ 1.238e-019 1.136e-019 -18.907 -18.945 -0.037 (0) + H[14C][18O]O2- 1.170e-020 1.070e-020 -19.932 -19.971 -0.039 (0) + H[14C]O[18O]O- 1.170e-020 1.070e-020 -19.932 -19.971 -0.039 (0) + H[14C]O2[18O]- 1.170e-020 1.070e-020 -19.932 -19.971 -0.039 (0) + Ca[14C]O3 6.787e-021 6.798e-021 -20.168 -20.168 0.001 (0) + [14C]O[18O] 5.073e-021 5.081e-021 -20.295 -20.294 0.001 (0) + [14C]O3-2 3.481e-021 2.439e-021 -20.458 -20.613 -0.155 (0) + CaH[14C]O2[18O]+ 2.470e-022 2.266e-022 -21.607 -21.645 -0.037 (0) + CaH[14C][18O]O2+ 2.470e-022 2.266e-022 -21.607 -21.645 -0.037 (0) + CaH[14C]O[18O]O+ 2.470e-022 2.266e-022 -21.607 -21.645 -0.037 (0) + Ca[14C]O2[18O] 4.062e-023 4.069e-023 -22.391 -22.391 0.001 (0) + H[14C][18O]O[18O]- 2.334e-023 2.135e-023 -22.632 -22.671 -0.039 (0) + H[14C]O[18O]2- 2.334e-023 2.135e-023 -22.632 -22.671 -0.039 (0) + H[14C][18O]2O- 2.334e-023 2.135e-023 -22.632 -22.671 -0.039 (0) + [14C]O2[18O]-2 2.084e-023 1.460e-023 -22.681 -22.836 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -69.236 -69.235 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -72.237 -72.236 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.20 -19.06 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.81 -23.31 -1.50 [14C][18O]2 + [14C]H4(g) -29.15 -32.01 -2.86 [14C]H4 + [14C]O2(g) -16.44 -17.91 -1.47 [14C]O2 + [14C]O[18O](g) -18.83 -20.61 -1.79 [14C]O[18O] + [18O]2(g) -69.95 -72.24 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.97 -14.82 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.12 -9.42 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.91 -6.72 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.81 -12.12 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.24 -17.10 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.62 -12.77 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.94 -66.84 -2.89 O2 + O[18O](g) -66.64 -69.54 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 90. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 89. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 4.1500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 5.67e-019 5.67e-019 1.13e-015 + Ca[14C]O2[18O](s) 3.49e-021 3.49e-021 6.98e-018 + Ca[14C]O[18O]2(s) 7.16e-024 7.16e-024 1.43e-020 + Ca[14C][18O]3(s) 4.90e-027 3.90e-027 9.80e-024 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9847 permil + R(13C) 1.11645e-002 -1.4087 permil + R(14C) 1.14486e-015 0.097362 pmc + R(18O) H2O(l) 1.99520e-003 -4.9862 permil + R(18O) OH- 1.92123e-003 -41.874 permil + R(18O) H3O+ 2.04134e-003 18.022 permil + R(13C) CO2(aq) 1.10846e-002 -8.5552 permil + R(14C) CO2(aq) 1.12852e-015 0.095972 pmc + R(18O) CO2(aq) 2.07917e-003 36.888 permil + R(18O) HCO3- 1.99520e-003 -4.9862 permil + R(13C) HCO3- 1.11810e-002 0.07022 permil + R(14C) HCO3- 1.14824e-015 0.097649 pmc + R(18O) CO3-2 1.99520e-003 -4.9862 permil + R(13C) CO3-2 1.11649e-002 -1.365 permil + R(14C) CO3-2 1.14495e-015 0.097369 pmc + R(13C) CH4(aq) 1.10846e-002 -8.5552 permil + R(14C) CH4(aq) 1.12852e-015 0.095972 pmc + R(18O) Calcite 2.05264e-003 23.66 permil + R(13C) Calcite 1.12031e-002 2.051 permil + R(14C) Calcite 1.15280e-015 0.098036 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6726e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 1.1102e-011 0 +Alpha 14C CH4(aq)/CO2(aq) 1 5.107e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.520e-005 6.501e-005 + [14C] 6.686e-018 6.666e-018 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.170 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.623e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 48 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 7.013e-018 + CH4 7.013e-018 7.025e-018 -17.154 -17.153 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 3.268e-013 + H2 1.634e-013 1.637e-013 -12.787 -12.786 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.810 -66.810 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -69.209 -69.209 0.001 (0) +[13C](-4) 7.774e-020 + [13C]H4 7.774e-020 7.787e-020 -19.109 -19.109 0.001 (0) +[13C](4) 6.520e-005 + H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) +[14C](-4) 7.915e-033 + [14C]H4 7.915e-033 7.928e-033 -32.102 -32.101 0.001 (0) +[14C](4) 6.686e-018 + H[14C]O3- 5.401e-018 4.941e-018 -17.268 -17.306 -0.039 (0) + [14C]O2 1.124e-018 1.126e-018 -17.949 -17.949 0.001 (0) + CaH[14C]O3+ 1.140e-019 1.046e-019 -18.943 -18.980 -0.037 (0) + H[14C][18O]O2- 1.078e-020 9.858e-021 -19.968 -20.006 -0.039 (0) + H[14C]O[18O]O- 1.078e-020 9.858e-021 -19.968 -20.006 -0.039 (0) + H[14C]O2[18O]- 1.078e-020 9.858e-021 -19.968 -20.006 -0.039 (0) + Ca[14C]O3 6.252e-021 6.262e-021 -20.204 -20.203 0.001 (0) + [14C]O[18O] 4.673e-021 4.681e-021 -20.330 -20.330 0.001 (0) + [14C]O3-2 3.207e-021 2.247e-021 -20.494 -20.648 -0.155 (0) + CaH[14C]O2[18O]+ 2.275e-022 2.087e-022 -21.643 -21.680 -0.037 (0) + CaH[14C][18O]O2+ 2.275e-022 2.087e-022 -21.643 -21.680 -0.037 (0) + CaH[14C]O[18O]O+ 2.275e-022 2.087e-022 -21.643 -21.680 -0.037 (0) + Ca[14C]O2[18O] 3.742e-023 3.748e-023 -22.427 -22.426 0.001 (0) + H[14C]O[18O]2- 2.150e-023 1.967e-023 -22.668 -22.706 -0.039 (0) + H[14C][18O]2O- 2.150e-023 1.967e-023 -22.668 -22.706 -0.039 (0) + H[14C][18O]O[18O]- 2.150e-023 1.967e-023 -22.668 -22.706 -0.039 (0) + [14C]O2[18O]-2 1.920e-023 1.345e-023 -22.717 -22.871 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -69.209 -69.209 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -72.210 -72.210 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.25 -19.11 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.85 -23.35 -1.50 [14C][18O]2 + [14C]H4(g) -29.24 -32.10 -2.86 [14C]H4 + [14C]O2(g) -16.48 -17.95 -1.47 [14C]O2 + [14C]O[18O](g) -18.86 -20.65 -1.79 [14C]O[18O] + [18O]2(g) -69.92 -72.21 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -23.01 -14.85 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.16 -9.45 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.95 -6.75 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.84 -12.15 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.29 -17.15 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.64 -12.79 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.92 -66.81 -2.89 O2 + O[18O](g) -66.62 -69.51 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 91. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 90. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 4.2000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 5.22e-019 5.22e-019 1.04e-015 + Ca[14C]O2[18O](s) 3.21e-021 3.21e-021 6.43e-018 + Ca[14C]O[18O]2(s) 6.60e-024 6.60e-024 1.32e-020 + Ca[14C][18O]3(s) 4.51e-027 3.51e-027 9.03e-024 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9846 permil + R(13C) 1.11645e-002 -1.4071 permil + R(14C) 1.05468e-015 0.089692 pmc + R(18O) H2O(l) 1.99520e-003 -4.9861 permil + R(18O) OH- 1.92124e-003 -41.874 permil + R(18O) H3O+ 2.04134e-003 18.022 permil + R(13C) CO2(aq) 1.10846e-002 -8.5536 permil + R(14C) CO2(aq) 1.03963e-015 0.088412 pmc + R(18O) CO2(aq) 2.07917e-003 36.888 permil + R(18O) HCO3- 1.99520e-003 -4.9861 permil + R(13C) HCO3- 1.11810e-002 0.071857 permil + R(14C) HCO3- 1.05779e-015 0.089957 pmc + R(18O) CO3-2 1.99520e-003 -4.9861 permil + R(13C) CO3-2 1.11650e-002 -1.3633 permil + R(14C) CO3-2 1.05476e-015 0.089699 pmc + R(13C) CH4(aq) 1.10846e-002 -8.5536 permil + R(14C) CH4(aq) 1.03963e-015 0.088412 pmc + R(18O) Calcite 2.05264e-003 23.66 permil + R(13C) Calcite 1.12031e-002 2.0527 permil + R(14C) Calcite 1.06199e-015 0.090314 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.4409e-013 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7188e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -7.7716e-013 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.3323e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.520e-005 6.501e-005 + [14C] 6.159e-018 6.141e-018 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.108 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.606e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 36 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 2.261e-018 + CH4 2.261e-018 2.264e-018 -17.646 -17.645 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 2.462e-013 + H2 1.231e-013 1.233e-013 -12.910 -12.909 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.564 -66.564 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -68.963 -68.963 0.001 (0) +[13C](-4) 2.506e-020 + [13C]H4 2.506e-020 2.510e-020 -19.601 -19.600 0.001 (0) +[13C](4) 6.520e-005 + H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) +[14C](-4) 2.350e-033 + [14C]H4 2.350e-033 2.354e-033 -32.629 -32.628 0.001 (0) +[14C](4) 6.159e-018 + H[14C]O3- 4.975e-018 4.552e-018 -17.303 -17.342 -0.039 (0) + [14C]O2 1.035e-018 1.037e-018 -17.985 -17.984 0.001 (0) + CaH[14C]O3+ 1.051e-019 9.638e-020 -18.979 -19.016 -0.037 (0) + H[14C][18O]O2- 9.927e-021 9.082e-021 -20.003 -20.042 -0.039 (0) + H[14C]O[18O]O- 9.927e-021 9.082e-021 -20.003 -20.042 -0.039 (0) + H[14C]O2[18O]- 9.927e-021 9.082e-021 -20.003 -20.042 -0.039 (0) + Ca[14C]O3 5.759e-021 5.769e-021 -20.240 -20.239 0.001 (0) + [14C]O[18O] 4.305e-021 4.312e-021 -20.366 -20.365 0.001 (0) + [14C]O3-2 2.955e-021 2.070e-021 -20.530 -20.684 -0.155 (0) + CaH[14C]O2[18O]+ 2.096e-022 1.923e-022 -21.679 -21.716 -0.037 (0) + CaH[14C][18O]O2+ 2.096e-022 1.923e-022 -21.679 -21.716 -0.037 (0) + CaH[14C]O[18O]O+ 2.096e-022 1.923e-022 -21.679 -21.716 -0.037 (0) + Ca[14C]O2[18O] 3.447e-023 3.453e-023 -22.463 -22.462 0.001 (0) + H[14C][18O]2O- 1.981e-023 1.812e-023 -22.703 -22.742 -0.039 (0) + H[14C][18O]O[18O]- 1.981e-023 1.812e-023 -22.703 -22.742 -0.039 (0) + H[14C]O[18O]2- 1.981e-023 1.812e-023 -22.703 -22.742 -0.039 (0) + [14C]O2[18O]-2 1.768e-023 1.239e-023 -22.752 -22.907 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -68.963 -68.963 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -71.965 -71.964 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.74 -19.60 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.88 -23.38 -1.50 [14C][18O]2 + [14C]H4(g) -29.77 -32.63 -2.86 [14C]H4 + [14C]O2(g) -16.52 -17.98 -1.47 [14C]O2 + [14C]O[18O](g) -18.90 -20.68 -1.79 [14C]O[18O] + [18O]2(g) -69.67 -71.96 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -23.04 -14.89 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.19 -9.49 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.98 -6.79 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.88 -12.19 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.79 -17.65 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.76 -12.91 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.67 -66.56 -2.89 O2 + O[18O](g) -66.37 -69.26 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 92. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 91. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 4.2500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 4.81e-019 4.81e-019 9.62e-016 + Ca[14C]O2[18O](s) 2.96e-021 2.96e-021 5.92e-018 + Ca[14C]O[18O]2(s) 6.08e-024 6.08e-024 1.22e-020 + Ca[14C][18O]3(s) 4.16e-027 3.16e-027 8.32e-024 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.9844 permil + R(13C) 1.11645e-002 -1.4056 permil + R(14C) 9.71599e-016 0.082627 pmc + R(18O) H2O(l) 1.99520e-003 -4.986 permil + R(18O) OH- 1.92124e-003 -41.873 permil + R(18O) H3O+ 2.04134e-003 18.022 permil + R(13C) CO2(aq) 1.10846e-002 -8.5521 permil + R(14C) CO2(aq) 9.57732e-016 0.081448 pmc + R(18O) CO2(aq) 2.07917e-003 36.888 permil + R(18O) HCO3- 1.99520e-003 -4.986 permil + R(13C) HCO3- 1.11810e-002 0.073366 permil + R(14C) HCO3- 9.74469e-016 0.082871 pmc + R(18O) CO3-2 1.99520e-003 -4.986 permil + R(13C) CO3-2 1.11650e-002 -1.3618 permil + R(14C) CO3-2 9.71674e-016 0.082633 pmc + R(13C) CH4(aq) 1.10846e-002 -8.5521 permil + R(14C) CH4(aq) 9.57732e-016 0.081448 pmc + R(18O) Calcite 2.05264e-003 23.661 permil + R(13C) Calcite 1.12032e-002 2.0542 permil + R(14C) Calcite 9.78333e-016 0.0832 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.9984e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5282e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.4211e-011 0 +Alpha 14C CH4(aq)/CO2(aq) 1 9.992e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.520e-005 6.501e-005 + [14C] 5.674e-018 5.657e-018 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.125 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.589e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 26 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 3.077e-018 + CH4 3.077e-018 3.082e-018 -17.512 -17.511 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 2.659e-013 + H2 1.330e-013 1.332e-013 -12.876 -12.876 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.631 -66.631 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -69.030 -69.030 0.001 (0) +[13C](-4) 3.410e-020 + [13C]H4 3.410e-020 3.416e-020 -19.467 -19.466 0.001 (0) +[13C](4) 6.520e-005 + H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) +[14C](-4) 2.947e-033 + [14C]H4 2.947e-033 2.952e-033 -32.531 -32.530 0.001 (0) +[14C](4) 5.674e-018 + H[14C]O3- 4.583e-018 4.193e-018 -17.339 -17.377 -0.039 (0) + [14C]O2 9.537e-019 9.553e-019 -18.021 -18.020 0.001 (0) + CaH[14C]O3+ 9.679e-020 8.878e-020 -19.014 -19.052 -0.037 (0) + H[14C][18O]O2- 9.145e-021 8.366e-021 -20.039 -20.077 -0.039 (0) + H[14C]O[18O]O- 9.145e-021 8.366e-021 -20.039 -20.077 -0.039 (0) + H[14C]O2[18O]- 9.145e-021 8.366e-021 -20.039 -20.077 -0.039 (0) + Ca[14C]O3 5.306e-021 5.315e-021 -20.275 -20.275 0.001 (0) + [14C]O[18O] 3.966e-021 3.972e-021 -20.402 -20.401 0.001 (0) + [14C]O3-2 2.722e-021 1.907e-021 -20.565 -20.720 -0.155 (0) + CaH[14C]O2[18O]+ 1.931e-022 1.771e-022 -21.714 -21.752 -0.037 (0) + CaH[14C][18O]O2+ 1.931e-022 1.771e-022 -21.714 -21.752 -0.037 (0) + CaH[14C]O[18O]O+ 1.931e-022 1.771e-022 -21.714 -21.752 -0.037 (0) + Ca[14C]O2[18O] 3.176e-023 3.181e-023 -22.498 -22.497 0.001 (0) + H[14C][18O]O[18O]- 1.825e-023 1.669e-023 -22.739 -22.777 -0.039 (0) + H[14C]O[18O]2- 1.825e-023 1.669e-023 -22.739 -22.777 -0.039 (0) + H[14C][18O]2O- 1.825e-023 1.669e-023 -22.739 -22.777 -0.039 (0) + [14C]O2[18O]-2 1.629e-023 1.141e-023 -22.788 -22.943 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -69.030 -69.030 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -72.031 -72.031 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.61 -19.47 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.92 -23.42 -1.50 [14C][18O]2 + [14C]H4(g) -29.67 -32.53 -2.86 [14C]H4 + [14C]O2(g) -16.55 -18.02 -1.47 [14C]O2 + [14C]O[18O](g) -18.93 -20.72 -1.79 [14C]O[18O] + [18O]2(g) -69.74 -72.03 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -23.08 -14.93 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.23 -9.53 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.02 -6.83 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.92 -12.23 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.65 -17.51 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.73 -12.88 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.74 -66.63 -2.89 O2 + O[18O](g) -66.44 -69.33 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 93. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 92. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 4.3000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 4.43e-019 4.43e-019 8.86e-016 + Ca[14C]O2[18O](s) 2.73e-021 2.73e-021 5.45e-018 + Ca[14C]O[18O]2(s) 5.60e-024 5.60e-024 1.12e-020 + Ca[14C][18O]3(s) 3.83e-027 2.83e-027 7.66e-024 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.9843 permil + R(13C) 1.11645e-002 -1.4042 permil + R(14C) 8.95064e-016 0.076118 pmc + R(18O) H2O(l) 1.99520e-003 -4.9858 permil + R(18O) OH- 1.92124e-003 -41.873 permil + R(18O) H3O+ 2.04134e-003 18.022 permil + R(13C) CO2(aq) 1.10846e-002 -8.5507 permil + R(14C) CO2(aq) 8.82290e-016 0.075032 pmc + R(18O) CO2(aq) 2.07917e-003 36.888 permil + R(18O) HCO3- 1.99520e-003 -4.9858 permil + R(13C) HCO3- 1.11810e-002 0.074756 permil + R(14C) HCO3- 8.97708e-016 0.076343 pmc + R(18O) CO3-2 1.99520e-003 -4.9858 permil + R(13C) CO3-2 1.11650e-002 -1.3604 permil + R(14C) CO3-2 8.95133e-016 0.076124 pmc + R(13C) CH4(aq) 1.10846e-002 -8.5507 permil + R(14C) CH4(aq) 8.82290e-016 0.075032 pmc + R(18O) Calcite 2.05264e-003 23.661 permil + R(13C) Calcite 1.12032e-002 2.0556 permil + R(14C) Calcite 9.01268e-016 0.076646 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.3299e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6671e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 1.4433e-011 0 +Alpha 14C CH4(aq)/CO2(aq) 1 8.4377e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.520e-005 6.501e-005 + [14C] 5.227e-018 5.212e-018 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.130 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.568e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 24 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 3.404e-018 + CH4 3.404e-018 3.409e-018 -17.468 -17.467 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 2.727e-013 + H2 1.364e-013 1.366e-013 -12.865 -12.865 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.653 -66.653 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -69.052 -69.052 0.001 (0) +[13C](-4) 3.773e-020 + [13C]H4 3.773e-020 3.779e-020 -19.423 -19.423 0.001 (0) +[13C](4) 6.520e-005 + H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) +[14C](-4) 3.003e-033 + [14C]H4 3.003e-033 3.008e-033 -32.522 -32.522 0.001 (0) +[14C](4) 5.227e-018 + H[14C]O3- 4.222e-018 3.863e-018 -17.374 -17.413 -0.039 (0) + [14C]O2 8.786e-019 8.800e-019 -18.056 -18.056 0.001 (0) + CaH[14C]O3+ 8.916e-020 8.179e-020 -19.050 -19.087 -0.037 (0) + H[14C][18O]O2- 8.424e-021 7.707e-021 -20.074 -20.113 -0.039 (0) + H[14C]O[18O]O- 8.424e-021 7.707e-021 -20.074 -20.113 -0.039 (0) + H[14C]O2[18O]- 8.424e-021 7.707e-021 -20.074 -20.113 -0.039 (0) + Ca[14C]O3 4.888e-021 4.896e-021 -20.311 -20.310 0.001 (0) + [14C]O[18O] 3.653e-021 3.659e-021 -20.437 -20.437 0.001 (0) + [14C]O3-2 2.507e-021 1.757e-021 -20.601 -20.755 -0.155 (0) + CaH[14C]O2[18O]+ 1.779e-022 1.632e-022 -21.750 -21.787 -0.037 (0) + CaH[14C][18O]O2+ 1.779e-022 1.632e-022 -21.750 -21.787 -0.037 (0) + CaH[14C]O[18O]O+ 1.779e-022 1.632e-022 -21.750 -21.787 -0.037 (0) + Ca[14C]O2[18O] 2.926e-023 2.930e-023 -22.534 -22.533 0.001 (0) + H[14C]O[18O]2- 1.681e-023 1.538e-023 -22.774 -22.813 -0.039 (0) + H[14C][18O]2O- 1.681e-023 1.538e-023 -22.774 -22.813 -0.039 (0) + H[14C][18O]O[18O]- 1.681e-023 1.538e-023 -22.774 -22.813 -0.039 (0) + [14C]O2[18O]-2 1.501e-023 1.051e-023 -22.824 -22.978 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -69.052 -69.052 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -72.053 -72.053 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.56 -19.42 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.95 -23.46 -1.50 [14C][18O]2 + [14C]H4(g) -29.66 -32.52 -2.86 [14C]H4 + [14C]O2(g) -16.59 -18.06 -1.47 [14C]O2 + [14C]O[18O](g) -18.97 -20.76 -1.79 [14C]O[18O] + [18O]2(g) -69.76 -72.05 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -23.12 -14.96 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.26 -9.56 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.05 -6.86 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.95 -12.26 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.61 -17.47 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.71 -12.86 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.76 -66.65 -2.89 O2 + O[18O](g) -66.46 -69.35 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 94. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 93. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 4.3500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 4.08e-019 4.08e-019 8.16e-016 + Ca[14C]O2[18O](s) 2.51e-021 2.51e-021 5.03e-018 + Ca[14C]O[18O]2(s) 5.16e-024 5.16e-024 1.03e-020 + Ca[14C][18O]3(s) 3.53e-027 2.53e-027 7.06e-024 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.9842 permil + R(13C) 1.11645e-002 -1.4029 permil + R(14C) 8.24558e-016 0.070122 pmc + R(18O) H2O(l) 1.99520e-003 -4.9857 permil + R(18O) OH- 1.92124e-003 -41.873 permil + R(18O) H3O+ 2.04134e-003 18.022 permil + R(13C) CO2(aq) 1.10846e-002 -8.5495 permil + R(14C) CO2(aq) 8.12790e-016 0.069121 pmc + R(18O) CO2(aq) 2.07917e-003 36.889 permil + R(18O) HCO3- 1.99520e-003 -4.9857 permil + R(13C) HCO3- 1.11811e-002 0.076037 permil + R(14C) HCO3- 8.26993e-016 0.070329 pmc + R(18O) CO3-2 1.99520e-003 -4.9857 permil + R(13C) CO3-2 1.11650e-002 -1.3592 permil + R(14C) CO3-2 8.24621e-016 0.070128 pmc + R(13C) CH4(aq) 1.10846e-002 -8.5495 permil + R(14C) CH4(aq) 8.12790e-016 0.069121 pmc + R(18O) Calcite 2.05264e-003 23.661 permil + R(13C) Calcite 1.12032e-002 2.0568 permil + R(14C) Calcite 8.30273e-016 0.070608 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -7.9936e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6557e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 9.3259e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.7542e-011 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.520e-005 6.501e-005 + [14C] 4.815e-018 4.801e-018 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.140 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.583e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 24 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 4.027e-018 + CH4 4.027e-018 4.034e-018 -17.395 -17.394 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 2.845e-013 + H2 1.422e-013 1.425e-013 -12.847 -12.846 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.690 -66.689 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -69.089 -69.088 0.001 (0) +[13C](-4) 4.464e-020 + [13C]H4 4.464e-020 4.472e-020 -19.350 -19.350 0.001 (0) +[13C](4) 6.520e-005 + H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) +[14C](-4) 3.273e-033 + [14C]H4 3.273e-033 3.279e-033 -32.485 -32.484 0.001 (0) +[14C](4) 4.815e-018 + H[14C]O3- 3.890e-018 3.559e-018 -17.410 -17.449 -0.039 (0) + [14C]O2 8.094e-019 8.107e-019 -18.092 -18.091 0.001 (0) + CaH[14C]O3+ 8.214e-020 7.535e-020 -19.085 -19.123 -0.037 (0) + H[14C][18O]O2- 7.761e-021 7.100e-021 -20.110 -20.149 -0.039 (0) + H[14C]O[18O]O- 7.761e-021 7.100e-021 -20.110 -20.149 -0.039 (0) + H[14C]O2[18O]- 7.761e-021 7.100e-021 -20.110 -20.149 -0.039 (0) + Ca[14C]O3 4.503e-021 4.510e-021 -20.347 -20.346 0.001 (0) + [14C]O[18O] 3.366e-021 3.371e-021 -20.473 -20.472 0.001 (0) + [14C]O3-2 2.310e-021 1.618e-021 -20.636 -20.791 -0.155 (0) + CaH[14C]O2[18O]+ 1.639e-022 1.503e-022 -21.785 -21.823 -0.037 (0) + CaH[14C][18O]O2+ 1.639e-022 1.503e-022 -21.785 -21.823 -0.037 (0) + CaH[14C]O[18O]O+ 1.639e-022 1.503e-022 -21.785 -21.823 -0.037 (0) + Ca[14C]O2[18O] 2.695e-023 2.700e-023 -22.569 -22.569 0.001 (0) + H[14C][18O]2O- 1.548e-023 1.417e-023 -22.810 -22.849 -0.039 (0) + H[14C][18O]O[18O]- 1.548e-023 1.417e-023 -22.810 -22.849 -0.039 (0) + H[14C]O[18O]2- 1.548e-023 1.417e-023 -22.810 -22.849 -0.039 (0) + [14C]O2[18O]-2 1.383e-023 9.686e-024 -22.859 -23.014 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -69.089 -69.088 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -72.090 -72.089 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.49 -19.35 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -21.99 -23.49 -1.50 [14C][18O]2 + [14C]H4(g) -29.62 -32.48 -2.86 [14C]H4 + [14C]O2(g) -16.62 -18.09 -1.47 [14C]O2 + [14C]O[18O](g) -19.00 -20.79 -1.79 [14C]O[18O] + [18O]2(g) -69.80 -72.09 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -23.15 -15.00 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.30 -9.60 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.09 -6.90 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.99 -12.30 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.53 -17.39 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.70 -12.85 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.80 -66.69 -2.89 O2 + O[18O](g) -66.50 -69.39 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 95. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 94. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 4.4000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 3.76e-019 3.76e-019 7.52e-016 + Ca[14C]O2[18O](s) 2.31e-021 2.31e-021 4.63e-018 + Ca[14C]O[18O]2(s) 4.75e-024 4.75e-024 9.50e-021 + Ca[14C][18O]3(s) 3.25e-027 2.25e-027 6.50e-024 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.984 permil + R(13C) 1.11645e-002 -1.4017 permil + R(14C) 7.59606e-016 0.064598 pmc + R(18O) H2O(l) 1.99520e-003 -4.9855 permil + R(18O) OH- 1.92124e-003 -41.873 permil + R(18O) H3O+ 2.04134e-003 18.022 permil + R(13C) CO2(aq) 1.10846e-002 -8.5483 permil + R(14C) CO2(aq) 7.48764e-016 0.063677 pmc + R(18O) CO2(aq) 2.07917e-003 36.889 permil + R(18O) HCO3- 1.99520e-003 -4.9855 permil + R(13C) HCO3- 1.11811e-002 0.077217 permil + R(14C) HCO3- 7.61849e-016 0.064789 pmc + R(18O) CO3-2 1.99520e-003 -4.9855 permil + R(13C) CO3-2 1.11650e-002 -1.358 permil + R(14C) CO3-2 7.59664e-016 0.064603 pmc + R(13C) CH4(aq) 1.10846e-002 -8.5483 permil + R(14C) CH4(aq) 7.48764e-016 0.063677 pmc + R(18O) Calcite 2.05264e-003 23.661 permil + R(13C) Calcite 1.12032e-002 2.058 permil + R(14C) Calcite 7.64870e-016 0.065046 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.4409e-013 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7565e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.1102e-011 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -2.1316e-011 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.520e-005 6.501e-005 + [14C] 4.436e-018 4.423e-018 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.173 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.530e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 25 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 7.437e-018 + CH4 7.437e-018 7.449e-018 -17.129 -17.128 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 3.316e-013 + H2 1.658e-013 1.661e-013 -12.780 -12.780 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.823 -66.822 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -69.222 -69.221 0.001 (0) +[13C](-4) 8.243e-020 + [13C]H4 8.243e-020 8.257e-020 -19.084 -19.083 0.001 (0) +[13C](4) 6.520e-005 + H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) +[14C](-4) 5.568e-033 + [14C]H4 5.568e-033 5.577e-033 -32.254 -32.254 0.001 (0) +[14C](4) 4.436e-018 + H[14C]O3- 3.583e-018 3.278e-018 -17.446 -17.484 -0.039 (0) + [14C]O2 7.456e-019 7.468e-019 -18.127 -18.127 0.001 (0) + CaH[14C]O3+ 7.567e-020 6.941e-020 -19.121 -19.159 -0.037 (0) + H[14C][18O]O2- 7.149e-021 6.541e-021 -20.146 -20.184 -0.039 (0) + H[14C]O[18O]O- 7.149e-021 6.541e-021 -20.146 -20.184 -0.039 (0) + H[14C]O2[18O]- 7.149e-021 6.541e-021 -20.146 -20.184 -0.039 (0) + Ca[14C]O3 4.148e-021 4.155e-021 -20.382 -20.381 0.001 (0) + [14C]O[18O] 3.100e-021 3.106e-021 -20.509 -20.508 0.001 (0) + [14C]O3-2 2.128e-021 1.491e-021 -20.672 -20.827 -0.155 (0) + CaH[14C]O2[18O]+ 1.510e-022 1.385e-022 -21.821 -21.859 -0.037 (0) + CaH[14C][18O]O2+ 1.510e-022 1.385e-022 -21.821 -21.859 -0.037 (0) + CaH[14C]O[18O]O+ 1.510e-022 1.385e-022 -21.821 -21.859 -0.037 (0) + Ca[14C]O2[18O] 2.483e-023 2.487e-023 -22.605 -22.604 0.001 (0) + H[14C][18O]O[18O]- 1.426e-023 1.305e-023 -22.846 -22.884 -0.039 (0) + H[14C]O[18O]2- 1.426e-023 1.305e-023 -22.846 -22.884 -0.039 (0) + H[14C][18O]2O- 1.426e-023 1.305e-023 -22.846 -22.884 -0.039 (0) + [14C]O2[18O]-2 1.274e-023 8.923e-024 -22.895 -23.049 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -69.222 -69.221 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -72.223 -72.222 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.22 -19.08 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -22.02 -23.53 -1.50 [14C][18O]2 + [14C]H4(g) -29.39 -32.25 -2.86 [14C]H4 + [14C]O2(g) -16.66 -18.13 -1.47 [14C]O2 + [14C]O[18O](g) -19.04 -20.83 -1.79 [14C]O[18O] + [18O]2(g) -69.93 -72.22 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -23.19 -15.03 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.33 -9.63 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.12 -6.93 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -20.02 -12.33 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.27 -17.13 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.63 -12.78 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.93 -66.82 -2.89 O2 + O[18O](g) -66.63 -69.52 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 96. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 95. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 4.4500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 3.46e-019 3.46e-019 6.93e-016 + Ca[14C]O2[18O](s) 2.13e-021 2.13e-021 4.26e-018 + Ca[14C]O[18O]2(s) 4.38e-024 4.38e-024 8.75e-021 + Ca[14C][18O]3(s) 2.99e-027 1.99e-027 5.99e-024 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.9839 permil + R(13C) 1.11645e-002 -1.4007 permil + R(14C) 6.99770e-016 0.05951 pmc + R(18O) H2O(l) 1.99520e-003 -4.9854 permil + R(18O) OH- 1.92124e-003 -41.873 permil + R(18O) H3O+ 2.04134e-003 18.023 permil + R(13C) CO2(aq) 1.10846e-002 -8.5472 permil + R(14C) CO2(aq) 6.89782e-016 0.058661 pmc + R(18O) CO2(aq) 2.07917e-003 36.889 permil + R(18O) HCO3- 1.99520e-003 -4.9854 permil + R(13C) HCO3- 1.11811e-002 0.078305 permil + R(14C) HCO3- 7.01837e-016 0.059686 pmc + R(18O) CO3-2 1.99520e-003 -4.9854 permil + R(13C) CO3-2 1.11650e-002 -1.3569 permil + R(14C) CO3-2 6.99824e-016 0.059515 pmc + R(13C) CH4(aq) 1.10846e-002 -8.5472 permil + R(14C) CH4(aq) 6.89782e-016 0.058661 pmc + R(18O) Calcite 2.05265e-003 23.661 permil + R(13C) Calcite 1.12032e-002 2.0591 permil + R(14C) Calcite 7.04620e-016 0.059922 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 2.2204e-013 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6153e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 2.2204e-013 0 +Alpha 14C CH4(aq)/CO2(aq) 1 4.2188e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.520e-005 6.501e-005 + [14C] 4.087e-018 4.075e-018 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.207 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.534e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 27 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 1.383e-017 + CH4 1.383e-017 1.385e-017 -16.859 -16.859 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 3.872e-013 + H2 1.936e-013 1.939e-013 -12.713 -12.712 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.958 -66.957 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -69.357 -69.356 0.001 (0) +[13C](-4) 1.533e-019 + [13C]H4 1.533e-019 1.535e-019 -18.815 -18.814 0.001 (0) +[13C](4) 6.520e-005 + H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) +[14C](-4) 9.538e-033 + [14C]H4 9.538e-033 9.554e-033 -32.021 -32.020 0.001 (0) +[14C](4) 4.087e-018 + H[14C]O3- 3.301e-018 3.020e-018 -17.481 -17.520 -0.039 (0) + [14C]O2 6.869e-019 6.880e-019 -18.163 -18.162 0.001 (0) + CaH[14C]O3+ 6.971e-020 6.394e-020 -19.157 -19.194 -0.037 (0) + H[14C][18O]O2- 6.586e-021 6.026e-021 -20.181 -20.220 -0.039 (0) + H[14C]O[18O]O- 6.586e-021 6.026e-021 -20.181 -20.220 -0.039 (0) + H[14C]O2[18O]- 6.586e-021 6.026e-021 -20.181 -20.220 -0.039 (0) + Ca[14C]O3 3.821e-021 3.828e-021 -20.418 -20.417 0.001 (0) + [14C]O[18O] 2.856e-021 2.861e-021 -20.544 -20.543 0.001 (0) + [14C]O3-2 1.960e-021 1.373e-021 -20.708 -20.862 -0.155 (0) + CaH[14C]O2[18O]+ 1.391e-022 1.276e-022 -21.857 -21.894 -0.037 (0) + CaH[14C][18O]O2+ 1.391e-022 1.276e-022 -21.857 -21.894 -0.037 (0) + CaH[14C]O[18O]O+ 1.391e-022 1.276e-022 -21.857 -21.894 -0.037 (0) + Ca[14C]O2[18O] 2.287e-023 2.291e-023 -22.641 -22.640 0.001 (0) + H[14C]O[18O]2- 1.314e-023 1.202e-023 -22.881 -22.920 -0.039 (0) + H[14C][18O]2O- 1.314e-023 1.202e-023 -22.881 -22.920 -0.039 (0) + H[14C][18O]O[18O]- 1.314e-023 1.202e-023 -22.881 -22.920 -0.039 (0) + [14C]O2[18O]-2 1.173e-023 8.220e-024 -22.931 -23.085 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -69.357 -69.356 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -72.358 -72.357 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -15.95 -18.81 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -22.06 -23.56 -1.50 [14C][18O]2 + [14C]H4(g) -29.16 -32.02 -2.86 [14C]H4 + [14C]O2(g) -16.69 -18.16 -1.47 [14C]O2 + [14C]O[18O](g) -19.08 -20.86 -1.79 [14C]O[18O] + [18O]2(g) -70.07 -72.36 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -23.22 -15.07 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.37 -9.67 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.16 -6.97 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -20.06 -12.37 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.00 -16.86 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.56 -12.71 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -64.06 -66.96 -2.89 O2 + O[18O](g) -66.76 -69.66 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 97. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 96. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 4.5000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 3.19e-019 3.19e-019 6.38e-016 + Ca[14C]O2[18O](s) 1.96e-021 1.96e-021 3.93e-018 + Ca[14C]O[18O]2(s) 4.03e-024 4.03e-024 8.06e-021 + Ca[14C][18O]3(s) 2.76e-027 1.76e-027 5.52e-024 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.9837 permil + R(13C) 1.11646e-002 -1.3997 permil + R(14C) 6.44647e-016 0.054822 pmc + R(18O) H2O(l) 1.99520e-003 -4.9853 permil + R(18O) OH- 1.92124e-003 -41.873 permil + R(18O) H3O+ 2.04134e-003 18.023 permil + R(13C) CO2(aq) 1.10847e-002 -8.5462 permil + R(14C) CO2(aq) 6.35447e-016 0.05404 pmc + R(18O) CO2(aq) 2.07917e-003 36.889 permil + R(18O) HCO3- 1.99520e-003 -4.9853 permil + R(13C) HCO3- 1.11811e-002 0.079307 permil + R(14C) HCO3- 6.46551e-016 0.054984 pmc + R(18O) CO3-2 1.99520e-003 -4.9853 permil + R(13C) CO3-2 1.11650e-002 -1.3559 permil + R(14C) CO3-2 6.44697e-016 0.054826 pmc + R(13C) CH4(aq) 1.10847e-002 -8.5462 permil + R(14C) CH4(aq) 6.35447e-016 0.05404 pmc + R(18O) Calcite 2.05265e-003 23.661 permil + R(13C) Calcite 1.12032e-002 2.0601 permil + R(14C) Calcite 6.49115e-016 0.055202 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6922e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 3.9968e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.6431e-011 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.520e-005 6.501e-005 + [14C] 3.765e-018 3.754e-018 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.203 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.521e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 26 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 1.294e-017 + CH4 1.294e-017 1.296e-017 -16.888 -16.888 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 3.808e-013 + H2 1.904e-013 1.907e-013 -12.720 -12.720 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.943 -66.943 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -69.342 -69.342 0.001 (0) +[13C](-4) 1.434e-019 + [13C]H4 1.434e-019 1.436e-019 -18.844 -18.843 0.001 (0) +[13C](4) 6.520e-005 + H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) +[14C](-4) 8.220e-033 + [14C]H4 8.220e-033 8.233e-033 -32.085 -32.084 0.001 (0) +[14C](4) 3.765e-018 + H[14C]O3- 3.041e-018 2.782e-018 -17.517 -17.556 -0.039 (0) + [14C]O2 6.328e-019 6.338e-019 -18.199 -18.198 0.001 (0) + CaH[14C]O3+ 6.422e-020 5.891e-020 -19.192 -19.230 -0.037 (0) + H[14C][18O]O2- 6.067e-021 5.551e-021 -20.217 -20.256 -0.039 (0) + H[14C]O[18O]O- 6.067e-021 5.551e-021 -20.217 -20.256 -0.039 (0) + H[14C]O2[18O]- 6.067e-021 5.551e-021 -20.217 -20.256 -0.039 (0) + Ca[14C]O3 3.520e-021 3.526e-021 -20.453 -20.453 0.001 (0) + [14C]O[18O] 2.631e-021 2.636e-021 -20.580 -20.579 0.001 (0) + [14C]O3-2 1.806e-021 1.265e-021 -20.743 -20.898 -0.155 (0) + CaH[14C]O2[18O]+ 1.281e-022 1.175e-022 -21.892 -21.930 -0.037 (0) + CaH[14C][18O]O2+ 1.281e-022 1.175e-022 -21.892 -21.930 -0.037 (0) + CaH[14C]O[18O]O+ 1.281e-022 1.175e-022 -21.892 -21.930 -0.037 (0) + Ca[14C]O2[18O] 2.107e-023 2.111e-023 -22.676 -22.676 0.001 (0) + H[14C][18O]2O- 1.211e-023 1.108e-023 -22.917 -22.956 -0.039 (0) + H[14C][18O]O[18O]- 1.211e-023 1.108e-023 -22.917 -22.956 -0.039 (0) + H[14C]O[18O]2- 1.211e-023 1.108e-023 -22.917 -22.956 -0.039 (0) + [14C]O2[18O]-2 1.081e-023 7.572e-024 -22.966 -23.121 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -69.342 -69.342 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -72.343 -72.343 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -15.98 -18.84 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -22.09 -23.60 -1.50 [14C][18O]2 + [14C]H4(g) -29.22 -32.08 -2.86 [14C]H4 + [14C]O2(g) -16.73 -18.20 -1.47 [14C]O2 + [14C]O[18O](g) -19.11 -20.90 -1.79 [14C]O[18O] + [18O]2(g) -70.05 -72.34 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -23.26 -15.10 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.41 -9.70 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.20 -7.00 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -20.09 -12.40 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.03 -16.89 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.57 -12.72 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -64.05 -66.94 -2.89 O2 + O[18O](g) -66.75 -69.64 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 98. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 97. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 4.5500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 2.94e-019 2.94e-019 5.88e-016 + Ca[14C]O2[18O](s) 1.81e-021 1.81e-021 3.62e-018 + Ca[14C]O[18O]2(s) 3.71e-024 3.71e-024 7.43e-021 + Ca[14C][18O]3(s) 2.54e-027 1.54e-027 5.08e-024 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.9836 permil + R(13C) 1.11646e-002 -1.3987 permil + R(14C) 5.93867e-016 0.050504 pmc + R(18O) H2O(l) 1.99520e-003 -4.9851 permil + R(18O) OH- 1.92124e-003 -41.873 permil + R(18O) H3O+ 2.04134e-003 18.023 permil + R(13C) CO2(aq) 1.10847e-002 -8.5453 permil + R(14C) CO2(aq) 5.85391e-016 0.049783 pmc + R(18O) CO2(aq) 2.07917e-003 36.889 permil + R(18O) HCO3- 1.99520e-003 -4.9851 permil + R(13C) HCO3- 1.11811e-002 0.080231 permil + R(14C) HCO3- 5.95621e-016 0.050653 pmc + R(18O) CO3-2 1.99520e-003 -4.9851 permil + R(13C) CO3-2 1.11651e-002 -1.355 permil + R(14C) CO3-2 5.93913e-016 0.050508 pmc + R(13C) CH4(aq) 1.10847e-002 -8.5453 permil + R(14C) CH4(aq) 5.85391e-016 0.049783 pmc + R(18O) Calcite 2.05265e-003 23.661 permil + R(13C) Calcite 1.12032e-002 2.061 permil + R(14C) Calcite 5.97983e-016 0.050854 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6072e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 0 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -6.1062e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.520e-005 6.501e-005 + [14C] 3.468e-018 3.458e-018 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.223 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.521e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 29 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 1.877e-017 + CH4 1.877e-017 1.880e-017 -16.727 -16.726 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 4.180e-013 + H2 2.090e-013 2.093e-013 -12.680 -12.679 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -67.024 -67.023 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -69.423 -69.422 0.001 (0) +[13C](-4) 2.081e-019 + [13C]H4 2.081e-019 2.084e-019 -18.682 -18.681 0.001 (0) +[13C](4) 6.520e-005 + H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-008 4.597e-008 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) +[14C](-4) 1.099e-032 + [14C]H4 1.099e-032 1.101e-032 -31.959 -31.958 0.001 (0) +[14C](4) 3.468e-018 + H[14C]O3- 2.801e-018 2.563e-018 -17.553 -17.591 -0.039 (0) + [14C]O2 5.829e-019 5.839e-019 -18.234 -18.234 0.001 (0) + CaH[14C]O3+ 5.916e-020 5.427e-020 -19.228 -19.265 -0.037 (0) + H[14C][18O]O2- 5.589e-021 5.114e-021 -20.253 -20.291 -0.039 (0) + H[14C]O[18O]O- 5.589e-021 5.114e-021 -20.253 -20.291 -0.039 (0) + H[14C]O2[18O]- 5.589e-021 5.114e-021 -20.253 -20.291 -0.039 (0) + Ca[14C]O3 3.243e-021 3.248e-021 -20.489 -20.488 0.001 (0) + [14C]O[18O] 2.424e-021 2.428e-021 -20.615 -20.615 0.001 (0) + [14C]O3-2 1.664e-021 1.165e-021 -20.779 -20.934 -0.155 (0) + CaH[14C]O2[18O]+ 1.180e-022 1.083e-022 -21.928 -21.965 -0.037 (0) + CaH[14C][18O]O2+ 1.180e-022 1.083e-022 -21.928 -21.965 -0.037 (0) + CaH[14C]O[18O]O+ 1.180e-022 1.083e-022 -21.928 -21.965 -0.037 (0) + Ca[14C]O2[18O] 1.941e-023 1.944e-023 -22.712 -22.711 0.001 (0) + H[14C][18O]O[18O]- 1.115e-023 1.020e-023 -22.953 -22.991 -0.039 (0) + H[14C]O[18O]2- 1.115e-023 1.020e-023 -22.953 -22.991 -0.039 (0) + H[14C][18O]2O- 1.115e-023 1.020e-023 -22.953 -22.991 -0.039 (0) + [14C]O2[18O]-2 9.958e-024 6.976e-024 -23.002 -23.156 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -69.423 -69.422 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -72.424 -72.423 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -15.82 -18.68 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -22.13 -23.63 -1.50 [14C][18O]2 + [14C]H4(g) -29.10 -31.96 -2.86 [14C]H4 + [14C]O2(g) -16.77 -18.23 -1.47 [14C]O2 + [14C]O[18O](g) -19.15 -20.93 -1.79 [14C]O[18O] + [18O]2(g) -70.13 -72.42 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -23.29 -15.14 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.44 -9.74 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.23 -7.04 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -20.13 -12.44 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -13.87 -16.73 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.53 -12.68 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -64.13 -67.02 -2.89 O2 + O[18O](g) -66.83 -69.72 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 99. +------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 98. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 4.6000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 2.71e-019 2.71e-019 5.41e-016 + Ca[14C]O2[18O](s) 1.67e-021 1.67e-021 3.33e-018 + Ca[14C]O[18O]2(s) 3.42e-024 3.42e-024 6.84e-021 + Ca[14C][18O]3(s) 2.34e-027 1.34e-027 4.68e-024 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.9835 permil + R(13C) 1.11646e-002 -1.3979 permil + R(14C) 5.47087e-016 0.046525 pmc + R(18O) H2O(l) 1.99520e-003 -4.985 permil + R(18O) OH- 1.92124e-003 -41.873 permil + R(18O) H3O+ 2.04134e-003 18.023 permil + R(13C) CO2(aq) 1.10847e-002 -8.5445 permil + R(14C) CO2(aq) 5.39279e-016 0.045861 pmc + R(18O) CO2(aq) 2.07917e-003 36.889 permil + R(18O) HCO3- 1.99520e-003 -4.985 permil + R(13C) HCO3- 1.11811e-002 0.081082 permil + R(14C) HCO3- 5.48703e-016 0.046663 pmc + R(18O) CO3-2 1.99520e-003 -4.985 permil + R(13C) CO3-2 1.11651e-002 -1.3541 permil + R(14C) CO3-2 5.47129e-016 0.046529 pmc + R(13C) CH4(aq) 1.10847e-002 -8.5445 permil + R(14C) CH4(aq) 5.39279e-016 0.045861 pmc + R(18O) Calcite 2.05265e-003 23.662 permil + R(13C) Calcite 1.12033e-002 2.0619 permil + R(14C) Calcite 5.50878e-016 0.046848 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.9984e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6555e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 1.1102e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.5321e-011 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.520e-005 6.501e-005 + [14C] 3.195e-018 3.186e-018 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.245 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.500e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 28 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 2.817e-017 + CH4 2.817e-017 2.821e-017 -16.550 -16.550 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 4.626e-013 + H2 2.313e-013 2.317e-013 -12.636 -12.635 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -67.112 -67.112 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -69.511 -69.510 0.001 (0) +[13C](-4) 3.122e-019 + [13C]H4 3.122e-019 3.127e-019 -18.506 -18.505 0.001 (0) +[13C](4) 6.520e-005 + H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-008 4.598e-008 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.093e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) +[14C](-4) 1.519e-032 + [14C]H4 1.519e-032 1.521e-032 -31.818 -31.818 0.001 (0) +[14C](4) 3.195e-018 + H[14C]O3- 2.581e-018 2.361e-018 -17.588 -17.627 -0.039 (0) + [14C]O2 5.370e-019 5.379e-019 -18.270 -18.269 0.001 (0) + CaH[14C]O3+ 5.450e-020 4.999e-020 -19.264 -19.301 -0.037 (0) + H[14C][18O]O2- 5.149e-021 4.711e-021 -20.288 -20.327 -0.039 (0) + H[14C]O[18O]O- 5.149e-021 4.711e-021 -20.288 -20.327 -0.039 (0) + H[14C]O2[18O]- 5.149e-021 4.711e-021 -20.288 -20.327 -0.039 (0) + Ca[14C]O3 2.988e-021 2.992e-021 -20.525 -20.524 0.001 (0) + [14C]O[18O] 2.233e-021 2.237e-021 -20.651 -20.650 0.001 (0) + [14C]O3-2 1.533e-021 1.074e-021 -20.815 -20.969 -0.155 (0) + CaH[14C]O2[18O]+ 1.087e-022 9.974e-023 -21.964 -22.001 -0.037 (0) + CaH[14C][18O]O2+ 1.087e-022 9.974e-023 -21.964 -22.001 -0.037 (0) + CaH[14C]O[18O]O+ 1.087e-022 9.974e-023 -21.964 -22.001 -0.037 (0) + Ca[14C]O2[18O] 1.788e-023 1.791e-023 -22.748 -22.747 0.001 (0) + H[14C]O[18O]2- 1.027e-023 9.399e-024 -22.988 -23.027 -0.039 (0) + H[14C][18O]2O- 1.027e-023 9.399e-024 -22.988 -23.027 -0.039 (0) + H[14C][18O]O[18O]- 1.027e-023 9.399e-024 -22.988 -23.027 -0.039 (0) + [14C]O2[18O]-2 9.173e-024 6.426e-024 -23.037 -23.192 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -69.511 -69.510 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -72.512 -72.512 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -15.64 -18.50 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -22.17 -23.67 -1.50 [14C][18O]2 + [14C]H4(g) -28.96 -31.82 -2.86 [14C]H4 + [14C]O2(g) -16.80 -18.27 -1.47 [14C]O2 + [14C]O[18O](g) -19.18 -20.97 -1.79 [14C]O[18O] + [18O]2(g) -70.22 -72.51 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -23.33 -15.17 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.48 -9.77 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.27 -7.07 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -20.16 -12.47 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -13.69 -16.55 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.49 -12.64 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -64.22 -67.11 -2.89 O2 + O[18O](g) -66.92 -69.81 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +-------------------------------------- +Reading input data for simulation 100. +-------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 99. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 4.6500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 2.49e-019 2.49e-019 4.99e-016 + Ca[14C]O2[18O](s) 1.54e-021 1.54e-021 3.07e-018 + Ca[14C]O[18O]2(s) 3.15e-024 3.15e-024 6.30e-021 + Ca[14C][18O]3(s) 2.16e-027 1.16e-027 4.31e-024 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.9833 permil + R(13C) 1.11646e-002 -1.3971 permil + R(14C) 5.03991e-016 0.042861 pmc + R(18O) H2O(l) 1.99520e-003 -4.9848 permil + R(18O) OH- 1.92124e-003 -41.872 permil + R(18O) H3O+ 2.04134e-003 18.023 permil + R(13C) CO2(aq) 1.10847e-002 -8.5437 permil + R(14C) CO2(aq) 4.96798e-016 0.042249 pmc + R(18O) CO2(aq) 2.07917e-003 36.889 permil + R(18O) HCO3- 1.99520e-003 -4.9848 permil + R(13C) HCO3- 1.11811e-002 0.081866 permil + R(14C) HCO3- 5.05480e-016 0.042987 pmc + R(18O) CO3-2 1.99520e-003 -4.9848 permil + R(13C) CO3-2 1.11651e-002 -1.3533 permil + R(14C) CO3-2 5.04030e-016 0.042864 pmc + R(13C) CH4(aq) 1.10847e-002 -8.5437 permil + R(14C) CH4(aq) 4.96798e-016 0.042249 pmc + R(18O) Calcite 2.05265e-003 23.662 permil + R(13C) Calcite 1.12033e-002 2.0627 permil + R(14C) Calcite 5.07484e-016 0.043158 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.9984e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5459e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 3.5527e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -4.996e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.520e-005 6.501e-005 + [14C] 2.943e-018 2.935e-018 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.266 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.501e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 28 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 4.159e-017 + CH4 4.159e-017 4.165e-017 -16.381 -16.380 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 5.099e-013 + H2 2.550e-013 2.554e-013 -12.594 -12.593 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -67.197 -67.196 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -69.596 -69.595 0.001 (0) +[13C](-4) 4.610e-019 + [13C]H4 4.610e-019 4.617e-019 -18.336 -18.336 0.001 (0) +[13C](4) 6.520e-005 + H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-008 4.598e-008 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) +[14C](-4) 2.066e-032 + [14C]H4 2.066e-032 2.069e-032 -31.685 -31.684 0.001 (0) +[14C](4) 2.943e-018 + H[14C]O3- 2.377e-018 2.175e-018 -17.624 -17.663 -0.039 (0) + [14C]O2 4.947e-019 4.955e-019 -18.306 -18.305 0.001 (0) + CaH[14C]O3+ 5.020e-020 4.605e-020 -19.299 -19.337 -0.037 (0) + H[14C][18O]O2- 4.744e-021 4.340e-021 -20.324 -20.363 -0.039 (0) + H[14C]O[18O]O- 4.744e-021 4.340e-021 -20.324 -20.363 -0.039 (0) + H[14C]O2[18O]- 4.744e-021 4.340e-021 -20.324 -20.363 -0.039 (0) + Ca[14C]O3 2.752e-021 2.757e-021 -20.560 -20.560 0.001 (0) + [14C]O[18O] 2.057e-021 2.061e-021 -20.687 -20.686 0.001 (0) + [14C]O3-2 1.412e-021 9.891e-022 -20.850 -21.005 -0.155 (0) + CaH[14C]O2[18O]+ 1.002e-022 9.189e-023 -21.999 -22.037 -0.037 (0) + CaH[14C][18O]O2+ 1.002e-022 9.189e-023 -21.999 -22.037 -0.037 (0) + CaH[14C]O[18O]O+ 1.002e-022 9.189e-023 -21.999 -22.037 -0.037 (0) + Ca[14C]O2[18O] 1.647e-023 1.650e-023 -22.783 -22.782 0.001 (0) + H[14C][18O]2O- 9.464e-024 8.659e-024 -23.024 -23.063 -0.039 (0) + H[14C][18O]O[18O]- 9.464e-024 8.659e-024 -23.024 -23.063 -0.039 (0) + H[14C]O[18O]2- 9.464e-024 8.659e-024 -23.024 -23.063 -0.039 (0) + [14C]O2[18O]-2 8.451e-024 5.920e-024 -23.073 -23.228 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -69.596 -69.595 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -72.597 -72.596 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -15.48 -18.34 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -22.20 -23.70 -1.50 [14C][18O]2 + [14C]H4(g) -28.82 -31.68 -2.86 [14C]H4 + [14C]O2(g) -16.84 -18.30 -1.47 [14C]O2 + [14C]O[18O](g) -19.22 -21.00 -1.79 [14C]O[18O] + [18O]2(g) -70.31 -72.60 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -23.37 -15.21 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.51 -9.81 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.30 -7.11 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -20.20 -12.51 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -13.52 -16.38 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.44 -12.59 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -64.30 -67.20 -2.89 O2 + O[18O](g) -67.00 -69.90 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +-------------------------------------- +Reading input data for simulation 101. +-------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 100. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 4.7000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 2.30e-019 2.30e-019 4.59e-016 + Ca[14C]O2[18O](s) 1.41e-021 1.41e-021 2.83e-018 + Ca[14C]O[18O]2(s) 2.90e-024 2.90e-024 5.81e-021 + Ca[14C][18O]3(s) 1.99e-027 9.87e-028 3.97e-024 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.9832 permil + R(13C) 1.11646e-002 -1.3964 permil + R(14C) 4.64291e-016 0.039484 pmc + R(18O) H2O(l) 1.99520e-003 -4.9847 permil + R(18O) OH- 1.92124e-003 -41.872 permil + R(18O) H3O+ 2.04134e-003 18.023 permil + R(13C) CO2(aq) 1.10847e-002 -8.543 permil + R(14C) CO2(aq) 4.57664e-016 0.038921 pmc + R(18O) CO2(aq) 2.07917e-003 36.89 permil + R(18O) HCO3- 1.99520e-003 -4.9847 permil + R(13C) HCO3- 1.11811e-002 0.082589 permil + R(14C) HCO3- 4.65662e-016 0.039601 pmc + R(18O) CO3-2 1.99520e-003 -4.9847 permil + R(13C) CO3-2 1.11651e-002 -1.3526 permil + R(14C) CO3-2 4.64327e-016 0.039487 pmc + R(13C) CH4(aq) 1.10847e-002 -8.543 permil + R(14C) CH4(aq) 4.57664e-016 0.038921 pmc + R(18O) Calcite 2.05265e-003 23.662 permil + R(13C) Calcite 1.12033e-002 2.0634 permil + R(14C) Calcite 4.67509e-016 0.039758 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.2196e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7537e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.0991e-011 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.1435e-011 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.520e-005 6.501e-005 + [14C] 2.711e-018 2.703e-018 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.256 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.482e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 25 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 3.467e-017 + CH4 3.467e-017 3.473e-017 -16.460 -16.459 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 4.872e-013 + H2 2.436e-013 2.440e-013 -12.613 -12.613 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -67.157 -67.157 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -69.556 -69.556 0.001 (0) +[13C](-4) 3.843e-019 + [13C]H4 3.843e-019 3.849e-019 -18.415 -18.415 0.001 (0) +[13C](4) 6.520e-005 + H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-008 4.598e-008 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) +[14C](-4) 1.587e-032 + [14C]H4 1.587e-032 1.589e-032 -31.800 -31.799 0.001 (0) +[14C](4) 2.711e-018 + H[14C]O3- 2.190e-018 2.004e-018 -17.660 -17.698 -0.039 (0) + [14C]O2 4.557e-019 4.565e-019 -18.341 -18.341 0.001 (0) + CaH[14C]O3+ 4.625e-020 4.243e-020 -19.335 -19.372 -0.037 (0) + H[14C][18O]O2- 4.370e-021 3.998e-021 -20.360 -20.398 -0.039 (0) + H[14C]O[18O]O- 4.370e-021 3.998e-021 -20.360 -20.398 -0.039 (0) + H[14C]O2[18O]- 4.370e-021 3.998e-021 -20.360 -20.398 -0.039 (0) + Ca[14C]O3 2.535e-021 2.540e-021 -20.596 -20.595 0.001 (0) + [14C]O[18O] 1.895e-021 1.898e-021 -20.722 -20.722 0.001 (0) + [14C]O3-2 1.301e-021 9.112e-022 -20.886 -21.040 -0.155 (0) + CaH[14C]O2[18O]+ 9.228e-023 8.465e-023 -22.035 -22.072 -0.037 (0) + CaH[14C][18O]O2+ 9.228e-023 8.465e-023 -22.035 -22.072 -0.037 (0) + CaH[14C]O[18O]O+ 9.228e-023 8.465e-023 -22.035 -22.072 -0.037 (0) + Ca[14C]O2[18O] 1.518e-023 1.520e-023 -22.819 -22.818 0.001 (0) + H[14C][18O]O[18O]- 8.719e-024 7.977e-024 -23.060 -23.098 -0.039 (0) + H[14C]O[18O]2- 8.719e-024 7.977e-024 -23.060 -23.098 -0.039 (0) + H[14C][18O]2O- 8.719e-024 7.977e-024 -23.060 -23.098 -0.039 (0) + [14C]O2[18O]-2 7.785e-024 5.454e-024 -23.109 -23.263 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -69.556 -69.556 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -72.557 -72.557 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -15.55 -18.41 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -22.24 -23.74 -1.50 [14C][18O]2 + [14C]H4(g) -28.94 -31.80 -2.86 [14C]H4 + [14C]O2(g) -16.87 -18.34 -1.47 [14C]O2 + [14C]O[18O](g) -19.25 -21.04 -1.79 [14C]O[18O] + [18O]2(g) -70.27 -72.56 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -23.40 -15.25 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.55 -9.85 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.34 -7.15 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -20.24 -12.55 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -13.60 -16.46 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.46 -12.61 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -64.26 -67.16 -2.89 O2 + O[18O](g) -66.96 -69.86 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +-------------------------------------- +Reading input data for simulation 102. +-------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 101. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 4.7500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 2.12e-019 2.12e-019 4.23e-016 + Ca[14C]O2[18O](s) 1.30e-021 1.30e-021 2.61e-018 + Ca[14C]O[18O]2(s) 2.68e-024 2.67e-024 5.35e-021 + Ca[14C][18O]3(s) 1.83e-027 8.30e-028 3.66e-024 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.9831 permil + R(13C) 1.11646e-002 -1.3957 permil + R(14C) 4.27718e-016 0.036374 pmc + R(18O) H2O(l) 1.99520e-003 -4.9846 permil + R(18O) OH- 1.92124e-003 -41.872 permil + R(18O) H3O+ 2.04134e-003 18.023 permil + R(13C) CO2(aq) 1.10847e-002 -8.5423 permil + R(14C) CO2(aq) 4.21613e-016 0.035855 pmc + R(18O) CO2(aq) 2.07917e-003 36.89 permil + R(18O) HCO3- 1.99520e-003 -4.9846 permil + R(13C) HCO3- 1.11811e-002 0.083254 permil + R(14C) HCO3- 4.28981e-016 0.036481 pmc + R(18O) CO3-2 1.99520e-003 -4.9846 permil + R(13C) CO3-2 1.11651e-002 -1.352 permil + R(14C) CO3-2 4.27751e-016 0.036377 pmc + R(13C) CH4(aq) 1.10847e-002 -8.5423 permil + R(14C) CH4(aq) 4.21613e-016 0.035855 pmc + R(18O) Calcite 2.05265e-003 23.662 permil + R(13C) Calcite 1.12033e-002 2.0641 permil + R(14C) Calcite 4.30682e-016 0.036626 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.4417e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7728e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 5.5511e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.521e-011 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.520e-005 6.501e-005 + [14C] 2.498e-018 2.490e-018 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.278 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.464e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 20 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 5.155e-017 + CH4 5.155e-017 5.163e-017 -16.288 -16.287 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 5.380e-013 + H2 2.690e-013 2.695e-013 -12.570 -12.569 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -67.243 -67.243 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -69.642 -69.642 0.001 (0) +[13C](-4) 5.714e-019 + [13C]H4 5.714e-019 5.724e-019 -18.243 -18.242 0.001 (0) +[13C](4) 6.520e-005 + H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-008 4.598e-008 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) +[14C](-4) 2.173e-032 + [14C]H4 2.173e-032 2.177e-032 -31.663 -31.662 0.001 (0) +[14C](4) 2.498e-018 + H[14C]O3- 2.018e-018 1.846e-018 -17.695 -17.734 -0.039 (0) + [14C]O2 4.198e-019 4.205e-019 -18.377 -18.376 0.001 (0) + CaH[14C]O3+ 4.261e-020 3.908e-020 -19.371 -19.408 -0.037 (0) + H[14C][18O]O2- 4.026e-021 3.683e-021 -20.395 -20.434 -0.039 (0) + H[14C]O[18O]O- 4.026e-021 3.683e-021 -20.395 -20.434 -0.039 (0) + H[14C]O2[18O]- 4.026e-021 3.683e-021 -20.395 -20.434 -0.039 (0) + Ca[14C]O3 2.336e-021 2.340e-021 -20.632 -20.631 0.001 (0) + [14C]O[18O] 1.746e-021 1.749e-021 -20.758 -20.757 0.001 (0) + [14C]O3-2 1.198e-021 8.394e-022 -20.921 -21.076 -0.155 (0) + CaH[14C]O2[18O]+ 8.501e-023 7.798e-023 -22.071 -22.108 -0.037 (0) + CaH[14C][18O]O2+ 8.501e-023 7.798e-023 -22.071 -22.108 -0.037 (0) + CaH[14C]O[18O]O+ 8.501e-023 7.798e-023 -22.071 -22.108 -0.037 (0) + Ca[14C]O2[18O] 1.398e-023 1.400e-023 -22.854 -22.854 0.001 (0) + H[14C]O[18O]2- 8.032e-024 7.348e-024 -23.095 -23.134 -0.039 (0) + H[14C][18O]2O- 8.032e-024 7.348e-024 -23.095 -23.134 -0.039 (0) + H[14C][18O]O[18O]- 8.032e-024 7.348e-024 -23.095 -23.134 -0.039 (0) + [14C]O2[18O]-2 7.172e-024 5.024e-024 -23.144 -23.299 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -69.642 -69.642 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -72.644 -72.643 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -15.38 -18.24 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -22.27 -23.78 -1.50 [14C][18O]2 + [14C]H4(g) -28.80 -31.66 -2.86 [14C]H4 + [14C]O2(g) -16.91 -18.38 -1.47 [14C]O2 + [14C]O[18O](g) -19.29 -21.08 -1.79 [14C]O[18O] + [18O]2(g) -70.35 -72.64 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -23.44 -15.28 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.58 -9.88 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.37 -7.18 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -20.27 -12.58 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -13.43 -16.29 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.42 -12.57 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -64.35 -67.24 -2.89 O2 + O[18O](g) -67.05 -69.94 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +-------------------------------------- +Reading input data for simulation 103. +-------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 102. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 4.8000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 1.95e-019 1.95e-019 3.90e-016 + Ca[14C]O2[18O](s) 1.20e-021 1.20e-021 2.40e-018 + Ca[14C]O[18O]2(s) 2.46e-024 2.46e-024 4.93e-021 + Ca[14C][18O]3(s) 1.69e-027 6.86e-028 3.37e-024 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.9829 permil + R(13C) 1.11646e-002 -1.3951 permil + R(14C) 3.94025e-016 0.033509 pmc + R(18O) H2O(l) 1.99521e-003 -4.9844 permil + R(18O) OH- 1.92124e-003 -41.872 permil + R(18O) H3O+ 2.04134e-003 18.024 permil + R(13C) CO2(aq) 1.10847e-002 -8.5417 permil + R(14C) CO2(aq) 3.88402e-016 0.033031 pmc + R(18O) CO2(aq) 2.07917e-003 36.89 permil + R(18O) HCO3- 1.99521e-003 -4.9844 permil + R(13C) HCO3- 1.11811e-002 0.083868 permil + R(14C) HCO3- 3.95189e-016 0.033608 pmc + R(18O) CO3-2 1.99521e-003 -4.9844 permil + R(13C) CO3-2 1.11651e-002 -1.3513 permil + R(14C) CO3-2 3.94056e-016 0.033511 pmc + R(13C) CH4(aq) 1.10847e-002 -8.5417 permil + R(14C) CH4(aq) 3.88402e-016 0.033031 pmc + R(18O) Calcite 2.05265e-003 23.662 permil + R(13C) Calcite 1.12033e-002 2.0647 permil + R(14C) Calcite 3.96756e-016 0.033741 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.7756e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6791e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -5.218e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -9.5479e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.520e-005 6.501e-005 + [14C] 2.301e-018 2.294e-018 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.311 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.467e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 31 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 9.434e-017 + CH4 9.434e-017 9.450e-017 -16.025 -16.025 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 6.258e-013 + H2 3.129e-013 3.134e-013 -12.505 -12.504 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -67.375 -67.374 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -69.774 -69.773 0.001 (0) +[13C](-4) 1.046e-018 + [13C]H4 1.046e-018 1.047e-018 -17.981 -17.980 0.001 (0) +[13C](4) 6.520e-005 + H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-008 4.598e-008 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) +[14C](-4) 3.664e-032 + [14C]H4 3.664e-032 3.670e-032 -31.436 -31.435 0.001 (0) +[14C](4) 2.301e-018 + H[14C]O3- 1.859e-018 1.701e-018 -17.731 -17.769 -0.039 (0) + [14C]O2 3.868e-019 3.874e-019 -18.413 -18.412 0.001 (0) + CaH[14C]O3+ 3.925e-020 3.601e-020 -19.406 -19.444 -0.037 (0) + H[14C][18O]O2- 3.709e-021 3.393e-021 -20.431 -20.469 -0.039 (0) + H[14C]O[18O]O- 3.709e-021 3.393e-021 -20.431 -20.469 -0.039 (0) + H[14C]O2[18O]- 3.709e-021 3.393e-021 -20.431 -20.469 -0.039 (0) + Ca[14C]O3 2.152e-021 2.155e-021 -20.667 -20.666 0.001 (0) + [14C]O[18O] 1.608e-021 1.611e-021 -20.794 -20.793 0.001 (0) + [14C]O3-2 1.104e-021 7.733e-022 -20.957 -21.112 -0.155 (0) + CaH[14C]O2[18O]+ 7.831e-023 7.184e-023 -22.106 -22.144 -0.037 (0) + CaH[14C][18O]O2+ 7.831e-023 7.184e-023 -22.106 -22.144 -0.037 (0) + CaH[14C]O[18O]O+ 7.831e-023 7.184e-023 -22.106 -22.144 -0.037 (0) + Ca[14C]O2[18O] 1.288e-023 1.290e-023 -22.890 -22.889 0.001 (0) + H[14C][18O]2O- 7.399e-024 6.769e-024 -23.131 -23.169 -0.039 (0) + H[14C][18O]O[18O]- 7.399e-024 6.769e-024 -23.131 -23.169 -0.039 (0) + H[14C]O[18O]2- 7.399e-024 6.769e-024 -23.131 -23.169 -0.039 (0) + [14C]O2[18O]-2 6.607e-024 4.628e-024 -23.180 -23.335 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -69.774 -69.773 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -72.775 -72.774 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -15.12 -17.98 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -22.31 -23.81 -1.50 [14C][18O]2 + [14C]H4(g) -28.58 -31.44 -2.86 [14C]H4 + [14C]O2(g) -16.94 -18.41 -1.47 [14C]O2 + [14C]O[18O](g) -19.32 -21.11 -1.79 [14C]O[18O] + [18O]2(g) -70.48 -72.77 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -23.47 -15.32 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.62 -9.92 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.41 -7.22 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -20.31 -12.62 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -13.16 -16.02 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.35 -12.50 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -64.48 -67.37 -2.89 O2 + O[18O](g) -67.18 -70.07 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +-------------------------------------- +Reading input data for simulation 104. +-------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 103. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 4.8500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 1.80e-019 1.80e-019 3.59e-016 + Ca[14C]O2[18O](s) 1.11e-021 1.11e-021 2.21e-018 + Ca[14C]O[18O]2(s) 2.27e-024 2.27e-024 4.54e-021 + Ca[14C][18O]3(s) 1.55e-027 5.53e-028 3.11e-024 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.9828 permil + R(13C) 1.11646e-002 -1.3945 permil + R(14C) 3.62987e-016 0.030869 pmc + R(18O) H2O(l) 1.99521e-003 -4.9843 permil + R(18O) OH- 1.92124e-003 -41.872 permil + R(18O) H3O+ 2.04134e-003 18.024 permil + R(13C) CO2(aq) 1.10847e-002 -8.5411 permil + R(14C) CO2(aq) 3.57806e-016 0.030429 pmc + R(18O) CO2(aq) 2.07917e-003 36.89 permil + R(18O) HCO3- 1.99521e-003 -4.9843 permil + R(13C) HCO3- 1.11811e-002 0.084434 permil + R(14C) HCO3- 3.64059e-016 0.03096 pmc + R(18O) CO3-2 1.99521e-003 -4.9843 permil + R(13C) CO3-2 1.11651e-002 -1.3508 permil + R(14C) CO3-2 3.63015e-016 0.030872 pmc + R(13C) CH4(aq) 1.10847e-002 -8.5411 permil + R(14C) CH4(aq) 3.57806e-016 0.030429 pmc + R(18O) Calcite 2.05265e-003 23.662 permil + R(13C) Calcite 1.12033e-002 2.0653 permil + R(14C) Calcite 3.65503e-016 0.031083 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.4425e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6412e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -4.1078e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 5.9952e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.520e-005 6.501e-005 + [14C] 2.120e-018 2.114e-018 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.337 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.471e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 26 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 1.525e-016 + CH4 1.525e-016 1.528e-016 -15.817 -15.816 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 7.057e-013 + H2 3.528e-013 3.534e-013 -12.452 -12.452 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -67.479 -67.478 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -69.878 -69.877 0.001 (0) +[13C](-4) 1.691e-018 + [13C]H4 1.691e-018 1.694e-018 -17.772 -17.771 0.001 (0) +[13C](4) 6.520e-005 + H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-008 4.598e-008 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) +[14C](-4) 5.458e-032 + [14C]H4 5.458e-032 5.467e-032 -31.263 -31.262 0.001 (0) +[14C](4) 2.120e-018 + H[14C]O3- 1.712e-018 1.567e-018 -17.766 -17.805 -0.039 (0) + [14C]O2 3.563e-019 3.569e-019 -18.448 -18.447 0.001 (0) + CaH[14C]O3+ 3.616e-020 3.317e-020 -19.442 -19.479 -0.037 (0) + H[14C][18O]O2- 3.416e-021 3.126e-021 -20.466 -20.505 -0.039 (0) + H[14C]O[18O]O- 3.416e-021 3.126e-021 -20.466 -20.505 -0.039 (0) + H[14C]O2[18O]- 3.416e-021 3.126e-021 -20.466 -20.505 -0.039 (0) + Ca[14C]O3 1.982e-021 1.985e-021 -20.703 -20.702 0.001 (0) + [14C]O[18O] 1.482e-021 1.484e-021 -20.829 -20.829 0.001 (0) + [14C]O3-2 1.017e-021 7.124e-022 -20.993 -21.147 -0.155 (0) + CaH[14C]O2[18O]+ 7.214e-023 6.618e-023 -22.142 -22.179 -0.037 (0) + CaH[14C][18O]O2+ 7.214e-023 6.618e-023 -22.142 -22.179 -0.037 (0) + CaH[14C]O[18O]O+ 7.214e-023 6.618e-023 -22.142 -22.179 -0.037 (0) + Ca[14C]O2[18O] 1.186e-023 1.188e-023 -22.926 -22.925 0.001 (0) + H[14C][18O]O[18O]- 6.816e-024 6.236e-024 -23.166 -23.205 -0.039 (0) + H[14C]O[18O]2- 6.816e-024 6.236e-024 -23.166 -23.205 -0.039 (0) + H[14C][18O]2O- 6.816e-024 6.236e-024 -23.166 -23.205 -0.039 (0) + [14C]O2[18O]-2 6.086e-024 4.264e-024 -23.216 -23.370 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -69.878 -69.877 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -72.879 -72.878 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -14.91 -17.77 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -22.34 -23.85 -1.50 [14C][18O]2 + [14C]H4(g) -28.40 -31.26 -2.86 [14C]H4 + [14C]O2(g) -16.98 -18.45 -1.47 [14C]O2 + [14C]O[18O](g) -19.36 -21.15 -1.79 [14C]O[18O] + [18O]2(g) -70.59 -72.88 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -23.51 -15.35 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.66 -9.95 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.44 -7.25 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -20.34 -12.65 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -12.96 -15.82 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.30 -12.45 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -64.59 -67.48 -2.89 O2 + O[18O](g) -67.29 -70.18 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +-------------------------------------- +Reading input data for simulation 105. +-------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 104. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 4.9000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 1.65e-019 1.65e-019 3.31e-016 + Ca[14C]O2[18O](s) 1.02e-021 1.02e-021 2.04e-018 + Ca[14C]O[18O]2(s) 2.09e-024 2.09e-024 4.18e-021 + Ca[14C][18O]3(s) 1.43e-027 4.31e-028 2.86e-024 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.9826 permil + R(13C) 1.11646e-002 -1.394 permil + R(14C) 3.34394e-016 0.028438 pmc + R(18O) H2O(l) 1.99521e-003 -4.9842 permil + R(18O) OH- 1.92124e-003 -41.872 permil + R(18O) H3O+ 2.04134e-003 18.024 permil + R(13C) CO2(aq) 1.10847e-002 -8.5406 permil + R(14C) CO2(aq) 3.29621e-016 0.028032 pmc + R(18O) CO2(aq) 2.07917e-003 36.89 permil + R(18O) HCO3- 1.99521e-003 -4.9842 permil + R(13C) HCO3- 1.11811e-002 0.084955 permil + R(14C) HCO3- 3.35381e-016 0.028522 pmc + R(18O) CO3-2 1.99521e-003 -4.9842 permil + R(13C) CO3-2 1.11651e-002 -1.3503 permil + R(14C) CO3-2 3.34420e-016 0.02844 pmc + R(13C) CH4(aq) 1.10847e-002 -8.5406 permil + R(14C) CH4(aq) 3.29621e-016 0.028032 pmc + R(18O) Calcite 2.05265e-003 23.662 permil + R(13C) Calcite 1.12033e-002 2.0658 permil + R(14C) Calcite 3.36711e-016 0.028635 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.4425e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6507e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 1.3323e-011 0 +Alpha 14C CH4(aq)/CO2(aq) 1 9.3259e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.520e-005 6.501e-005 + [14C] 1.953e-018 1.947e-018 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.322 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.460e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 22 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 1.155e-016 + CH4 1.155e-016 1.157e-016 -15.938 -15.937 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 6.582e-013 + H2 3.291e-013 3.297e-013 -12.483 -12.482 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -67.419 -67.418 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -69.818 -69.817 0.001 (0) +[13C](-4) 1.280e-018 + [13C]H4 1.280e-018 1.282e-018 -17.893 -17.892 0.001 (0) +[13C](4) 6.520e-005 + H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-008 4.598e-008 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) +[14C](-4) 3.806e-032 + [14C]H4 3.806e-032 3.813e-032 -31.419 -31.419 0.001 (0) +[14C](4) 1.953e-018 + H[14C]O3- 1.577e-018 1.443e-018 -17.802 -17.841 -0.039 (0) + [14C]O2 3.282e-019 3.288e-019 -18.484 -18.483 0.001 (0) + CaH[14C]O3+ 3.331e-020 3.056e-020 -19.477 -19.515 -0.037 (0) + H[14C][18O]O2- 3.147e-021 2.879e-021 -20.502 -20.541 -0.039 (0) + H[14C]O[18O]O- 3.147e-021 2.879e-021 -20.502 -20.541 -0.039 (0) + H[14C]O2[18O]- 3.147e-021 2.879e-021 -20.502 -20.541 -0.039 (0) + Ca[14C]O3 1.826e-021 1.829e-021 -20.738 -20.738 0.001 (0) + [14C]O[18O] 1.365e-021 1.367e-021 -20.865 -20.864 0.001 (0) + [14C]O3-2 9.368e-022 6.562e-022 -21.028 -21.183 -0.155 (0) + CaH[14C]O2[18O]+ 6.646e-023 6.097e-023 -22.177 -22.215 -0.037 (0) + CaH[14C][18O]O2+ 6.646e-023 6.097e-023 -22.177 -22.215 -0.037 (0) + CaH[14C]O[18O]O+ 6.646e-023 6.097e-023 -22.177 -22.215 -0.037 (0) + Ca[14C]O2[18O] 1.093e-023 1.095e-023 -22.961 -22.961 0.001 (0) + H[14C]O[18O]2- 6.280e-024 5.745e-024 -23.202 -23.241 -0.039 (0) + H[14C][18O]2O- 6.280e-024 5.745e-024 -23.202 -23.241 -0.039 (0) + H[14C][18O]O[18O]- 6.280e-024 5.745e-024 -23.202 -23.241 -0.039 (0) + [14C]O2[18O]-2 5.607e-024 3.928e-024 -23.251 -23.406 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -69.818 -69.817 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -72.819 -72.818 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -15.03 -17.89 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -22.38 -23.88 -1.50 [14C][18O]2 + [14C]H4(g) -28.56 -31.42 -2.86 [14C]H4 + [14C]O2(g) -17.01 -18.48 -1.47 [14C]O2 + [14C]O[18O](g) -19.40 -21.18 -1.79 [14C]O[18O] + [18O]2(g) -70.53 -72.82 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -23.54 -15.39 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.69 -9.99 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.48 -7.29 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -20.38 -12.69 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -13.08 -15.94 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.33 -12.48 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -64.53 -67.42 -2.89 O2 + O[18O](g) -67.23 -70.12 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +-------------------------------------- +Reading input data for simulation 106. +-------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 105. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 4.9500e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 1.52e-019 1.52e-019 3.05e-016 + Ca[14C]O2[18O](s) 9.39e-022 9.39e-022 1.88e-018 + Ca[14C]O[18O]2(s) 1.93e-024 1.93e-024 3.85e-021 + Ca[14C][18O]3(s) 1.32e-027 3.18e-028 2.64e-024 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.9825 permil + R(13C) 1.11646e-002 -1.3935 permil + R(14C) 3.08053e-016 0.026197 pmc + R(18O) H2O(l) 1.99521e-003 -4.984 permil + R(18O) OH- 1.92124e-003 -41.872 permil + R(18O) H3O+ 2.04134e-003 18.024 permil + R(13C) CO2(aq) 1.10847e-002 -8.5401 permil + R(14C) CO2(aq) 3.03656e-016 0.025824 pmc + R(18O) CO2(aq) 2.07917e-003 36.89 permil + R(18O) HCO3- 1.99521e-003 -4.984 permil + R(13C) HCO3- 1.11812e-002 0.085435 permil + R(14C) HCO3- 3.08963e-016 0.026275 pmc + R(18O) CO3-2 1.99521e-003 -4.984 permil + R(13C) CO3-2 1.11651e-002 -1.3498 permil + R(14C) CO3-2 3.08077e-016 0.026199 pmc + R(13C) CH4(aq) 1.10847e-002 -8.5401 permil + R(14C) CH4(aq) 3.03656e-016 0.025824 pmc + R(18O) Calcite 2.05265e-003 23.663 permil + R(13C) Calcite 1.12033e-002 2.0663 permil + R(14C) Calcite 3.10188e-016 0.026379 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.774e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6537e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.8208e-011 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.199e-011 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.520e-005 6.501e-005 + [14C] 1.799e-018 1.794e-018 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.339 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.460e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 36 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 1.581e-016 + CH4 1.581e-016 1.583e-016 -15.801 -15.800 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 7.120e-013 + H2 3.560e-013 3.566e-013 -12.449 -12.448 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -67.487 -67.486 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -69.886 -69.885 0.001 (0) +[13C](-4) 1.752e-018 + [13C]H4 1.752e-018 1.755e-018 -17.756 -17.756 0.001 (0) +[13C](4) 6.520e-005 + H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-008 4.598e-008 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) +[14C](-4) 4.799e-032 + [14C]H4 4.799e-032 4.807e-032 -31.319 -31.318 0.001 (0) +[14C](4) 1.799e-018 + H[14C]O3- 1.453e-018 1.329e-018 -17.838 -17.876 -0.039 (0) + [14C]O2 3.024e-019 3.029e-019 -18.519 -18.519 0.001 (0) + CaH[14C]O3+ 3.069e-020 2.815e-020 -19.513 -19.551 -0.037 (0) + H[14C][18O]O2- 2.899e-021 2.653e-021 -20.538 -20.576 -0.039 (0) + H[14C]O[18O]O- 2.899e-021 2.653e-021 -20.538 -20.576 -0.039 (0) + H[14C]O2[18O]- 2.899e-021 2.653e-021 -20.538 -20.576 -0.039 (0) + Ca[14C]O3 1.682e-021 1.685e-021 -20.774 -20.773 0.001 (0) + [14C]O[18O] 1.257e-021 1.259e-021 -20.901 -20.900 0.001 (0) + [14C]O3-2 8.630e-022 6.045e-022 -21.064 -21.219 -0.155 (0) + CaH[14C]O2[18O]+ 6.123e-023 5.616e-023 -22.213 -22.251 -0.037 (0) + CaH[14C][18O]O2+ 6.123e-023 5.616e-023 -22.213 -22.251 -0.037 (0) + CaH[14C]O[18O]O+ 6.123e-023 5.616e-023 -22.213 -22.251 -0.037 (0) + Ca[14C]O2[18O] 1.007e-023 1.009e-023 -22.997 -22.996 0.001 (0) + H[14C][18O]2O- 5.785e-024 5.292e-024 -23.238 -23.276 -0.039 (0) + H[14C][18O]O[18O]- 5.785e-024 5.292e-024 -23.238 -23.276 -0.039 (0) + H[14C]O[18O]2- 5.785e-024 5.292e-024 -23.238 -23.276 -0.039 (0) + [14C]O2[18O]-2 5.165e-024 3.619e-024 -23.287 -23.441 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -69.886 -69.885 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -72.887 -72.886 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -14.90 -17.76 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -22.42 -23.92 -1.50 [14C][18O]2 + [14C]H4(g) -28.46 -31.32 -2.86 [14C]H4 + [14C]O2(g) -17.05 -18.52 -1.47 [14C]O2 + [14C]O[18O](g) -19.43 -21.22 -1.79 [14C]O[18O] + [18O]2(g) -70.60 -72.89 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -23.58 -15.42 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.73 -10.02 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.52 -7.32 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -20.41 -12.72 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -12.94 -15.80 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.30 -12.45 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -64.59 -67.49 -2.89 O2 + O[18O](g) -67.29 -70.19 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +-------------------------------------- +Reading input data for simulation 107. +-------------------------------------- + + USE solution 1 + USE solid_solution 1 + USE reaction 1 + SAVE solution 1 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 106. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 5.0000e-002 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.00e-004 + Calcite 4.91e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.03e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.21e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.25e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.51e-006 5.51e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.39e-008 3.39e-008 6.78e-005 + Ca[13C]O[18O]2(s) 6.96e-011 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.76e-014 4.76e-014 9.52e-011 + Ca[14C]O3(s) 1.40e-019 1.40e-019 2.81e-016 + Ca[14C]O2[18O](s) 8.65e-022 8.65e-022 1.73e-018 + Ca[14C]O[18O]2(s) 1.78e-024 1.77e-024 3.55e-021 + Ca[14C][18O]3(s) 1.21e-027 2.14e-028 2.43e-024 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.9824 permil + R(13C) 1.11646e-002 -1.3931 permil + R(14C) 2.83787e-016 0.024134 pmc + R(18O) H2O(l) 1.99521e-003 -4.9839 permil + R(18O) OH- 1.92124e-003 -41.871 permil + R(18O) H3O+ 2.04134e-003 18.024 permil + R(13C) CO2(aq) 1.10847e-002 -8.5397 permil + R(14C) CO2(aq) 2.79736e-016 0.023789 pmc + R(18O) CO2(aq) 2.07917e-003 36.89 permil + R(18O) HCO3- 1.99521e-003 -4.9839 permil + R(13C) HCO3- 1.11812e-002 0.085877 permil + R(14C) HCO3- 2.84625e-016 0.024205 pmc + R(18O) CO3-2 1.99521e-003 -4.9839 permil + R(13C) CO3-2 1.11651e-002 -1.3493 permil + R(14C) CO3-2 2.83809e-016 0.024136 pmc + R(13C) CH4(aq) 1.10847e-002 -8.5397 permil + R(14C) CH4(aq) 2.79736e-016 0.023789 pmc + R(18O) Calcite 2.05265e-003 23.663 permil + R(13C) Calcite 1.12033e-002 2.0667 permil + R(14C) Calcite 2.85754e-016 0.024301 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6206e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 1.0214e-011 0 +Alpha 14C CH4(aq)/CO2(aq) 1 6.4393e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.520e-005 6.501e-005 + [14C] 1.657e-018 1.652e-018 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.352 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.471e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 26 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 2.003e-016 + CH4 2.003e-016 2.006e-016 -15.698 -15.698 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.460e-006 5.469e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 7.554e-013 + H2 3.777e-013 3.783e-013 -12.423 -12.422 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -67.538 -67.537 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -69.937 -69.936 0.001 (0) +[13C](-4) 2.220e-018 + [13C]H4 2.220e-018 2.224e-018 -17.654 -17.653 0.001 (0) +[13C](4) 6.520e-005 + H[13C]O3- 5.259e-005 4.811e-005 -4.279 -4.318 -0.039 (0) + [13C]O2 1.104e-005 1.106e-005 -4.957 -4.956 0.001 (0) + CaH[13C]O3+ 1.111e-006 1.019e-006 -5.954 -5.992 -0.037 (0) + H[13C]O2[18O]- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C][18O]O2- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.049e-007 9.599e-008 -6.979 -7.018 -0.039 (0) + Ca[13C]O3 6.097e-008 6.107e-008 -7.215 -7.214 0.001 (0) + [13C]O[18O] 4.590e-008 4.598e-008 -7.338 -7.337 0.001 (0) + [13C]O3-2 3.127e-008 2.191e-008 -7.505 -7.659 -0.155 (0) + CaH[13C]O[18O]O+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + CaH[13C][18O]O2+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + CaH[13C]O2[18O]+ 2.216e-009 2.033e-009 -8.654 -8.692 -0.037 (0) + Ca[13C]O2[18O] 3.649e-010 3.655e-010 -9.438 -9.437 0.001 (0) + H[13C][18O]O[18O]- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C][18O]2O- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.094e-010 1.915e-010 -9.679 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.872e-010 1.311e-010 -9.728 -9.882 -0.155 (0) +[14C](-4) 5.603e-032 + [14C]H4 5.603e-032 5.612e-032 -31.252 -31.251 0.001 (0) +[14C](4) 1.657e-018 + H[14C]O3- 1.339e-018 1.225e-018 -17.873 -17.912 -0.039 (0) + [14C]O2 2.786e-019 2.790e-019 -18.555 -18.554 0.001 (0) + CaH[14C]O3+ 2.827e-020 2.593e-020 -19.549 -19.586 -0.037 (0) + H[14C][18O]O2- 2.671e-021 2.444e-021 -20.573 -20.612 -0.039 (0) + H[14C]O[18O]O- 2.671e-021 2.444e-021 -20.573 -20.612 -0.039 (0) + H[14C]O2[18O]- 2.671e-021 2.444e-021 -20.573 -20.612 -0.039 (0) + Ca[14C]O3 1.550e-021 1.552e-021 -20.810 -20.809 0.001 (0) + [14C]O[18O] 1.158e-021 1.160e-021 -20.936 -20.935 0.001 (0) + [14C]O3-2 7.950e-022 5.569e-022 -21.100 -21.254 -0.155 (0) + CaH[14C]O2[18O]+ 5.640e-023 5.174e-023 -22.249 -22.286 -0.037 (0) + CaH[14C][18O]O2+ 5.640e-023 5.174e-023 -22.249 -22.286 -0.037 (0) + CaH[14C]O[18O]O+ 5.640e-023 5.174e-023 -22.249 -22.286 -0.037 (0) + Ca[14C]O2[18O] 9.276e-024 9.291e-024 -23.033 -23.032 0.001 (0) + H[14C][18O]O[18O]- 5.329e-024 4.876e-024 -23.273 -23.312 -0.039 (0) + H[14C]O[18O]2- 5.329e-024 4.876e-024 -23.273 -23.312 -0.039 (0) + H[14C][18O]2O- 5.329e-024 4.876e-024 -23.273 -23.312 -0.039 (0) + [14C]O2[18O]-2 4.758e-024 3.334e-024 -23.323 -23.477 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.585e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -69.937 -69.936 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -72.938 -72.938 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -14.79 -17.65 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -22.45 -23.95 -1.50 [14C][18O]2 + [14C]H4(g) -28.39 -31.25 -2.86 [14C]H4 + [14C]O2(g) -17.09 -18.55 -1.47 [14C]O2 + [14C]O[18O](g) -19.47 -21.25 -1.79 [14C]O[18O] + [18O]2(g) -70.65 -72.94 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -23.61 -15.46 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -17.76 -10.06 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -15.55 -7.36 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -20.45 -12.76 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -12.84 -15.70 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.27 -12.42 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -64.65 -67.54 -2.89 O2 + O[18O](g) -67.35 -70.24 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +-------------------------------------- +Reading input data for simulation 108. +-------------------------------------- + + END +------------------ +End of simulation. +------------------ + +-------------------------------------- +Reading input data for simulation 109. +-------------------------------------- + + USER_GRAPH 1 Oxygen-18 + -headings Closed--Dissolved Closed--Calcite + -start + 10 PUT(GET(1) + 1, 1) + 20 PLOT_XY RXN*GET(1),ISO("R(18O)"), color=Blue, line_w=0, symbol=Circle + 30 PLOT_XY RXN*GET(1),ISO("R(18O)_Calcite"), color=Black, line_w=0, symbol=Circle + -end + END +------------------ +End of simulation. +------------------ + +-------------------------------------- +Reading input data for simulation 110. +-------------------------------------- + + USER_GRAPH 2 Carbon-13 + -headings Closed--Dissolved Closed--Calcite + -start + 10 PLOT_XY RXN*GET(1),ISO("R(13C)"), color=Blue, line_w=2, symbol=None + 20 PLOT_XY RXN*GET(1),ISO("R(13C)_Calcite"), color=Black, line_w=2, symbol=None + -end + END +------------------ +End of simulation. +------------------ + +-------------------------------------- +Reading input data for simulation 111. +-------------------------------------- + + USER_GRAPH 3 Carbon-14 + -headings Closed--Dissolved Closed--Calcite + -start + 10 PLOT_XY RXN*GET(1),ISO("R(14C)"), color=Blue, line_w=2, symbol=None + 20 PLOT_XY RXN*GET(1),ISO("R(14C)_Calcite"), color=Black, line_w=2, symbol=None + -end + END +------------------ +End of simulation. +------------------ + +-------------------------------------- +Reading input data for simulation 112. +-------------------------------------- + + USER_PRINT + 10 PRINT "Calcite added: ", GET(1), GET(1)*0.0005, RXN + SOLUTION 1 + pH 5 charge + pe 10 + C 2 CO2(g) -1.0 + [13C] -25 # permil + [14C] 100 # pmc + [18O] -5 # permil + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. + +----------------------------------User print----------------------------------- + +Calcite added: 0 0 0 + +-----------------------------------Isotopes------------------------------------ + + Isotope Molality Moles Ratio Units + + C 3.40658e-003 3.40658e-003 + [13C] 3.71341e-005 3.71341e-005 -2.50000e+001 permil + [14C] 4.04942e-015 4.04942e-015 1.00000e+002 pmc + + O 5.54026e+001 5.54026e+001 + [18O] 1.10538e-001 1.10538e-001 -5.00000e+000 permil + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 3.444e-003 3.444e-003 Equilibrium with CO2(g) + +----------------------------Description of solution---------------------------- + + pH = 4.410 Charge balance + pe = 10.000 + Activity of water = 1.000 + Ionic strength = 3.919e-005 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.366e-018 + Total CO2 (mol/kg) = 3.444e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -1.366e-018 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Total H = 1.110126e+002 + Total O = 5.540264e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 3.919e-005 3.891e-005 -4.407 -4.410 -0.003 (0) + OH- 2.592e-010 2.573e-010 -9.586 -9.590 -0.003 (0) + H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -93.357 -93.357 0.000 (0) +C(4) 3.444e-003 + CO2 3.405e-003 3.405e-003 -2.468 -2.468 0.000 (0) + HCO3- 3.919e-005 3.890e-005 -4.407 -4.410 -0.003 (0) +H(0) 2.144e-032 + H2 1.072e-032 1.072e-032 -31.970 -31.970 0.000 (0) +O(0) 7.256e-029 + O2 3.628e-029 3.628e-029 -28.440 -28.440 0.000 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + CH4(g) -90.50 -93.36 -2.86 CH4 + CO2(g) -1.00 -2.47 -1.47 CO2 + H2(g) -28.82 -31.97 -3.15 H2 + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -25.55 -28.44 -2.89 O2 + + +------------------ +End of simulation. +------------------ + +-------------------------------------- +Reading input data for simulation 113. +-------------------------------------- + + INCREMENTAL_REACTIONS true + REACTION 1 + Calcite 9.8283e-001 + Ca[13C]O3(s) 1.1011e-002 + CaCO2[18O](s) 6.0825e-003 + Ca[13C]O2[18O](s) 6.8147e-005 + CaCO[18O]2(s) 1.2548e-005 + Ca[13C]O[18O]2(s) 1.4058e-007 + CaC[18O]3(s) 8.6284e-009 + Ca[13C][18O]3(s) 9.6671e-011 + 0.05 mole in 100 steps + RUN_CELLS + -cells 1 + END +-------------------------- +Beginning of run as cells. +-------------------------- + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 1 5.0000e-004 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 0.00e+000 + Calcite 0.00e+000 0.00e+000 0.00e+000 + CaCO2[18O](s) 0.00e+000 0.00e+000 0.00e+000 + CaCO[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 + CaC[18O]3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C]O3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C]O3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-003 -4.9991 permil + R(13C) 1.09391e-002 -21.569 permil + R(14C) 1.03804e-012 88.277 pmc + R(18O) H2O(l) 1.99517e-003 -5.0035 permil + R(18O) OH- 1.92120e-003 -41.89 permil + R(18O) H3O+ 2.04130e-003 18.004 permil + R(13C) CO2(aq) 1.09149e-002 -23.725 permil + R(14C) CO2(aq) 1.03345e-012 87.887 pmc + R(18O) CO2(aq) 2.07913e-003 36.87 permil + R(18O) HCO3- 1.99517e-003 -5.0035 permil + R(13C) HCO3- 1.10099e-002 -15.232 permil + R(14C) HCO3- 1.05151e-012 89.423 pmc + R(18O) CO3-2 1.99517e-003 -5.0035 permil + R(13C) CO3-2 1.09941e-002 -16.645 permil + R(14C) CO3-2 1.04849e-012 89.166 pmc + R(13C) CH4(aq) 1.09149e-002 -23.725 permil + R(14C) CH4(aq) 1.03345e-012 87.887 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 3.1086e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 1.9633e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 3.1086e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 9.3259e-012 0 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 3.912e-003 3.901e-003 + Ca 5.014e-004 5.000e-004 + [13C] 4.280e-005 4.267e-005 + [14C] 4.061e-015 4.049e-015 + [18O] 1.109e-001 1.105e-001 + +----------------------------Description of solution---------------------------- + + pH = 5.863 Charge balance + pe = 0.245 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 1.495e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 1.003e-003 + Total CO2 (mol/kg) = 3.912e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -3.462e-016 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 19 + Total H = 1.110126e+002 + Total O = 5.540414e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.426e-006 1.369e-006 -5.846 -5.863 -0.018 (0) + OH- 7.606e-009 7.282e-009 -8.119 -8.138 -0.019 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 9.958e-028 + CH4 9.958e-028 9.961e-028 -27.002 -27.002 0.000 (0) +C(4) 3.912e-003 + CO2 2.907e-003 2.908e-003 -2.537 -2.536 0.000 (0) + HCO3- 9.821e-004 9.406e-004 -3.008 -3.027 -0.019 (0) + CO[18O] 1.209e-005 1.209e-005 -4.918 -4.918 0.000 (0) + CaHCO3+ 5.241e-006 5.023e-006 -5.281 -5.299 -0.018 (0) + HC[18O]O2- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 (0) + HCO[18O]O- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 (0) + HCO2[18O]- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 (0) + CO3-2 3.822e-008 3.216e-008 -7.418 -7.493 -0.075 (0) + CaCO3 2.260e-008 2.261e-008 -7.646 -7.646 0.000 (0) + C[18O]2 1.257e-008 1.257e-008 -7.901 -7.901 0.000 (0) + CaHCO2[18O]+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 (0) + CaHC[18O]O2+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 (0) + CaHCO[18O]O+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 (0) +Ca 5.014e-004 + Ca+2 4.961e-004 4.184e-004 -3.304 -3.378 -0.074 (0) + CaHCO3+ 5.241e-006 5.023e-006 -5.281 -5.299 -0.018 (0) + CaH[13C]O3+ 5.770e-008 5.530e-008 -7.239 -7.257 -0.018 (0) + CaCO3 2.260e-008 2.261e-008 -7.646 -7.646 0.000 (0) + CaHCO2[18O]+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 (0) + CaHC[18O]O2+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 (0) + CaHCO[18O]O+ 1.046e-008 1.002e-008 -7.981 -7.999 -0.018 (0) +H(0) 8.641e-016 + H2 4.321e-016 4.322e-016 -15.364 -15.364 0.000 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -61.653 -61.653 0.000 (0) + O[18O] 0.000e+000 0.000e+000 -64.052 -64.052 0.000 (0) +[13C](-4) 1.087e-029 + [13C]H4 1.087e-029 1.087e-029 -28.964 -28.964 0.000 (0) +[13C](4) 4.280e-005 + [13C]O2 3.173e-005 3.174e-005 -4.499 -4.498 0.000 (0) + H[13C]O3- 1.081e-005 1.036e-005 -4.966 -4.985 -0.019 (0) + [13C]O[18O] 1.319e-007 1.320e-007 -6.880 -6.879 0.000 (0) + CaH[13C]O3+ 5.770e-008 5.530e-008 -7.239 -7.257 -0.018 (0) + H[13C]O[18O]O- 2.157e-008 2.066e-008 -7.666 -7.685 -0.019 (0) + H[13C]O2[18O]- 2.157e-008 2.066e-008 -7.666 -7.685 -0.019 (0) + H[13C][18O]O2- 2.157e-008 2.066e-008 -7.666 -7.685 -0.019 (0) + [13C]O3-2 4.202e-010 3.535e-010 -9.377 -9.452 -0.075 (0) + Ca[13C]O3 2.484e-010 2.485e-010 -9.605 -9.605 0.000 (0) + [13C][18O]2 1.372e-010 1.372e-010 -9.863 -9.863 0.000 (0) + CaH[13C]O2[18O]+ 1.151e-010 1.103e-010 -9.939 -9.957 -0.018 (0) + CaH[13C]O[18O]O+ 1.151e-010 1.103e-010 -9.939 -9.957 -0.018 (0) + CaH[13C][18O]O2+ 1.151e-010 1.103e-010 -9.939 -9.957 -0.018 (0) + H[13C][18O]2O- 4.304e-011 4.122e-011 -10.366 -10.385 -0.019 (0) + H[13C][18O]O[18O]- 4.304e-011 4.122e-011 -10.366 -10.385 -0.019 (0) + H[13C]O[18O]2- 4.304e-011 4.122e-011 -10.366 -10.385 -0.019 (0) +[14C](-4) 1.029e-039 + [14C]H4 1.029e-039 1.029e-039 -38.988 -38.987 0.000 (0) +[14C](4) 4.061e-015 + [14C]O2 3.004e-015 3.005e-015 -14.522 -14.522 0.000 (0) + H[14C]O3- 1.033e-015 9.890e-016 -14.986 -15.005 -0.019 (0) + [14C]O[18O] 1.249e-017 1.250e-017 -16.903 -16.903 0.000 (0) + CaH[14C]O3+ 5.511e-018 5.281e-018 -17.259 -17.277 -0.018 (0) + H[14C][18O]O2- 2.060e-018 1.973e-018 -17.686 -17.705 -0.019 (0) + H[14C]O[18O]O- 2.060e-018 1.973e-018 -17.686 -17.705 -0.019 (0) + H[14C]O2[18O]- 2.060e-018 1.973e-018 -17.686 -17.705 -0.019 (0) + [14C]O3-2 4.008e-020 3.372e-020 -19.397 -19.472 -0.075 (0) + Ca[14C]O3 2.369e-020 2.370e-020 -19.625 -19.625 0.000 (0) + [14C][18O]2 1.299e-020 1.299e-020 -19.887 -19.886 0.000 (0) + CaH[14C]O2[18O]+ 1.099e-020 1.054e-020 -19.959 -19.977 -0.018 (0) + CaH[14C][18O]O2+ 1.099e-020 1.054e-020 -19.959 -19.977 -0.018 (0) + CaH[14C]O[18O]O+ 1.099e-020 1.054e-020 -19.959 -19.977 -0.018 (0) + H[14C]O[18O]2- 4.111e-021 3.937e-021 -20.386 -20.405 -0.019 (0) + H[14C][18O]O[18O]- 4.111e-021 3.937e-021 -20.386 -20.405 -0.019 (0) + H[14C][18O]2O- 4.111e-021 3.937e-021 -20.386 -20.405 -0.019 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + CO[18O] 1.209e-005 1.209e-005 -4.918 -4.918 0.000 (0) + HCO[18O]O- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 (0) + HCO2[18O]- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 (0) + HC[18O]O2- 1.959e-006 1.877e-006 -5.708 -5.727 -0.019 (0) + [13C]O[18O] 1.319e-007 1.320e-007 -6.880 -6.879 0.000 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -64.052 -64.052 0.000 (0) + [18O]2 0.000e+000 0.000e+000 -67.053 -67.053 0.000 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.40 -9.90 -1.50 [13C][18O]2 + [13C]H4(g) -26.10 -28.96 -2.86 [13C]H4 + [13C]O2(g) -3.03 -4.50 -1.47 [13C]O2 + [13C]O[18O](g) -5.41 -7.20 -1.79 [13C]O[18O] + [14C][18O]2(g) -18.42 -19.92 -1.50 [14C][18O]2 + [14C]H4(g) -36.13 -38.99 -2.86 [14C]H4 + [14C]O2(g) -13.05 -14.52 -1.47 [14C]O2 + [14C]O[18O](g) -15.44 -17.22 -1.79 [14C]O[18O] + [18O]2(g) -64.76 -67.05 -2.29 [18O]2 + C[18O]2(g) -6.43 -7.94 -1.50 C[18O]2 + Ca[13C][18O]3(s) -12.41 -4.25 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -6.56 1.15 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -4.35 3.85 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -9.25 -1.55 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -22.43 -14.28 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -16.58 -8.88 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -14.37 -6.18 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -19.27 -11.58 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -10.45 -2.29 8.16 CaC[18O]3 + CaCO2[18O](s) -4.60 3.11 7.71 CaCO2[18O] + CaCO[18O]2(s) -7.29 0.41 7.70 CaCO[18O]2 + Calcite -2.39 -10.87 -8.48 CaCO3 + CH4(g) -24.14 -27.00 -2.86 CH4 + CO2(g) -1.07 -2.54 -1.47 CO2 + CO[18O](g) -3.45 -5.24 -1.79 CO[18O] + H2(g) -12.21 -15.36 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -58.76 -61.65 -2.89 O2 + O[18O](g) -61.46 -64.35 -2.89 O[18O] + + +Reaction step 2. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 2 1.0000e-003 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 0.00e+000 + Calcite 0.00e+000 0.00e+000 0.00e+000 + CaCO2[18O](s) 0.00e+000 0.00e+000 0.00e+000 + CaCO[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 + CaC[18O]3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C]O3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C]O3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-003 -4.9982 permil + R(13C) 1.09688e-002 -18.909 permil + R(14C) 9.21264e-013 78.346 pmc + R(18O) H2O(l) 1.99517e-003 -5.0019 permil + R(18O) OH- 1.92120e-003 -41.889 permil + R(18O) H3O+ 2.04131e-003 18.006 permil + R(18O) O2(aq) 1.99517e-003 -5.0019 permil + R(13C) CO2(aq) 1.09260e-002 -22.736 permil + R(14C) CO2(aq) 9.14074e-013 77.735 pmc + R(18O) CO2(aq) 2.07914e-003 36.872 permil + R(18O) HCO3- 1.99517e-003 -5.0019 permil + R(13C) HCO3- 1.10211e-002 -14.234 permil + R(14C) HCO3- 9.30048e-013 79.093 pmc + R(18O) CO3-2 1.99517e-003 -5.0019 permil + R(13C) CO3-2 1.10052e-002 -15.648 permil + R(14C) CO3-2 9.27381e-013 78.866 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2402e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.4409e-013 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -2.0765e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 4.408e-003 4.396e-003 + Ca 1.003e-003 1.000e-003 + [13C] 4.835e-005 4.821e-005 + [14C] 4.061e-015 4.049e-015 + [18O] 1.109e-001 1.105e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.235 Charge balance + pe = 11.683 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 2.970e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 2.006e-003 + Total CO2 (mol/kg) = 4.408e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -3.408e-016 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 19 + Total H = 1.110126e+002 + Total O = 5.540564e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 6.146e-007 5.816e-007 -6.211 -6.235 -0.024 (0) + OH- 1.821e-008 1.714e-008 -7.740 -7.766 -0.026 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -121.566 -121.565 0.000 (0) +C(4) 4.408e-003 + CO2 2.414e-003 2.416e-003 -2.617 -2.617 0.000 (0) + HCO3- 1.953e-003 1.840e-003 -2.709 -2.735 -0.026 (0) + CaHCO3+ 1.936e-005 1.827e-005 -4.713 -4.738 -0.025 (0) + CO[18O] 1.004e-005 1.005e-005 -4.998 -4.998 0.000 (0) + HCO[18O]O- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 (0) + HCO2[18O]- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 (0) + HC[18O]O2- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 (0) + CaCO3 1.934e-007 1.935e-007 -6.714 -6.713 0.000 (0) + CO3-2 1.880e-007 1.481e-007 -6.726 -6.830 -0.104 (0) + CaHCO2[18O]+ 3.863e-008 3.644e-008 -7.413 -7.438 -0.025 (0) + CaHC[18O]O2+ 3.863e-008 3.644e-008 -7.413 -7.438 -0.025 (0) + CaHCO[18O]O+ 3.863e-008 3.644e-008 -7.413 -7.438 -0.025 (0) + C[18O]2 1.044e-008 1.044e-008 -7.981 -7.981 0.000 (0) + HCO[18O]2- 7.773e-009 7.323e-009 -8.109 -8.135 -0.026 (0) + HC[18O]O[18O]- 7.773e-009 7.323e-009 -8.109 -8.135 -0.026 (0) + HC[18O]2O- 7.773e-009 7.323e-009 -8.109 -8.135 -0.026 (0) +Ca 1.003e-003 + Ca+2 9.830e-004 7.781e-004 -3.007 -3.109 -0.102 (0) + CaHCO3+ 1.936e-005 1.827e-005 -4.713 -4.738 -0.025 (0) + CaH[13C]O3+ 2.134e-007 2.013e-007 -6.671 -6.696 -0.025 (0) + CaCO3 1.934e-007 1.935e-007 -6.714 -6.713 0.000 (0) + CaHCO2[18O]+ 3.863e-008 3.644e-008 -7.413 -7.438 -0.025 (0) + CaHC[18O]O2+ 3.863e-008 3.644e-008 -7.413 -7.438 -0.025 (0) + CaHCO[18O]O+ 3.863e-008 3.644e-008 -7.413 -7.438 -0.025 (0) + Ca[13C]O3 2.128e-009 2.130e-009 -8.672 -8.672 0.000 (0) + CaCO2[18O] 1.158e-009 1.158e-009 -8.936 -8.936 0.000 (0) +H(0) 2.068e-039 + H2 1.034e-039 1.035e-039 -38.985 -38.985 0.000 (0) +O(0) 7.779e-015 + O2 3.874e-015 3.877e-015 -14.412 -14.412 0.000 (0) + O[18O] 1.546e-017 1.547e-017 -16.811 -16.811 0.000 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -123.527 -123.527 0.000 (0) +[13C](4) 4.835e-005 + [13C]O2 2.638e-005 2.639e-005 -4.579 -4.578 0.000 (0) + H[13C]O3- 2.152e-005 2.027e-005 -4.667 -4.693 -0.026 (0) + CaH[13C]O3+ 2.134e-007 2.013e-007 -6.671 -6.696 -0.025 (0) + [13C]O[18O] 1.097e-007 1.098e-007 -6.960 -6.960 0.000 (0) + H[13C]O2[18O]- 4.294e-008 4.045e-008 -7.367 -7.393 -0.026 (0) + H[13C][18O]O2- 4.294e-008 4.045e-008 -7.367 -7.393 -0.026 (0) + H[13C]O[18O]O- 4.294e-008 4.045e-008 -7.367 -7.393 -0.026 (0) + Ca[13C]O3 2.128e-009 2.130e-009 -8.672 -8.672 0.000 (0) + [13C]O3-2 2.069e-009 1.629e-009 -8.684 -8.788 -0.104 (0) + CaH[13C]O2[18O]+ 4.258e-010 4.016e-010 -9.371 -9.396 -0.025 (0) + CaH[13C]O[18O]O+ 4.258e-010 4.016e-010 -9.371 -9.396 -0.025 (0) + CaH[13C][18O]O2+ 4.258e-010 4.016e-010 -9.371 -9.396 -0.025 (0) + [13C][18O]2 1.140e-010 1.141e-010 -9.943 -9.943 0.000 (0) + H[13C][18O]2O- 8.566e-011 8.070e-011 -10.067 -10.093 -0.026 (0) + H[13C][18O]O[18O]- 8.566e-011 8.070e-011 -10.067 -10.093 -0.026 (0) + H[13C]O[18O]2- 8.566e-011 8.070e-011 -10.067 -10.093 -0.026 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -133.605 -133.604 0.000 (0) +[14C](4) 4.061e-015 + [14C]O2 2.207e-015 2.208e-015 -14.656 -14.656 0.000 (0) + H[14C]O3- 1.816e-015 1.711e-015 -14.741 -14.767 -0.026 (0) + CaH[14C]O3+ 1.801e-017 1.699e-017 -16.745 -16.770 -0.025 (0) + [14C]O[18O] 9.176e-018 9.182e-018 -17.037 -17.037 0.000 (0) + H[14C]O[18O]O- 3.623e-018 3.413e-018 -17.441 -17.467 -0.026 (0) + H[14C]O2[18O]- 3.623e-018 3.413e-018 -17.441 -17.467 -0.026 (0) + H[14C][18O]O2- 3.623e-018 3.413e-018 -17.441 -17.467 -0.026 (0) + Ca[14C]O3 1.794e-019 1.795e-019 -18.746 -18.746 0.000 (0) + [14C]O3-2 1.743e-019 1.373e-019 -18.759 -18.862 -0.104 (0) + CaH[14C]O[18O]O+ 3.593e-020 3.389e-020 -19.445 -19.470 -0.025 (0) + CaH[14C]O2[18O]+ 3.593e-020 3.389e-020 -19.445 -19.470 -0.025 (0) + CaH[14C][18O]O2+ 3.593e-020 3.389e-020 -19.445 -19.470 -0.025 (0) + [14C][18O]2 9.539e-021 9.545e-021 -20.021 -20.020 0.000 (0) + H[14C][18O]O[18O]- 7.229e-021 6.810e-021 -20.141 -20.167 -0.026 (0) + H[14C][18O]2O- 7.229e-021 6.810e-021 -20.141 -20.167 -0.026 (0) + H[14C]O[18O]2- 7.229e-021 6.810e-021 -20.141 -20.167 -0.026 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + CO[18O] 1.004e-005 1.005e-005 -4.998 -4.998 0.000 (0) + HCO2[18O]- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 (0) + HC[18O]O2- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 (0) + HCO[18O]O- 3.896e-006 3.670e-006 -5.409 -5.435 -0.026 (0) +[18O](0) 1.549e-017 + O[18O] 1.546e-017 1.547e-017 -16.811 -16.811 0.000 (0) + [18O]2 1.542e-020 1.543e-020 -19.812 -19.812 0.000 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.48 -9.98 -1.50 [13C][18O]2 + [13C]H4(g) -120.67 -123.53 -2.86 [13C]H4 + [13C]O2(g) -3.11 -4.58 -1.47 [13C]O2 + [13C]O[18O](g) -5.49 -7.28 -1.79 [13C]O[18O] + [14C][18O]2(g) -18.55 -20.06 -1.50 [14C][18O]2 + [14C]H4(g) -130.74 -133.60 -2.86 [14C]H4 + [14C]O2(g) -13.19 -14.66 -1.47 [14C]O2 + [14C]O[18O](g) -15.57 -17.36 -1.79 [14C]O[18O] + [18O]2(g) -17.52 -19.81 -2.29 [18O]2 + C[18O]2(g) -6.51 -8.02 -1.50 C[18O]2 + Ca[13C][18O]3(s) -11.48 -3.32 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -5.63 2.08 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -3.42 4.78 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -8.31 -0.62 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.55 -13.40 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.70 -8.00 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.49 -5.30 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.39 -10.70 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -9.52 -1.36 8.16 CaC[18O]3 + CaCO2[18O](s) -3.67 4.04 7.71 CaCO2[18O] + CaCO[18O]2(s) -6.36 1.34 7.70 CaCO[18O]2 + Calcite -1.46 -9.94 -8.48 CaCO3 + CH4(g) -118.71 -121.57 -2.86 CH4 + CO2(g) -1.15 -2.62 -1.47 CO2 + CO[18O](g) -3.53 -5.32 -1.79 CO[18O] + H2(g) -35.84 -38.99 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.52 -14.41 -2.89 O2 + O[18O](g) -14.22 -17.11 -2.89 O[18O] + + +Reaction step 3. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 3 1.5000e-003 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 0.00e+000 + Calcite 0.00e+000 0.00e+000 0.00e+000 + CaCO2[18O](s) 0.00e+000 0.00e+000 0.00e+000 + CaCO[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 + CaC[18O]3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C]O3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C]O3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-003 -4.9973 permil + R(13C) 1.09925e-002 -16.788 permil + R(14C) 8.28108e-013 70.424 pmc + R(18O) H2O(l) 1.99517e-003 -5.0002 permil + R(18O) OH- 1.92121e-003 -41.887 permil + R(18O) H3O+ 2.04131e-003 18.007 permil + R(18O) O2(aq) 1.99517e-003 -5.0002 permil + R(13C) CO2(aq) 1.09348e-002 -21.949 permil + R(14C) CO2(aq) 8.19422e-013 69.685 pmc + R(18O) CO2(aq) 2.07914e-003 36.873 permil + R(18O) HCO3- 1.99517e-003 -5.0002 permil + R(13C) HCO3- 1.10299e-002 -13.44 permil + R(14C) HCO3- 8.33742e-013 70.903 pmc + R(18O) CO3-2 1.99517e-003 -5.0002 permil + R(13C) CO3-2 1.10141e-002 -14.856 permil + R(14C) CO3-2 8.31350e-013 70.7 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2421e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.774e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -2.095e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 4.904e-003 4.890e-003 + Ca 1.504e-003 1.500e-003 + [13C] 5.391e-005 5.375e-005 + [14C] 4.061e-015 4.049e-015 + [18O] 1.109e-001 1.105e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.503 Charge balance + pe = 11.488 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 4.428e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 3.009e-003 + Total CO2 (mol/kg) = 4.904e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -1.496e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Total H = 1.110126e+002 + Total O = 5.540714e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 3.351e-007 3.139e-007 -6.475 -6.503 -0.028 (0) + OH- 3.415e-008 3.176e-008 -7.467 -7.498 -0.032 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -122.246 -122.246 0.000 (0) +C(4) 4.904e-003 + HCO3- 2.915e-003 2.713e-003 -2.535 -2.567 -0.031 (0) + CO2 1.921e-003 1.923e-003 -2.716 -2.716 0.000 (0) + CaHCO3+ 4.102e-005 3.825e-005 -4.387 -4.417 -0.030 (0) + CO[18O] 7.989e-006 7.997e-006 -5.097 -5.097 0.000 (0) + HCO2[18O]- 5.816e-006 5.413e-006 -5.235 -5.267 -0.031 (0) + HC[18O]O2- 5.816e-006 5.413e-006 -5.235 -5.267 -0.031 (0) + HCO[18O]O- 5.816e-006 5.413e-006 -5.235 -5.267 -0.031 (0) + CaCO3 7.501e-007 7.509e-007 -6.125 -6.124 0.000 (0) + CO3-2 5.390e-007 4.046e-007 -6.268 -6.393 -0.125 (0) + CaHCO2[18O]+ 8.184e-008 7.632e-008 -7.087 -7.117 -0.030 (0) + CaHCO[18O]O+ 8.184e-008 7.632e-008 -7.087 -7.117 -0.030 (0) + CaHC[18O]O2+ 8.184e-008 7.632e-008 -7.087 -7.117 -0.030 (0) + HC[18O]2O- 1.160e-008 1.080e-008 -7.935 -7.967 -0.031 (0) + HCO[18O]2- 1.160e-008 1.080e-008 -7.935 -7.967 -0.031 (0) + HC[18O]O[18O]- 1.160e-008 1.080e-008 -7.935 -7.967 -0.031 (0) + C[18O]2 8.305e-009 8.314e-009 -8.081 -8.080 0.000 (0) +Ca 1.504e-003 + Ca+2 1.462e-003 1.105e-003 -2.835 -2.957 -0.122 (0) + CaHCO3+ 4.102e-005 3.825e-005 -4.387 -4.417 -0.030 (0) + CaCO3 7.501e-007 7.509e-007 -6.125 -6.124 0.000 (0) + CaH[13C]O3+ 4.525e-007 4.219e-007 -6.344 -6.375 -0.030 (0) + CaHCO2[18O]+ 8.184e-008 7.632e-008 -7.087 -7.117 -0.030 (0) + CaHC[18O]O2+ 8.184e-008 7.632e-008 -7.087 -7.117 -0.030 (0) + CaHCO[18O]O+ 8.184e-008 7.632e-008 -7.087 -7.117 -0.030 (0) + Ca[13C]O3 8.262e-009 8.270e-009 -8.083 -8.082 0.000 (0) + CaCO2[18O] 4.490e-009 4.494e-009 -8.348 -8.347 0.000 (0) +H(0) 1.479e-039 + H2 7.397e-040 7.405e-040 -39.131 -39.131 0.000 (0) +O(0) 1.519e-014 + O2 7.565e-015 7.573e-015 -14.121 -14.121 0.000 (0) + O[18O] 3.019e-017 3.022e-017 -16.520 -16.520 0.000 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -124.208 -124.207 0.000 (0) +[13C](4) 5.391e-005 + H[13C]O3- 3.215e-005 2.993e-005 -4.493 -4.524 -0.031 (0) + [13C]O2 2.101e-005 2.103e-005 -4.678 -4.677 0.000 (0) + CaH[13C]O3+ 4.525e-007 4.219e-007 -6.344 -6.375 -0.030 (0) + [13C]O[18O] 8.736e-008 8.745e-008 -7.059 -7.058 0.000 (0) + H[13C]O2[18O]- 6.415e-008 5.971e-008 -7.193 -7.224 -0.031 (0) + H[13C][18O]O2- 6.415e-008 5.971e-008 -7.193 -7.224 -0.031 (0) + H[13C]O[18O]O- 6.415e-008 5.971e-008 -7.193 -7.224 -0.031 (0) + Ca[13C]O3 8.262e-009 8.270e-009 -8.083 -8.082 0.000 (0) + [13C]O3-2 5.937e-009 4.456e-009 -8.226 -8.351 -0.125 (0) + CaH[13C]O[18O]O+ 9.027e-010 8.418e-010 -9.044 -9.075 -0.030 (0) + CaH[13C][18O]O2+ 9.027e-010 8.418e-010 -9.044 -9.075 -0.030 (0) + CaH[13C]O2[18O]+ 9.027e-010 8.418e-010 -9.044 -9.075 -0.030 (0) + H[13C]O[18O]2- 1.280e-010 1.191e-010 -9.893 -9.924 -0.031 (0) + H[13C][18O]2O- 1.280e-010 1.191e-010 -9.893 -9.924 -0.031 (0) + H[13C][18O]O[18O]- 1.280e-010 1.191e-010 -9.893 -9.924 -0.031 (0) + [13C][18O]2 9.082e-011 9.091e-011 -10.042 -10.041 0.000 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -134.333 -134.332 0.000 (0) +[14C](4) 4.061e-015 + H[14C]O3- 2.430e-015 2.262e-015 -14.614 -14.645 -0.031 (0) + [14C]O2 1.574e-015 1.576e-015 -14.803 -14.802 0.000 (0) + CaH[14C]O3+ 3.420e-017 3.189e-017 -16.466 -16.496 -0.030 (0) + [14C]O[18O] 6.547e-018 6.553e-018 -17.184 -17.184 0.000 (0) + H[14C]O[18O]O- 4.849e-018 4.513e-018 -17.314 -17.346 -0.031 (0) + H[14C]O2[18O]- 4.849e-018 4.513e-018 -17.314 -17.346 -0.031 (0) + H[14C][18O]O2- 4.849e-018 4.513e-018 -17.314 -17.346 -0.031 (0) + Ca[14C]O3 6.236e-019 6.242e-019 -18.205 -18.205 0.000 (0) + [14C]O3-2 4.481e-019 3.364e-019 -18.349 -18.473 -0.125 (0) + CaH[14C]O2[18O]+ 6.824e-020 6.363e-020 -19.166 -19.196 -0.030 (0) + CaH[14C][18O]O2+ 6.824e-020 6.363e-020 -19.166 -19.196 -0.030 (0) + CaH[14C]O[18O]O+ 6.824e-020 6.363e-020 -19.166 -19.196 -0.030 (0) + H[14C]O[18O]2- 9.674e-021 9.005e-021 -20.014 -20.046 -0.031 (0) + H[14C][18O]O[18O]- 9.674e-021 9.005e-021 -20.014 -20.046 -0.031 (0) + H[14C][18O]2O- 9.674e-021 9.005e-021 -20.014 -20.046 -0.031 (0) + [14C][18O]2 6.806e-021 6.813e-021 -20.167 -20.167 0.000 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + CO[18O] 7.989e-006 7.997e-006 -5.097 -5.097 0.000 (0) + HC[18O]O2- 5.816e-006 5.413e-006 -5.235 -5.267 -0.031 (0) + HCO[18O]O- 5.816e-006 5.413e-006 -5.235 -5.267 -0.031 (0) + HCO2[18O]- 5.816e-006 5.413e-006 -5.235 -5.267 -0.031 (0) +[18O](0) 3.025e-017 + O[18O] 3.019e-017 3.022e-017 -16.520 -16.520 0.000 (0) + [18O]2 3.012e-020 3.015e-020 -19.521 -19.521 0.000 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.57 -10.08 -1.50 [13C][18O]2 + [13C]H4(g) -121.35 -124.21 -2.86 [13C]H4 + [13C]O2(g) -3.21 -4.68 -1.47 [13C]O2 + [13C]O[18O](g) -5.59 -7.38 -1.79 [13C]O[18O] + [14C][18O]2(g) -18.70 -20.20 -1.50 [14C][18O]2 + [14C]H4(g) -131.47 -134.33 -2.86 [14C]H4 + [14C]O2(g) -13.33 -14.80 -1.47 [14C]O2 + [14C]O[18O](g) -15.72 -17.50 -1.79 [14C]O[18O] + [18O]2(g) -17.23 -19.52 -2.29 [18O]2 + C[18O]2(g) -6.61 -8.12 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.89 -2.73 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -5.04 2.67 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -2.83 5.37 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -7.72 -0.03 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.01 -12.86 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.16 -7.46 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.95 -4.76 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.85 -10.16 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.93 -0.77 8.16 CaC[18O]3 + CaCO2[18O](s) -3.08 4.63 7.71 CaCO2[18O] + CaCO[18O]2(s) -5.77 1.93 7.70 CaCO[18O]2 + Calcite -0.87 -9.35 -8.48 CaCO3 + CH4(g) -119.39 -122.25 -2.86 CH4 + CO2(g) -1.25 -2.72 -1.47 CO2 + CO[18O](g) -3.63 -5.42 -1.79 CO[18O] + H2(g) -35.98 -39.13 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.23 -14.12 -2.89 O2 + O[18O](g) -13.93 -16.82 -2.89 O[18O] + + +Reaction step 4. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 4 2.0000e-003 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 0.00e+000 + Calcite 0.00e+000 0.00e+000 0.00e+000 + CaCO2[18O](s) 0.00e+000 0.00e+000 0.00e+000 + CaCO[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 + CaC[18O]3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C]O3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[13C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C]O3(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C]O2[18O](s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C]O[18O]2(s) 0.00e+000 0.00e+000 0.00e+000 + Ca[14C][18O]3(s) 0.00e+000 0.00e+000 0.00e+000 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-003 -4.9963 permil + R(13C) 1.10119e-002 -15.056 permil + R(14C) 7.52061e-013 63.957 pmc + R(18O) H2O(l) 1.99518e-003 -4.9985 permil + R(18O) OH- 1.92121e-003 -41.886 permil + R(18O) H3O+ 2.04131e-003 18.009 permil + R(18O) O2(aq) 1.99518e-003 -4.9985 permil + R(13C) CO2(aq) 1.09420e-002 -21.306 permil + R(14C) CO2(aq) 7.42536e-013 63.147 pmc + R(18O) CO2(aq) 2.07914e-003 36.875 permil + R(18O) HCO3- 1.99518e-003 -4.9985 permil + R(13C) HCO3- 1.10372e-002 -12.791 permil + R(14C) HCO3- 7.55512e-013 64.25 pmc + R(18O) CO3-2 1.99518e-003 -4.9985 permil + R(13C) CO3-2 1.10214e-002 -14.208 permil + R(14C) CO3-2 7.53345e-013 64.066 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2439e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.6621e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7115e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.400e-003 5.384e-003 + Ca 2.006e-003 2.000e-003 + [13C] 5.947e-005 5.929e-005 + [14C] 4.061e-015 4.049e-015 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.750 Charge balance + pe = 11.260 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 5.871e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.012e-003 + Total CO2 (mol/kg) = 5.400e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -3.025e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Total H = 1.110126e+002 + Total O = 5.540863e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.914e-007 1.778e-007 -6.718 -6.750 -0.032 (0) + OH- 6.090e-008 5.607e-008 -7.215 -7.251 -0.036 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -122.525 -122.525 0.001 (0) +C(4) 5.400e-003 + HCO3- 3.868e-003 3.565e-003 -2.413 -2.448 -0.035 (0) + CO2 1.430e-003 1.432e-003 -2.845 -2.844 0.001 (0) + CaHCO3+ 6.931e-005 6.403e-005 -4.159 -4.194 -0.034 (0) + HCO2[18O]- 7.717e-006 7.113e-006 -5.113 -5.148 -0.035 (0) + HC[18O]O2- 7.717e-006 7.113e-006 -5.113 -5.148 -0.035 (0) + HCO[18O]O- 7.717e-006 7.113e-006 -5.113 -5.148 -0.035 (0) + CO[18O] 5.945e-006 5.953e-006 -5.226 -5.225 0.001 (0) + CaCO3 2.216e-006 2.219e-006 -5.654 -5.654 0.001 (0) + CO3-2 1.300e-006 9.385e-007 -5.886 -6.028 -0.142 (0) + CaHCO2[18O]+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) + CaHC[18O]O2+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) + CaHCO[18O]O+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) + HC[18O]2O- 1.540e-008 1.419e-008 -7.813 -7.848 -0.035 (0) + HCO[18O]2- 1.540e-008 1.419e-008 -7.813 -7.848 -0.035 (0) + HC[18O]O[18O]- 1.540e-008 1.419e-008 -7.813 -7.848 -0.035 (0) + CaCO2[18O] 1.326e-008 1.328e-008 -7.877 -7.877 0.001 (0) + CO2[18O]-2 7.783e-009 5.618e-009 -8.109 -8.250 -0.142 (0) + C[18O]2 6.180e-009 6.189e-009 -8.209 -8.208 0.001 (0) +Ca 2.006e-003 + Ca+2 1.933e-003 1.407e-003 -2.714 -2.852 -0.138 (0) + CaHCO3+ 6.931e-005 6.403e-005 -4.159 -4.194 -0.034 (0) + CaCO3 2.216e-006 2.219e-006 -5.654 -5.654 0.001 (0) + CaH[13C]O3+ 7.650e-007 7.067e-007 -6.116 -6.151 -0.034 (0) + CaHCO2[18O]+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) + CaHC[18O]O2+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) + CaHCO[18O]O+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) + Ca[13C]O3 2.442e-008 2.445e-008 -7.612 -7.612 0.001 (0) + CaCO2[18O] 1.326e-008 1.328e-008 -7.877 -7.877 0.001 (0) +H(0) 1.356e-039 + H2 6.781e-040 6.790e-040 -39.169 -39.168 0.001 (0) +O(0) 1.806e-014 + O2 8.993e-015 9.005e-015 -14.046 -14.046 0.001 (0) + O[18O] 3.589e-017 3.593e-017 -16.445 -16.444 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -124.486 -124.486 0.001 (0) +[13C](4) 5.947e-005 + H[13C]O3- 4.269e-005 3.935e-005 -4.370 -4.405 -0.035 (0) + [13C]O2 1.564e-005 1.566e-005 -4.806 -4.805 0.001 (0) + CaH[13C]O3+ 7.650e-007 7.067e-007 -6.116 -6.151 -0.034 (0) + H[13C]O2[18O]- 8.518e-008 7.851e-008 -7.070 -7.105 -0.035 (0) + H[13C][18O]O2- 8.518e-008 7.851e-008 -7.070 -7.105 -0.035 (0) + H[13C]O[18O]O- 8.518e-008 7.851e-008 -7.070 -7.105 -0.035 (0) + [13C]O[18O] 6.505e-008 6.514e-008 -7.187 -7.186 0.001 (0) + Ca[13C]O3 2.442e-008 2.445e-008 -7.612 -7.612 0.001 (0) + [13C]O3-2 1.433e-008 1.034e-008 -7.844 -7.985 -0.142 (0) + CaH[13C][18O]O2+ 1.526e-009 1.410e-009 -8.816 -8.851 -0.034 (0) + CaH[13C]O2[18O]+ 1.526e-009 1.410e-009 -8.816 -8.851 -0.034 (0) + CaH[13C]O[18O]O+ 1.526e-009 1.410e-009 -8.816 -8.851 -0.034 (0) + H[13C]O[18O]2- 1.699e-010 1.566e-010 -9.770 -9.805 -0.035 (0) + H[13C][18O]2O- 1.699e-010 1.566e-010 -9.770 -9.805 -0.035 (0) + H[13C][18O]O[18O]- 1.699e-010 1.566e-010 -9.770 -9.805 -0.035 (0) + Ca[13C]O2[18O] 1.462e-010 1.464e-010 -9.835 -9.835 0.001 (0) + [13C]O2[18O]-2 8.578e-011 6.191e-011 -10.067 -10.208 -0.142 (0) + [13C][18O]2 6.763e-011 6.772e-011 -10.170 -10.169 0.001 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -134.654 -134.654 0.001 (0) +[14C](4) 4.061e-015 + H[14C]O3- 2.922e-015 2.694e-015 -14.534 -14.570 -0.035 (0) + [14C]O2 1.062e-015 1.063e-015 -14.974 -14.973 0.001 (0) + CaH[14C]O3+ 5.236e-017 4.837e-017 -16.281 -16.315 -0.034 (0) + H[14C][18O]O2- 5.831e-018 5.374e-018 -17.234 -17.270 -0.035 (0) + H[14C]O[18O]O- 5.831e-018 5.374e-018 -17.234 -17.270 -0.035 (0) + H[14C]O2[18O]- 5.831e-018 5.374e-018 -17.234 -17.270 -0.035 (0) + [14C]O[18O] 4.414e-018 4.420e-018 -17.355 -17.355 0.001 (0) + Ca[14C]O3 1.669e-018 1.671e-018 -17.777 -17.777 0.001 (0) + [14C]O3-2 9.796e-019 7.070e-019 -18.009 -18.151 -0.142 (0) + CaH[14C]O2[18O]+ 1.045e-019 9.651e-020 -18.981 -19.015 -0.034 (0) + CaH[14C][18O]O2+ 1.045e-019 9.651e-020 -18.981 -19.015 -0.034 (0) + CaH[14C]O[18O]O+ 1.045e-019 9.651e-020 -18.981 -19.015 -0.034 (0) + H[14C][18O]O[18O]- 1.163e-020 1.072e-020 -19.934 -19.970 -0.035 (0) + H[14C][18O]2O- 1.163e-020 1.072e-020 -19.934 -19.970 -0.035 (0) + H[14C]O[18O]2- 1.163e-020 1.072e-020 -19.934 -19.970 -0.035 (0) + Ca[14C]O2[18O] 9.991e-021 1.000e-020 -20.000 -20.000 0.001 (0) + [14C]O2[18O]-2 5.863e-021 4.232e-021 -20.232 -20.373 -0.142 (0) + [14C][18O]2 4.589e-021 4.595e-021 -20.338 -20.338 0.001 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 7.717e-006 7.113e-006 -5.113 -5.148 -0.035 (0) + HC[18O]O2- 7.717e-006 7.113e-006 -5.113 -5.148 -0.035 (0) + HCO[18O]O- 7.717e-006 7.113e-006 -5.113 -5.148 -0.035 (0) + CO[18O] 5.945e-006 5.953e-006 -5.226 -5.225 0.001 (0) + CaHCO2[18O]+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) + CaHCO[18O]O+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) + CaHC[18O]O2+ 1.383e-007 1.277e-007 -6.859 -6.894 -0.034 (0) +[18O](0) 3.596e-017 + O[18O] 3.589e-017 3.593e-017 -16.445 -16.444 0.001 (0) + [18O]2 3.580e-020 3.585e-020 -19.446 -19.446 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.70 -10.21 -1.50 [13C][18O]2 + [13C]H4(g) -121.63 -124.49 -2.86 [13C]H4 + [13C]O2(g) -3.34 -4.81 -1.47 [13C]O2 + [13C]O[18O](g) -5.72 -7.51 -1.79 [13C]O[18O] + [14C][18O]2(g) -18.87 -20.37 -1.50 [14C][18O]2 + [14C]H4(g) -131.79 -134.65 -2.86 [14C]H4 + [14C]O2(g) -13.50 -14.97 -1.47 [14C]O2 + [14C]O[18O](g) -15.89 -17.67 -1.79 [14C]O[18O] + [18O]2(g) -17.16 -19.45 -2.29 [18O]2 + C[18O]2(g) -6.74 -8.24 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.42 -2.26 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.57 3.14 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -2.36 5.84 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -7.25 0.44 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.58 -12.43 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.73 -7.03 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.52 -4.33 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.42 -9.73 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.46 -0.30 8.16 CaC[18O]3 + CaCO2[18O](s) -2.61 5.10 7.71 CaCO2[18O] + CaCO[18O]2(s) -5.30 2.40 7.70 CaCO[18O]2 + Calcite -0.40 -8.88 -8.48 CaCO3 + CH4(g) -119.66 -122.52 -2.86 CH4 + CO2(g) -1.38 -2.84 -1.47 CO2 + CO[18O](g) -3.76 -5.54 -1.79 CO[18O] + H2(g) -36.02 -39.17 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.15 -14.05 -2.89 O2 + O[18O](g) -13.85 -16.75 -2.89 O[18O] + + +Reaction step 5. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 5 2.5000e-003 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.60e-005 + Calcite 5.50e-005 5.50e-005 9.83e-001 + CaCO2[18O](s) 3.39e-007 3.39e-007 6.05e-003 + CaCO[18O]2(s) 6.96e-010 6.96e-010 1.24e-005 + CaC[18O]3(s) 4.76e-013 4.76e-013 8.50e-009 + Ca[13C]O3(s) 6.09e-007 6.09e-007 1.09e-002 + Ca[13C]O2[18O](s) 3.75e-009 3.75e-009 6.70e-005 + Ca[13C]O[18O]2(s) 7.70e-012 7.70e-012 1.37e-007 + Ca[13C][18O]3(s) 5.27e-015 5.27e-015 9.41e-011 + Ca[14C]O3(s) 3.82e-017 3.82e-017 6.82e-013 + Ca[14C]O2[18O](s) 2.35e-019 2.35e-019 4.20e-015 + Ca[14C]O[18O]2(s) 4.82e-022 4.82e-022 8.62e-018 + Ca[14C][18O]3(s) 3.30e-025 3.29e-025 5.90e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-003 -4.9955 permil + R(13C) 1.10276e-002 -13.647 permil + R(14C) 6.88762e-013 58.574 pmc + R(18O) H2O(l) 1.99518e-003 -4.997 permil + R(18O) OH- 1.92121e-003 -41.884 permil + R(18O) H3O+ 2.04132e-003 18.011 permil + R(18O) O2(aq) 1.99518e-003 -4.997 permil + R(13C) CO2(aq) 1.09487e-002 -20.706 permil + R(14C) CO2(aq) 6.78931e-013 57.738 pmc + R(18O) CO2(aq) 2.07915e-003 36.877 permil + R(18O) HCO3- 1.99518e-003 -4.997 permil + R(13C) HCO3- 1.10440e-002 -12.187 permil + R(14C) HCO3- 6.90796e-013 58.747 pmc + R(18O) CO3-2 1.99518e-003 -4.997 permil + R(13C) CO3-2 1.10281e-002 -13.604 permil + R(14C) CO3-2 6.88815e-013 58.578 pmc + R(18O) Calcite 2.05262e-003 23.649 permil + R(13C) Calcite 1.10658e-002 -10.23 permil + R(14C) Calcite 6.93535e-013 58.98 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2741e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 0 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7106e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.841e-003 5.824e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.441e-005 6.422e-005 + [14C] 4.023e-015 4.011e-015 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.089 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.841e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -3.025e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 26 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.223 -123.223 0.001 (0) +C(4) 5.841e-003 + HCO3- 4.704e-003 4.304e-003 -2.328 -2.366 -0.039 (0) + CO2 9.959e-004 9.976e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.802e-006 1.963e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.097e-006 1.006e-006 -5.960 -5.997 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.023e-008 6.033e-008 -7.220 -7.219 0.001 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 9.929e-040 + H2 4.965e-040 4.973e-040 -39.304 -39.303 0.001 (0) +O(0) 3.366e-014 + O2 1.676e-014 1.679e-014 -13.776 -13.775 0.001 (0) + O[18O] 6.689e-017 6.700e-017 -16.175 -16.174 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.184 -125.183 0.001 (0) +[13C](4) 6.441e-005 + H[13C]O3- 5.195e-005 4.753e-005 -4.284 -4.323 -0.039 (0) + [13C]O2 1.090e-005 1.092e-005 -4.962 -4.962 0.001 (0) + CaH[13C]O3+ 1.097e-006 1.006e-006 -5.960 -5.997 -0.037 (0) + H[13C][18O]O2- 1.037e-007 9.483e-008 -6.984 -7.023 -0.039 (0) + H[13C]O[18O]O- 1.037e-007 9.483e-008 -6.984 -7.023 -0.039 (0) + H[13C]O2[18O]- 1.037e-007 9.483e-008 -6.984 -7.023 -0.039 (0) + Ca[13C]O3 6.023e-008 6.033e-008 -7.220 -7.219 0.001 (0) + [13C]O[18O] 4.534e-008 4.542e-008 -7.343 -7.343 0.001 (0) + [13C]O3-2 3.090e-008 2.164e-008 -7.510 -7.665 -0.155 (0) + CaH[13C][18O]O2+ 2.189e-009 2.008e-009 -8.660 -8.697 -0.037 (0) + CaH[13C]O2[18O]+ 2.189e-009 2.008e-009 -8.660 -8.697 -0.037 (0) + CaH[13C]O[18O]O+ 2.189e-009 2.008e-009 -8.660 -8.697 -0.037 (0) + Ca[13C]O2[18O] 3.605e-010 3.611e-010 -9.443 -9.442 0.001 (0) + H[13C][18O]O[18O]- 2.068e-010 1.892e-010 -9.684 -9.723 -0.039 (0) + H[13C][18O]2O- 2.068e-010 1.892e-010 -9.684 -9.723 -0.039 (0) + H[13C]O[18O]2- 2.068e-010 1.892e-010 -9.684 -9.723 -0.039 (0) + [13C]O2[18O]-2 1.849e-010 1.295e-010 -9.733 -9.888 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -135.392 -135.391 0.001 (0) +[14C](4) 4.023e-015 + H[14C]O3- 3.250e-015 2.973e-015 -14.488 -14.527 -0.039 (0) + [14C]O2 6.762e-016 6.773e-016 -15.170 -15.169 0.001 (0) + CaH[14C]O3+ 6.862e-017 6.295e-017 -16.164 -16.201 -0.037 (0) + H[14C][18O]O2- 6.483e-018 5.931e-018 -17.188 -17.227 -0.039 (0) + H[14C]O[18O]O- 6.483e-018 5.931e-018 -17.188 -17.227 -0.039 (0) + H[14C]O2[18O]- 6.483e-018 5.931e-018 -17.188 -17.227 -0.039 (0) + Ca[14C]O3 3.762e-018 3.768e-018 -17.425 -17.424 0.001 (0) + [14C]O[18O] 2.812e-018 2.816e-018 -17.551 -17.550 0.001 (0) + [14C]O3-2 1.930e-018 1.352e-018 -17.715 -17.869 -0.155 (0) + CaH[14C]O2[18O]+ 1.369e-019 1.256e-019 -18.864 -18.901 -0.037 (0) + CaH[14C][18O]O2+ 1.369e-019 1.256e-019 -18.864 -18.901 -0.037 (0) + CaH[14C]O[18O]O+ 1.369e-019 1.256e-019 -18.864 -18.901 -0.037 (0) + Ca[14C]O2[18O] 2.252e-020 2.255e-020 -19.648 -19.647 0.001 (0) + H[14C]O[18O]2- 1.294e-020 1.183e-020 -19.888 -19.927 -0.039 (0) + H[14C][18O]2O- 1.294e-020 1.183e-020 -19.888 -19.927 -0.039 (0) + H[14C][18O]O[18O]- 1.294e-020 1.183e-020 -19.888 -19.927 -0.039 (0) + [14C]O2[18O]-2 1.155e-020 8.092e-021 -19.937 -20.092 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 6.702e-017 + O[18O] 6.689e-017 6.700e-017 -16.175 -16.174 0.001 (0) + [18O]2 6.673e-020 6.684e-020 -19.176 -19.175 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.32 -125.18 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.07 -20.57 -1.50 [14C][18O]2 + [14C]H4(g) -132.53 -135.39 -2.86 [14C]H4 + [14C]O2(g) -13.70 -15.17 -1.47 [14C]O2 + [14C]O[18O](g) -16.08 -17.87 -1.79 [14C]O[18O] + [18O]2(g) -16.88 -19.17 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.23 -12.07 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.38 -6.67 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.17 -3.97 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.06 -9.37 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.36 -123.22 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.15 -39.30 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.88 -13.77 -2.89 O2 + O[18O](g) -13.58 -16.47 -2.89 O[18O] + + +Reaction step 6. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 6 3.0000e-003 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.56e-004 + Calcite 5.47e-004 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.37e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.91e-009 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.73e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 6.05e-006 5.44e-006 1.09e-002 + Ca[13C]O2[18O](s) 3.73e-008 3.35e-008 6.70e-005 + Ca[13C]O[18O]2(s) 7.65e-011 6.88e-011 1.38e-007 + Ca[13C][18O]3(s) 5.24e-014 4.71e-014 9.42e-011 + Ca[14C]O3(s) 3.49e-016 3.11e-016 6.29e-013 + Ca[14C]O2[18O](s) 2.15e-018 1.92e-018 3.87e-015 + Ca[14C]O[18O]2(s) 4.42e-021 3.93e-021 7.94e-018 + Ca[14C][18O]3(s) 3.02e-024 2.69e-024 5.44e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-003 -4.9954 permil + R(13C) 1.10383e-002 -12.693 permil + R(14C) 6.34987e-013 54.001 pmc + R(18O) H2O(l) 1.99518e-003 -4.9969 permil + R(18O) OH- 1.92121e-003 -41.884 permil + R(18O) H3O+ 2.04132e-003 18.011 permil + R(18O) O2(aq) 1.99518e-003 -4.9969 permil + R(13C) CO2(aq) 1.09593e-002 -19.759 permil + R(14C) CO2(aq) 6.25925e-013 53.23 pmc + R(18O) CO2(aq) 2.07915e-003 36.877 permil + R(18O) HCO3- 1.99518e-003 -4.9969 permil + R(13C) HCO3- 1.10546e-002 -11.231 permil + R(14C) HCO3- 6.36863e-013 54.16 pmc + R(18O) CO3-2 1.99518e-003 -4.9969 permil + R(13C) CO3-2 1.10388e-002 -12.65 permil + R(14C) CO3-2 6.35036e-013 54.005 pmc + R(18O) Calcite 2.05262e-003 23.649 permil + R(13C) Calcite 1.10765e-002 -9.2726 permil + R(14C) Calcite 6.39388e-013 54.375 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2656e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.2196e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6852e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.841e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.447e-005 6.428e-005 + [14C] 3.709e-015 3.698e-015 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.127 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.841e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.790e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.529 -123.528 0.001 (0) +C(4) 5.841e-003 + HCO3- 4.704e-003 4.304e-003 -2.328 -2.366 -0.039 (0) + CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.963e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.098e-006 1.007e-006 -5.959 -5.997 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.028e-008 6.038e-008 -7.220 -7.219 0.001 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 8.327e-040 + H2 4.163e-040 4.170e-040 -39.381 -39.380 0.001 (0) +O(0) 4.786e-014 + O2 2.383e-014 2.387e-014 -13.623 -13.622 0.001 (0) + O[18O] 9.511e-017 9.526e-017 -16.022 -16.021 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.489 -125.489 0.001 (0) +[13C](4) 6.447e-005 + H[13C]O3- 5.200e-005 4.757e-005 -4.284 -4.323 -0.039 (0) + [13C]O2 1.091e-005 1.093e-005 -4.962 -4.961 0.001 (0) + CaH[13C]O3+ 1.098e-006 1.007e-006 -5.959 -5.997 -0.037 (0) + H[13C]O[18O]O- 1.038e-007 9.492e-008 -6.984 -7.023 -0.039 (0) + H[13C]O2[18O]- 1.038e-007 9.492e-008 -6.984 -7.023 -0.039 (0) + H[13C][18O]O2- 1.038e-007 9.492e-008 -6.984 -7.023 -0.039 (0) + Ca[13C]O3 6.028e-008 6.038e-008 -7.220 -7.219 0.001 (0) + [13C]O[18O] 4.539e-008 4.546e-008 -7.343 -7.342 0.001 (0) + [13C]O3-2 3.092e-008 2.166e-008 -7.510 -7.664 -0.155 (0) + CaH[13C]O2[18O]+ 2.191e-009 2.010e-009 -8.659 -8.697 -0.037 (0) + CaH[13C]O[18O]O+ 2.191e-009 2.010e-009 -8.659 -8.697 -0.037 (0) + CaH[13C][18O]O2+ 2.191e-009 2.010e-009 -8.659 -8.697 -0.037 (0) + Ca[13C]O2[18O] 3.608e-010 3.614e-010 -9.443 -9.442 0.001 (0) + H[13C][18O]O[18O]- 2.070e-010 1.894e-010 -9.684 -9.723 -0.039 (0) + H[13C][18O]2O- 2.070e-010 1.894e-010 -9.684 -9.723 -0.039 (0) + H[13C]O[18O]2- 2.070e-010 1.894e-010 -9.684 -9.723 -0.039 (0) + [13C]O2[18O]-2 1.851e-010 1.297e-010 -9.733 -9.887 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -135.733 -135.732 0.001 (0) +[14C](4) 3.709e-015 + H[14C]O3- 2.996e-015 2.741e-015 -14.523 -14.562 -0.039 (0) + [14C]O2 6.234e-016 6.244e-016 -15.205 -15.205 0.001 (0) + CaH[14C]O3+ 6.326e-017 5.803e-017 -16.199 -16.236 -0.037 (0) + H[14C][18O]O2- 5.977e-018 5.468e-018 -17.224 -17.262 -0.039 (0) + H[14C]O[18O]O- 5.977e-018 5.468e-018 -17.224 -17.262 -0.039 (0) + H[14C]O2[18O]- 5.977e-018 5.468e-018 -17.224 -17.262 -0.039 (0) + Ca[14C]O3 3.468e-018 3.474e-018 -17.460 -17.459 0.001 (0) + [14C]O[18O] 2.592e-018 2.596e-018 -17.586 -17.586 0.001 (0) + [14C]O3-2 1.779e-018 1.246e-018 -17.750 -17.904 -0.155 (0) + CaH[14C]O2[18O]+ 1.262e-019 1.158e-019 -18.899 -18.936 -0.037 (0) + CaH[14C][18O]O2+ 1.262e-019 1.158e-019 -18.899 -18.936 -0.037 (0) + CaH[14C]O[18O]O+ 1.262e-019 1.158e-019 -18.899 -18.936 -0.037 (0) + Ca[14C]O2[18O] 2.076e-020 2.079e-020 -19.683 -19.682 0.001 (0) + H[14C][18O]2O- 1.193e-020 1.091e-020 -19.924 -19.962 -0.039 (0) + H[14C][18O]O[18O]- 1.193e-020 1.091e-020 -19.924 -19.962 -0.039 (0) + H[14C]O[18O]2- 1.193e-020 1.091e-020 -19.924 -19.962 -0.039 (0) + [14C]O2[18O]-2 1.065e-020 7.460e-021 -19.973 -20.127 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 9.530e-017 + O[18O] 9.511e-017 9.526e-017 -16.022 -16.021 0.001 (0) + [18O]2 9.488e-020 9.503e-020 -19.023 -19.022 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.63 -125.49 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.10 -20.60 -1.50 [14C][18O]2 + [14C]H4(g) -132.87 -135.73 -2.86 [14C]H4 + [14C]O2(g) -13.74 -15.20 -1.47 [14C]O2 + [14C]O[18O](g) -16.12 -17.90 -1.79 [14C]O[18O] + [18O]2(g) -16.73 -19.02 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.26 -12.11 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.41 -6.71 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.20 -4.01 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.10 -9.41 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.67 -123.53 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.23 -39.38 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.73 -13.62 -2.89 O2 + O[18O](g) -13.43 -16.32 -2.89 O[18O] + + +Reaction step 7. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 7 3.5000e-003 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.06e-003 + Calcite 1.04e-003 4.91e-004 9.83e-001 + CaCO2[18O](s) 6.39e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 1.31e-008 6.21e-009 1.24e-005 + CaC[18O]3(s) 8.98e-012 4.25e-012 8.50e-009 + Ca[13C]O3(s) 1.15e-005 5.45e-006 1.09e-002 + Ca[13C]O2[18O](s) 7.09e-008 3.36e-008 6.71e-005 + Ca[13C]O[18O]2(s) 1.45e-010 6.89e-011 1.38e-007 + Ca[13C][18O]3(s) 9.95e-014 4.72e-014 9.42e-011 + Ca[14C]O3(s) 6.16e-016 2.66e-016 5.83e-013 + Ca[14C]O2[18O](s) 3.79e-018 1.64e-018 3.59e-015 + Ca[14C]O[18O]2(s) 7.78e-021 3.36e-021 7.37e-018 + Ca[14C][18O]3(s) 5.32e-024 2.30e-024 5.04e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-003 -4.9952 permil + R(13C) 1.10474e-002 -11.877 permil + R(14C) 5.89002e-013 50.09 pmc + R(18O) H2O(l) 1.99518e-003 -4.9968 permil + R(18O) OH- 1.92121e-003 -41.884 permil + R(18O) H3O+ 2.04132e-003 18.011 permil + R(18O) O2(aq) 1.99518e-003 -4.9968 permil + R(13C) CO2(aq) 1.09684e-002 -18.949 permil + R(14C) CO2(aq) 5.80595e-013 49.375 pmc + R(18O) CO2(aq) 2.07915e-003 36.877 permil + R(18O) HCO3- 1.99518e-003 -4.9968 permil + R(13C) HCO3- 1.10638e-002 -10.413 permil + R(14C) HCO3- 5.90741e-013 50.238 pmc + R(18O) CO3-2 1.99518e-003 -4.9968 permil + R(13C) CO3-2 1.10479e-002 -11.834 permil + R(14C) CO3-2 5.89047e-013 50.094 pmc + R(18O) Calcite 2.05262e-003 23.649 permil + R(13C) Calcite 1.10857e-002 -8.4535 permil + R(14C) Calcite 5.93084e-013 50.437 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2364e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -6.5503e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5794e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.452e-005 6.433e-005 + [14C] 3.440e-015 3.430e-015 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.169 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.806e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 8 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.866 -123.865 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.304e-003 -2.328 -2.366 -0.039 (0) + CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.963e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.099e-006 1.008e-006 -5.959 -5.996 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.033e-008 6.043e-008 -7.219 -7.219 0.001 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 6.860e-040 + H2 3.430e-040 3.436e-040 -39.465 -39.464 0.001 (0) +O(0) 7.050e-014 + O2 3.511e-014 3.517e-014 -13.455 -13.454 0.001 (0) + O[18O] 1.401e-016 1.403e-016 -15.854 -15.853 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.825 -125.825 0.001 (0) +[13C](4) 6.452e-005 + H[13C]O3- 5.204e-005 4.761e-005 -4.284 -4.322 -0.039 (0) + [13C]O2 1.092e-005 1.094e-005 -4.962 -4.961 0.001 (0) + CaH[13C]O3+ 1.099e-006 1.008e-006 -5.959 -5.996 -0.037 (0) + H[13C]O2[18O]- 1.038e-007 9.500e-008 -6.984 -7.022 -0.039 (0) + H[13C][18O]O2- 1.038e-007 9.500e-008 -6.984 -7.022 -0.039 (0) + H[13C]O[18O]O- 1.038e-007 9.500e-008 -6.984 -7.022 -0.039 (0) + Ca[13C]O3 6.033e-008 6.043e-008 -7.219 -7.219 0.001 (0) + [13C]O[18O] 4.542e-008 4.550e-008 -7.343 -7.342 0.001 (0) + [13C]O3-2 3.095e-008 2.168e-008 -7.509 -7.664 -0.155 (0) + CaH[13C]O[18O]O+ 2.193e-009 2.011e-009 -8.659 -8.696 -0.037 (0) + CaH[13C][18O]O2+ 2.193e-009 2.011e-009 -8.659 -8.696 -0.037 (0) + CaH[13C]O2[18O]+ 2.193e-009 2.011e-009 -8.659 -8.696 -0.037 (0) + Ca[13C]O2[18O] 3.611e-010 3.617e-010 -9.442 -9.442 0.001 (0) + H[13C][18O]O[18O]- 2.072e-010 1.895e-010 -9.684 -9.722 -0.039 (0) + H[13C][18O]2O- 2.072e-010 1.895e-010 -9.684 -9.722 -0.039 (0) + H[13C]O[18O]2- 2.072e-010 1.895e-010 -9.684 -9.722 -0.039 (0) + [13C]O2[18O]-2 1.853e-010 1.298e-010 -9.732 -9.887 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.102 -136.101 0.001 (0) +[14C](4) 3.440e-015 + H[14C]O3- 2.779e-015 2.542e-015 -14.556 -14.595 -0.039 (0) + [14C]O2 5.782e-016 5.792e-016 -15.238 -15.237 0.001 (0) + CaH[14C]O3+ 5.868e-017 5.383e-017 -16.232 -16.269 -0.037 (0) + H[14C][18O]O2- 5.544e-018 5.072e-018 -17.256 -17.295 -0.039 (0) + H[14C]O[18O]O- 5.544e-018 5.072e-018 -17.256 -17.295 -0.039 (0) + H[14C]O2[18O]- 5.544e-018 5.072e-018 -17.256 -17.295 -0.039 (0) + Ca[14C]O3 3.217e-018 3.222e-018 -17.493 -17.492 0.001 (0) + [14C]O[18O] 2.404e-018 2.408e-018 -17.619 -17.618 0.001 (0) + [14C]O3-2 1.650e-018 1.156e-018 -17.782 -17.937 -0.155 (0) + CaH[14C]O2[18O]+ 1.171e-019 1.074e-019 -18.932 -18.969 -0.037 (0) + CaH[14C][18O]O2+ 1.171e-019 1.074e-019 -18.932 -18.969 -0.037 (0) + CaH[14C]O[18O]O+ 1.171e-019 1.074e-019 -18.932 -18.969 -0.037 (0) + Ca[14C]O2[18O] 1.925e-020 1.929e-020 -19.715 -19.715 0.001 (0) + H[14C][18O]O[18O]- 1.106e-020 1.012e-020 -19.956 -19.995 -0.039 (0) + H[14C]O[18O]2- 1.106e-020 1.012e-020 -19.956 -19.995 -0.039 (0) + H[14C][18O]2O- 1.106e-020 1.012e-020 -19.956 -19.995 -0.039 (0) + [14C]O2[18O]-2 9.877e-021 6.919e-021 -20.005 -20.160 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 1.404e-016 + O[18O] 1.401e-016 1.403e-016 -15.854 -15.853 0.001 (0) + [18O]2 1.398e-019 1.400e-019 -18.855 -18.854 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.96 -125.82 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.13 -20.64 -1.50 [14C][18O]2 + [14C]H4(g) -133.24 -136.10 -2.86 [14C]H4 + [14C]O2(g) -13.77 -15.24 -1.47 [14C]O2 + [14C]O[18O](g) -16.15 -17.94 -1.79 [14C]O[18O] + [18O]2(g) -16.56 -18.85 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.30 -12.14 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.44 -6.74 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.23 -4.04 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.13 -9.44 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.00 -123.86 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.31 -39.46 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.56 -13.45 -2.89 O2 + O[18O](g) -13.26 -16.15 -2.89 O[18O] + + +Reaction step 8. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 8 4.0000e-003 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.56e-003 + Calcite 1.53e-003 4.91e-004 9.83e-001 + CaCO2[18O](s) 9.42e-006 3.03e-006 6.05e-003 + CaCO[18O]2(s) 1.93e-008 6.21e-009 1.24e-005 + CaC[18O]3(s) 1.32e-011 4.25e-012 8.50e-009 + Ca[13C]O3(s) 1.70e-005 5.46e-006 1.09e-002 + Ca[13C]O2[18O](s) 1.04e-007 3.36e-008 6.71e-005 + Ca[13C]O[18O]2(s) 2.14e-010 6.90e-011 1.38e-007 + Ca[13C][18O]3(s) 1.47e-013 4.72e-014 9.43e-011 + Ca[14C]O3(s) 8.46e-016 2.30e-016 5.44e-013 + Ca[14C]O2[18O](s) 5.21e-018 1.42e-018 3.35e-015 + Ca[14C]O[18O]2(s) 1.07e-020 2.91e-021 6.87e-018 + Ca[14C][18O]3(s) 7.32e-024 1.99e-024 4.70e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-003 -4.9951 permil + R(13C) 1.10553e-002 -11.171 permil + R(14C) 5.49227e-013 46.707 pmc + R(18O) H2O(l) 1.99518e-003 -4.9966 permil + R(18O) OH- 1.92121e-003 -41.884 permil + R(18O) H3O+ 2.04132e-003 18.011 permil + R(18O) O2(aq) 1.99518e-003 -4.9966 permil + R(13C) CO2(aq) 1.09762e-002 -18.247 permil + R(14C) CO2(aq) 5.41388e-013 46.041 pmc + R(18O) CO2(aq) 2.07915e-003 36.877 permil + R(18O) HCO3- 1.99518e-003 -4.9966 permil + R(13C) HCO3- 1.10717e-002 -9.7061 permil + R(14C) HCO3- 5.50849e-013 46.845 pmc + R(18O) CO3-2 1.99518e-003 -4.9966 permil + R(13C) CO3-2 1.10558e-002 -11.127 permil + R(14C) CO3-2 5.49269e-013 46.711 pmc + R(18O) Calcite 2.05262e-003 23.65 permil + R(13C) Calcite 1.10936e-002 -7.7446 permil + R(14C) Calcite 5.53033e-013 47.031 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2811e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -6.3283e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6763e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.457e-005 6.438e-005 + [14C] 3.208e-015 3.198e-015 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.196 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.803e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.078 -124.077 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.963e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.873e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.100e-006 1.009e-006 -5.959 -5.996 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.038e-008 6.048e-008 -7.219 -7.218 0.001 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 6.072e-040 + H2 3.036e-040 3.041e-040 -39.518 -39.517 0.001 (0) +O(0) 9.001e-014 + O2 4.483e-014 4.490e-014 -13.348 -13.348 0.001 (0) + O[18O] 1.789e-016 1.792e-016 -15.747 -15.747 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.037 -126.037 0.001 (0) +[13C](4) 6.457e-005 + H[13C]O3- 5.208e-005 4.765e-005 -4.283 -4.322 -0.039 (0) + [13C]O2 1.093e-005 1.095e-005 -4.961 -4.961 0.001 (0) + CaH[13C]O3+ 1.100e-006 1.009e-006 -5.959 -5.996 -0.037 (0) + H[13C][18O]O2- 1.039e-007 9.506e-008 -6.983 -7.022 -0.039 (0) + H[13C]O[18O]O- 1.039e-007 9.506e-008 -6.983 -7.022 -0.039 (0) + H[13C]O2[18O]- 1.039e-007 9.506e-008 -6.983 -7.022 -0.039 (0) + Ca[13C]O3 6.038e-008 6.048e-008 -7.219 -7.218 0.001 (0) + [13C]O[18O] 4.545e-008 4.553e-008 -7.342 -7.342 0.001 (0) + [13C]O3-2 3.097e-008 2.170e-008 -7.509 -7.664 -0.155 (0) + CaH[13C][18O]O2+ 2.194e-009 2.013e-009 -8.659 -8.696 -0.037 (0) + CaH[13C]O2[18O]+ 2.194e-009 2.013e-009 -8.659 -8.696 -0.037 (0) + CaH[13C]O[18O]O+ 2.194e-009 2.013e-009 -8.659 -8.696 -0.037 (0) + Ca[13C]O2[18O] 3.614e-010 3.620e-010 -9.442 -9.441 0.001 (0) + H[13C][18O]O[18O]- 2.073e-010 1.897e-010 -9.683 -9.722 -0.039 (0) + H[13C][18O]2O- 2.073e-010 1.897e-010 -9.683 -9.722 -0.039 (0) + H[13C]O[18O]2- 2.073e-010 1.897e-010 -9.683 -9.722 -0.039 (0) + [13C]O2[18O]-2 1.854e-010 1.299e-010 -9.732 -9.886 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.344 -136.344 0.001 (0) +[14C](4) 3.208e-015 + H[14C]O3- 2.591e-015 2.371e-015 -14.587 -14.625 -0.039 (0) + [14C]O2 5.392e-016 5.401e-016 -15.268 -15.268 0.001 (0) + CaH[14C]O3+ 5.472e-017 5.019e-017 -16.262 -16.299 -0.037 (0) + H[14C][18O]O2- 5.170e-018 4.730e-018 -17.287 -17.325 -0.039 (0) + H[14C]O[18O]O- 5.170e-018 4.730e-018 -17.287 -17.325 -0.039 (0) + H[14C]O2[18O]- 5.170e-018 4.730e-018 -17.287 -17.325 -0.039 (0) + Ca[14C]O3 3.000e-018 3.005e-018 -17.523 -17.522 0.001 (0) + [14C]O[18O] 2.242e-018 2.246e-018 -17.649 -17.649 0.001 (0) + [14C]O3-2 1.539e-018 1.078e-018 -17.813 -17.967 -0.155 (0) + CaH[14C]O2[18O]+ 1.092e-019 1.001e-019 -18.962 -18.999 -0.037 (0) + CaH[14C][18O]O2+ 1.092e-019 1.001e-019 -18.962 -18.999 -0.037 (0) + CaH[14C]O[18O]O+ 1.092e-019 1.001e-019 -18.962 -18.999 -0.037 (0) + Ca[14C]O2[18O] 1.795e-020 1.798e-020 -19.746 -19.745 0.001 (0) + H[14C]O[18O]2- 1.031e-020 9.437e-021 -19.987 -20.025 -0.039 (0) + H[14C][18O]2O- 1.031e-020 9.437e-021 -19.987 -20.025 -0.039 (0) + H[14C][18O]O[18O]- 1.031e-020 9.437e-021 -19.987 -20.025 -0.039 (0) + [14C]O2[18O]-2 9.210e-021 6.452e-021 -20.036 -20.190 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 1.792e-016 + O[18O] 1.789e-016 1.792e-016 -15.747 -15.747 0.001 (0) + [18O]2 1.784e-019 1.787e-019 -18.748 -18.748 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.18 -126.04 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.16 -20.67 -1.50 [14C][18O]2 + [14C]H4(g) -133.48 -136.34 -2.86 [14C]H4 + [14C]O2(g) -13.80 -15.27 -1.47 [14C]O2 + [14C]O[18O](g) -16.18 -17.97 -1.79 [14C]O[18O] + [18O]2(g) -16.46 -18.75 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.33 -12.17 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.48 -6.77 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.26 -4.07 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.16 -9.47 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.22 -124.08 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.37 -39.52 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.46 -13.35 -2.89 O2 + O[18O](g) -13.16 -16.05 -2.89 O[18O] + + +Reaction step 9. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 9 4.5000e-003 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.06e-003 + Calcite 2.02e-003 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.24e-005 3.03e-006 6.05e-003 + CaCO[18O]2(s) 2.55e-008 6.21e-009 1.24e-005 + CaC[18O]3(s) 1.75e-011 4.25e-012 8.50e-009 + Ca[13C]O3(s) 2.24e-005 5.47e-006 1.09e-002 + Ca[13C]O2[18O](s) 1.38e-007 3.37e-008 6.72e-005 + Ca[13C]O[18O]2(s) 2.84e-010 6.91e-011 1.38e-007 + Ca[13C][18O]3(s) 1.94e-013 4.73e-014 9.44e-011 + Ca[14C]O3(s) 1.05e-015 2.01e-016 5.09e-013 + Ca[14C]O2[18O](s) 6.45e-018 1.24e-018 3.14e-015 + Ca[14C]O[18O]2(s) 1.32e-020 2.54e-021 6.44e-018 + Ca[14C][18O]3(s) 9.05e-024 1.74e-024 4.40e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-003 -4.995 permil + R(13C) 1.10622e-002 -10.553 permil + R(14C) 5.14484e-013 43.753 pmc + R(18O) H2O(l) 1.99518e-003 -4.9965 permil + R(18O) OH- 1.92121e-003 -41.884 permil + R(18O) H3O+ 2.04132e-003 18.011 permil + R(18O) O2(aq) 1.99518e-003 -4.9965 permil + R(13C) CO2(aq) 1.09830e-002 -17.634 permil + R(14C) CO2(aq) 5.07141e-013 43.128 pmc + R(18O) CO2(aq) 2.07915e-003 36.877 permil + R(18O) HCO3- 1.99518e-003 -4.9965 permil + R(13C) HCO3- 1.10786e-002 -9.0879 permil + R(14C) HCO3- 5.16004e-013 43.882 pmc + R(18O) CO3-2 1.99518e-003 -4.9965 permil + R(13C) CO3-2 1.10627e-002 -10.51 permil + R(14C) CO3-2 5.14524e-013 43.756 pmc + R(18O) Calcite 2.05262e-003 23.65 permil + R(13C) Calcite 1.11005e-002 -7.1253 permil + R(14C) Calcite 5.18050e-013 44.056 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2375e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6167e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.461e-005 6.442e-005 + [14C] 3.005e-015 2.996e-015 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.152 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.790e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.731 -123.730 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.963e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.100e-006 1.009e-006 -5.958 -5.996 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.041e-008 6.051e-008 -7.219 -7.218 0.001 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 7.413e-040 + H2 3.706e-040 3.712e-040 -39.431 -39.430 0.001 (0) +O(0) 6.039e-014 + O2 3.007e-014 3.012e-014 -13.522 -13.521 0.001 (0) + O[18O] 1.200e-016 1.202e-016 -15.921 -15.920 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.690 -125.690 0.001 (0) +[13C](4) 6.461e-005 + H[13C]O3- 5.211e-005 4.768e-005 -4.283 -4.322 -0.039 (0) + [13C]O2 1.094e-005 1.096e-005 -4.961 -4.960 0.001 (0) + CaH[13C]O3+ 1.100e-006 1.009e-006 -5.958 -5.996 -0.037 (0) + H[13C]O[18O]O- 1.040e-007 9.512e-008 -6.983 -7.022 -0.039 (0) + H[13C]O2[18O]- 1.040e-007 9.512e-008 -6.983 -7.022 -0.039 (0) + H[13C][18O]O2- 1.040e-007 9.512e-008 -6.983 -7.022 -0.039 (0) + Ca[13C]O3 6.041e-008 6.051e-008 -7.219 -7.218 0.001 (0) + [13C]O[18O] 4.548e-008 4.556e-008 -7.342 -7.341 0.001 (0) + [13C]O3-2 3.099e-008 2.171e-008 -7.509 -7.663 -0.155 (0) + CaH[13C]O2[18O]+ 2.196e-009 2.014e-009 -8.658 -8.696 -0.037 (0) + CaH[13C]O[18O]O+ 2.196e-009 2.014e-009 -8.658 -8.696 -0.037 (0) + CaH[13C][18O]O2+ 2.196e-009 2.014e-009 -8.658 -8.696 -0.037 (0) + Ca[13C]O2[18O] 3.616e-010 3.622e-010 -9.442 -9.441 0.001 (0) + H[13C][18O]O[18O]- 2.074e-010 1.898e-010 -9.683 -9.722 -0.039 (0) + H[13C][18O]2O- 2.074e-010 1.898e-010 -9.683 -9.722 -0.039 (0) + H[13C]O[18O]2- 2.074e-010 1.898e-010 -9.683 -9.722 -0.039 (0) + [13C]O2[18O]-2 1.855e-010 1.300e-010 -9.732 -9.886 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.026 -136.025 0.001 (0) +[14C](4) 3.005e-015 + H[14C]O3- 2.427e-015 2.221e-015 -14.615 -14.654 -0.039 (0) + [14C]O2 5.051e-016 5.059e-016 -15.297 -15.296 0.001 (0) + CaH[14C]O3+ 5.126e-017 4.702e-017 -16.290 -16.328 -0.037 (0) + H[14C][18O]O2- 4.843e-018 4.430e-018 -17.315 -17.354 -0.039 (0) + H[14C]O[18O]O- 4.843e-018 4.430e-018 -17.315 -17.354 -0.039 (0) + H[14C]O2[18O]- 4.843e-018 4.430e-018 -17.315 -17.354 -0.039 (0) + Ca[14C]O3 2.810e-018 2.814e-018 -17.551 -17.551 0.001 (0) + [14C]O[18O] 2.100e-018 2.104e-018 -17.678 -17.677 0.001 (0) + [14C]O3-2 1.441e-018 1.010e-018 -17.841 -17.996 -0.155 (0) + CaH[14C]O2[18O]+ 1.023e-019 9.381e-020 -18.990 -19.028 -0.037 (0) + CaH[14C][18O]O2+ 1.023e-019 9.381e-020 -18.990 -19.028 -0.037 (0) + CaH[14C]O[18O]O+ 1.023e-019 9.381e-020 -18.990 -19.028 -0.037 (0) + Ca[14C]O2[18O] 1.682e-020 1.685e-020 -19.774 -19.774 0.001 (0) + H[14C][18O]2O- 9.662e-021 8.840e-021 -20.015 -20.054 -0.039 (0) + H[14C][18O]O[18O]- 9.662e-021 8.840e-021 -20.015 -20.054 -0.039 (0) + H[14C]O[18O]2- 9.662e-021 8.840e-021 -20.015 -20.054 -0.039 (0) + [14C]O2[18O]-2 8.628e-021 6.044e-021 -20.064 -20.219 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 1.202e-016 + O[18O] 1.200e-016 1.202e-016 -15.921 -15.920 0.001 (0) + [18O]2 1.197e-019 1.199e-019 -18.922 -18.921 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.83 -125.69 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.19 -20.70 -1.50 [14C][18O]2 + [14C]H4(g) -133.17 -136.03 -2.86 [14C]H4 + [14C]O2(g) -13.83 -15.30 -1.47 [14C]O2 + [14C]O[18O](g) -16.21 -18.00 -1.79 [14C]O[18O] + [18O]2(g) -16.63 -18.92 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.36 -12.20 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.50 -6.80 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.29 -4.10 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.19 -9.50 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.87 -123.73 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.28 -39.43 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.63 -13.52 -2.89 O2 + O[18O](g) -13.33 -16.22 -2.89 O[18O] + + +Reaction step 10. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 10 5.0000e-003 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.56e-003 + Calcite 2.51e-003 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.55e-005 3.03e-006 6.05e-003 + CaCO[18O]2(s) 3.18e-008 6.21e-009 1.24e-005 + CaC[18O]3(s) 2.17e-011 4.25e-012 8.50e-009 + Ca[13C]O3(s) 2.79e-005 5.47e-006 1.09e-002 + Ca[13C]O2[18O](s) 1.72e-007 3.37e-008 6.72e-005 + Ca[13C]O[18O]2(s) 3.53e-010 6.92e-011 1.38e-007 + Ca[13C][18O]3(s) 2.41e-013 4.73e-014 9.44e-011 + Ca[14C]O3(s) 1.22e-015 1.77e-016 4.79e-013 + Ca[14C]O2[18O](s) 7.54e-018 1.09e-018 2.95e-015 + Ca[14C]O[18O]2(s) 1.55e-020 2.24e-021 6.05e-018 + Ca[14C][18O]3(s) 1.06e-023 1.53e-024 4.14e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-003 -4.9948 permil + R(13C) 1.10683e-002 -10.009 permil + R(14C) 4.83875e-013 41.15 pmc + R(18O) H2O(l) 1.99518e-003 -4.9963 permil + R(18O) OH- 1.92122e-003 -41.883 permil + R(18O) H3O+ 2.04132e-003 18.011 permil + R(18O) O2(aq) 1.99518e-003 -4.9963 permil + R(13C) CO2(aq) 1.09891e-002 -17.094 permil + R(14C) CO2(aq) 4.76969e-013 40.562 pmc + R(18O) CO2(aq) 2.07915e-003 36.877 permil + R(18O) HCO3- 1.99518e-003 -4.9963 permil + R(13C) HCO3- 1.10847e-002 -8.5432 permil + R(14C) HCO3- 4.85304e-013 41.271 pmc + R(18O) CO3-2 1.99518e-003 -4.9963 permil + R(13C) CO3-2 1.10688e-002 -9.966 permil + R(14C) CO3-2 4.83913e-013 41.153 pmc + R(18O) Calcite 2.05262e-003 23.65 permil + R(13C) Calcite 1.11066e-002 -6.5794 permil + R(14C) Calcite 4.87229e-013 41.435 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.27e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6913e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.464e-005 6.445e-005 + [14C] 2.826e-015 2.818e-015 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.188 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.783e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.016 -124.015 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.963e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.101e-006 1.010e-006 -5.958 -5.996 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.045e-008 6.055e-008 -7.219 -7.218 0.001 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 6.292e-040 + H2 3.146e-040 3.151e-040 -39.502 -39.502 0.001 (0) +O(0) 8.383e-014 + O2 4.175e-014 4.182e-014 -13.379 -13.379 0.001 (0) + O[18O] 1.666e-016 1.669e-016 -15.778 -15.778 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.975 -125.974 0.001 (0) +[13C](4) 6.464e-005 + H[13C]O3- 5.214e-005 4.770e-005 -4.283 -4.321 -0.039 (0) + [13C]O2 1.094e-005 1.096e-005 -4.961 -4.960 0.001 (0) + CaH[13C]O3+ 1.101e-006 1.010e-006 -5.958 -5.996 -0.037 (0) + H[13C]O2[18O]- 1.040e-007 9.517e-008 -6.983 -7.021 -0.039 (0) + H[13C][18O]O2- 1.040e-007 9.517e-008 -6.983 -7.021 -0.039 (0) + H[13C]O[18O]O- 1.040e-007 9.517e-008 -6.983 -7.021 -0.039 (0) + Ca[13C]O3 6.045e-008 6.055e-008 -7.219 -7.218 0.001 (0) + [13C]O[18O] 4.551e-008 4.558e-008 -7.342 -7.341 0.001 (0) + [13C]O3-2 3.101e-008 2.172e-008 -7.509 -7.663 -0.155 (0) + CaH[13C]O[18O]O+ 2.197e-009 2.015e-009 -8.658 -8.696 -0.037 (0) + CaH[13C][18O]O2+ 2.197e-009 2.015e-009 -8.658 -8.696 -0.037 (0) + CaH[13C]O2[18O]+ 2.197e-009 2.015e-009 -8.658 -8.696 -0.037 (0) + Ca[13C]O2[18O] 3.618e-010 3.624e-010 -9.442 -9.441 0.001 (0) + H[13C][18O]O[18O]- 2.076e-010 1.899e-010 -9.683 -9.721 -0.039 (0) + H[13C][18O]2O- 2.076e-010 1.899e-010 -9.683 -9.721 -0.039 (0) + H[13C]O[18O]2- 2.076e-010 1.899e-010 -9.683 -9.721 -0.039 (0) + [13C]O2[18O]-2 1.856e-010 1.300e-010 -9.731 -9.886 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.337 -136.337 0.001 (0) +[14C](4) 2.826e-015 + H[14C]O3- 2.283e-015 2.088e-015 -14.642 -14.680 -0.039 (0) + [14C]O2 4.750e-016 4.758e-016 -15.323 -15.323 0.001 (0) + CaH[14C]O3+ 4.821e-017 4.422e-017 -16.317 -16.354 -0.037 (0) + H[14C][18O]O2- 4.555e-018 4.167e-018 -17.342 -17.380 -0.039 (0) + H[14C]O[18O]O- 4.555e-018 4.167e-018 -17.342 -17.380 -0.039 (0) + H[14C]O2[18O]- 4.555e-018 4.167e-018 -17.342 -17.380 -0.039 (0) + Ca[14C]O3 2.643e-018 2.647e-018 -17.578 -17.577 0.001 (0) + [14C]O[18O] 1.975e-018 1.978e-018 -17.704 -17.704 0.001 (0) + [14C]O3-2 1.356e-018 9.497e-019 -17.868 -18.022 -0.155 (0) + CaH[14C]O2[18O]+ 9.618e-020 8.823e-020 -19.017 -19.054 -0.037 (0) + CaH[14C][18O]O2+ 9.618e-020 8.823e-020 -19.017 -19.054 -0.037 (0) + CaH[14C]O[18O]O+ 9.618e-020 8.823e-020 -19.017 -19.054 -0.037 (0) + Ca[14C]O2[18O] 1.582e-020 1.584e-020 -19.801 -19.800 0.001 (0) + H[14C][18O]O[18O]- 9.087e-021 8.314e-021 -20.042 -20.080 -0.039 (0) + H[14C]O[18O]2- 9.087e-021 8.314e-021 -20.042 -20.080 -0.039 (0) + H[14C][18O]2O- 9.087e-021 8.314e-021 -20.042 -20.080 -0.039 (0) + [14C]O2[18O]-2 8.114e-021 5.684e-021 -20.091 -20.245 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 1.669e-016 + O[18O] 1.666e-016 1.669e-016 -15.778 -15.778 0.001 (0) + [18O]2 1.662e-019 1.665e-019 -18.779 -18.779 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.11 -125.97 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.22 -20.72 -1.50 [14C][18O]2 + [14C]H4(g) -133.48 -136.34 -2.86 [14C]H4 + [14C]O2(g) -13.85 -15.32 -1.47 [14C]O2 + [14C]O[18O](g) -16.24 -18.02 -1.79 [14C]O[18O] + [18O]2(g) -16.49 -18.78 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.38 -12.23 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.53 -6.83 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.32 -4.13 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.22 -9.53 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.16 -124.02 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.35 -39.50 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.49 -13.38 -2.89 O2 + O[18O](g) -13.19 -16.08 -2.89 O[18O] + + +Reaction step 11. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 11 5.5000e-003 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.06e-003 + Calcite 3.00e-003 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.85e-005 3.03e-006 6.05e-003 + CaCO[18O]2(s) 3.80e-008 6.21e-009 1.24e-005 + CaC[18O]3(s) 2.60e-011 4.25e-012 8.50e-009 + Ca[13C]O3(s) 3.34e-005 5.47e-006 1.09e-002 + Ca[13C]O2[18O](s) 2.06e-007 3.37e-008 6.73e-005 + Ca[13C]O[18O]2(s) 4.22e-010 6.92e-011 1.38e-007 + Ca[13C][18O]3(s) 2.89e-013 4.73e-014 9.45e-011 + Ca[14C]O3(s) 1.38e-015 1.57e-016 4.52e-013 + Ca[14C]O2[18O](s) 8.51e-018 9.68e-019 2.78e-015 + Ca[14C]O[18O]2(s) 1.75e-020 1.99e-021 5.71e-018 + Ca[14C][18O]3(s) 1.19e-023 1.36e-024 3.91e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-003 -4.9947 permil + R(13C) 1.10737e-002 -9.5264 permil + R(14C) 4.56704e-013 38.839 pmc + R(18O) H2O(l) 1.99518e-003 -4.9962 permil + R(18O) OH- 1.92122e-003 -41.883 permil + R(18O) H3O+ 2.04132e-003 18.012 permil + R(18O) O2(aq) 1.99518e-003 -4.9962 permil + R(13C) CO2(aq) 1.09944e-002 -16.615 permil + R(14C) CO2(aq) 4.50186e-013 38.285 pmc + R(18O) CO2(aq) 2.07915e-003 36.878 permil + R(18O) HCO3- 1.99518e-003 -4.9962 permil + R(13C) HCO3- 1.10901e-002 -8.0594 permil + R(14C) HCO3- 4.58053e-013 38.954 pmc + R(18O) CO3-2 1.99518e-003 -4.9962 permil + R(13C) CO3-2 1.10742e-002 -9.4829 permil + R(14C) CO3-2 4.56739e-013 38.842 pmc + R(18O) Calcite 2.05262e-003 23.65 permil + R(13C) Calcite 1.11121e-002 -6.0947 permil + R(14C) Calcite 4.59869e-013 39.108 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2505e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7165e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.467e-005 6.448e-005 + [14C] 2.667e-015 2.660e-015 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.192 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.785e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.047 -124.047 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.963e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.102e-006 1.011e-006 -5.958 -5.995 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.048e-008 6.058e-008 -7.218 -7.218 0.001 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 6.179e-040 + H2 3.089e-040 3.094e-040 -39.510 -39.509 0.001 (0) +O(0) 8.692e-014 + O2 4.329e-014 4.336e-014 -13.364 -13.363 0.001 (0) + O[18O] 1.727e-016 1.730e-016 -15.763 -15.762 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.006 -126.006 0.001 (0) +[13C](4) 6.467e-005 + H[13C]O3- 5.217e-005 4.773e-005 -4.283 -4.321 -0.039 (0) + [13C]O2 1.095e-005 1.097e-005 -4.961 -4.960 0.001 (0) + CaH[13C]O3+ 1.102e-006 1.011e-006 -5.958 -5.995 -0.037 (0) + H[13C][18O]O2- 1.041e-007 9.522e-008 -6.983 -7.021 -0.039 (0) + H[13C]O[18O]O- 1.041e-007 9.522e-008 -6.983 -7.021 -0.039 (0) + H[13C]O2[18O]- 1.041e-007 9.522e-008 -6.983 -7.021 -0.039 (0) + Ca[13C]O3 6.048e-008 6.058e-008 -7.218 -7.218 0.001 (0) + [13C]O[18O] 4.553e-008 4.560e-008 -7.342 -7.341 0.001 (0) + [13C]O3-2 3.102e-008 2.173e-008 -7.508 -7.663 -0.155 (0) + CaH[13C][18O]O2+ 2.198e-009 2.016e-009 -8.658 -8.695 -0.037 (0) + CaH[13C]O2[18O]+ 2.198e-009 2.016e-009 -8.658 -8.695 -0.037 (0) + CaH[13C]O[18O]O+ 2.198e-009 2.016e-009 -8.658 -8.695 -0.037 (0) + Ca[13C]O2[18O] 3.620e-010 3.626e-010 -9.441 -9.441 0.001 (0) + H[13C][18O]O[18O]- 2.077e-010 1.900e-010 -9.683 -9.721 -0.039 (0) + H[13C][18O]2O- 2.077e-010 1.900e-010 -9.683 -9.721 -0.039 (0) + H[13C]O[18O]2- 2.077e-010 1.900e-010 -9.683 -9.721 -0.039 (0) + [13C]O2[18O]-2 1.857e-010 1.301e-010 -9.731 -9.886 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.394 -136.393 0.001 (0) +[14C](4) 2.667e-015 + H[14C]O3- 2.155e-015 1.971e-015 -14.667 -14.705 -0.039 (0) + [14C]O2 4.483e-016 4.491e-016 -15.348 -15.348 0.001 (0) + CaH[14C]O3+ 4.550e-017 4.174e-017 -16.342 -16.379 -0.037 (0) + H[14C][18O]O2- 4.299e-018 3.933e-018 -17.367 -17.405 -0.039 (0) + H[14C]O[18O]O- 4.299e-018 3.933e-018 -17.367 -17.405 -0.039 (0) + H[14C]O2[18O]- 4.299e-018 3.933e-018 -17.367 -17.405 -0.039 (0) + Ca[14C]O3 2.494e-018 2.498e-018 -17.603 -17.602 0.001 (0) + [14C]O[18O] 1.864e-018 1.867e-018 -17.729 -17.729 0.001 (0) + [14C]O3-2 1.280e-018 8.964e-019 -17.893 -18.048 -0.155 (0) + CaH[14C]O2[18O]+ 9.078e-020 8.327e-020 -19.042 -19.079 -0.037 (0) + CaH[14C][18O]O2+ 9.078e-020 8.327e-020 -19.042 -19.079 -0.037 (0) + CaH[14C]O[18O]O+ 9.078e-020 8.327e-020 -19.042 -19.079 -0.037 (0) + Ca[14C]O2[18O] 1.493e-020 1.495e-020 -19.826 -19.825 0.001 (0) + H[14C]O[18O]2- 8.577e-021 7.847e-021 -20.067 -20.105 -0.039 (0) + H[14C][18O]2O- 8.577e-021 7.847e-021 -20.067 -20.105 -0.039 (0) + H[14C][18O]O[18O]- 8.577e-021 7.847e-021 -20.067 -20.105 -0.039 (0) + [14C]O2[18O]-2 7.659e-021 5.365e-021 -20.116 -20.270 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 1.731e-016 + O[18O] 1.727e-016 1.730e-016 -15.763 -15.762 0.001 (0) + [18O]2 1.723e-019 1.726e-019 -18.764 -18.763 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.15 -126.01 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.24 -20.75 -1.50 [14C][18O]2 + [14C]H4(g) -133.53 -136.39 -2.86 [14C]H4 + [14C]O2(g) -13.88 -15.35 -1.47 [14C]O2 + [14C]O[18O](g) -16.26 -18.05 -1.79 [14C]O[18O] + [18O]2(g) -16.47 -18.76 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.41 -12.25 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.56 -6.85 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.34 -4.15 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.24 -9.55 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.19 -124.05 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.36 -39.51 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.47 -13.36 -2.89 O2 + O[18O](g) -13.17 -16.06 -2.89 O[18O] + + +Reaction step 12. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 12 6.0000e-003 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.56e-003 + Calcite 3.50e-003 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.15e-005 3.03e-006 6.05e-003 + CaCO[18O]2(s) 4.42e-008 6.21e-009 1.24e-005 + CaC[18O]3(s) 3.02e-011 4.25e-012 8.50e-009 + Ca[13C]O3(s) 3.89e-005 5.48e-006 1.09e-002 + Ca[13C]O2[18O](s) 2.39e-007 3.37e-008 6.73e-005 + Ca[13C]O[18O]2(s) 4.91e-010 6.92e-011 1.38e-007 + Ca[13C][18O]3(s) 3.36e-013 4.74e-014 9.45e-011 + Ca[14C]O3(s) 1.52e-015 1.41e-016 4.28e-013 + Ca[14C]O2[18O](s) 9.37e-018 8.65e-019 2.64e-015 + Ca[14C]O[18O]2(s) 1.92e-020 1.78e-021 5.41e-018 + Ca[14C][18O]3(s) 1.32e-023 1.22e-024 3.70e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99518e-003 -4.9946 permil + R(13C) 1.10785e-002 -9.0946 permil + R(14C) 4.32422e-013 36.774 pmc + R(18O) H2O(l) 1.99518e-003 -4.9961 permil + R(18O) OH- 1.92122e-003 -41.883 permil + R(18O) H3O+ 2.04132e-003 18.012 permil + R(18O) O2(aq) 1.99518e-003 -4.9961 permil + R(13C) CO2(aq) 1.09992e-002 -16.186 permil + R(14C) CO2(aq) 4.26250e-013 36.249 pmc + R(18O) CO2(aq) 2.07915e-003 36.878 permil + R(18O) HCO3- 1.99518e-003 -4.9961 permil + R(13C) HCO3- 1.10949e-002 -7.627 permil + R(14C) HCO3- 4.33699e-013 36.883 pmc + R(18O) CO3-2 1.99518e-003 -4.9961 permil + R(13C) CO3-2 1.10790e-002 -9.0512 permil + R(14C) CO3-2 4.32455e-013 36.777 pmc + R(18O) Calcite 2.05262e-003 23.65 permil + R(13C) Calcite 1.11169e-002 -5.6615 permil + R(14C) Calcite 4.35419e-013 37.029 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2462e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.774e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6473e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.470e-005 6.451e-005 + [14C] 2.525e-015 2.518e-015 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.198 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.780e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.092 -124.091 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.102e-006 1.011e-006 -5.958 -5.995 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.050e-008 6.060e-008 -7.218 -7.218 0.001 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 6.022e-040 + H2 3.011e-040 3.016e-040 -39.521 -39.521 0.001 (0) +O(0) 9.151e-014 + O2 4.557e-014 4.565e-014 -13.341 -13.341 0.001 (0) + O[18O] 1.819e-016 1.822e-016 -15.740 -15.740 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.051 -126.050 0.001 (0) +[13C](4) 6.470e-005 + H[13C]O3- 5.219e-005 4.775e-005 -4.282 -4.321 -0.039 (0) + [13C]O2 1.095e-005 1.097e-005 -4.960 -4.960 0.001 (0) + CaH[13C]O3+ 1.102e-006 1.011e-006 -5.958 -5.995 -0.037 (0) + H[13C]O[18O]O- 1.041e-007 9.526e-008 -6.982 -7.021 -0.039 (0) + H[13C]O2[18O]- 1.041e-007 9.526e-008 -6.982 -7.021 -0.039 (0) + H[13C][18O]O2- 1.041e-007 9.526e-008 -6.982 -7.021 -0.039 (0) + Ca[13C]O3 6.050e-008 6.060e-008 -7.218 -7.218 0.001 (0) + [13C]O[18O] 4.555e-008 4.562e-008 -7.342 -7.341 0.001 (0) + [13C]O3-2 3.104e-008 2.174e-008 -7.508 -7.663 -0.155 (0) + CaH[13C]O2[18O]+ 2.199e-009 2.017e-009 -8.658 -8.695 -0.037 (0) + CaH[13C]O[18O]O+ 2.199e-009 2.017e-009 -8.658 -8.695 -0.037 (0) + CaH[13C][18O]O2+ 2.199e-009 2.017e-009 -8.658 -8.695 -0.037 (0) + Ca[13C]O2[18O] 3.621e-010 3.627e-010 -9.441 -9.440 0.001 (0) + H[13C][18O]O[18O]- 2.077e-010 1.901e-010 -9.682 -9.721 -0.039 (0) + H[13C][18O]2O- 2.077e-010 1.901e-010 -9.682 -9.721 -0.039 (0) + H[13C]O[18O]2- 2.077e-010 1.901e-010 -9.682 -9.721 -0.039 (0) + [13C]O2[18O]-2 1.858e-010 1.301e-010 -9.731 -9.886 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.462 -136.462 0.001 (0) +[14C](4) 2.525e-015 + H[14C]O3- 2.040e-015 1.866e-015 -14.690 -14.729 -0.039 (0) + [14C]O2 4.245e-016 4.252e-016 -15.372 -15.371 0.001 (0) + CaH[14C]O3+ 4.308e-017 3.952e-017 -16.366 -16.403 -0.037 (0) + H[14C][18O]O2- 4.070e-018 3.724e-018 -17.390 -17.429 -0.039 (0) + H[14C]O[18O]O- 4.070e-018 3.724e-018 -17.390 -17.429 -0.039 (0) + H[14C]O2[18O]- 4.070e-018 3.724e-018 -17.390 -17.429 -0.039 (0) + Ca[14C]O3 2.362e-018 2.365e-018 -17.627 -17.626 0.001 (0) + [14C]O[18O] 1.765e-018 1.768e-018 -17.753 -17.753 0.001 (0) + [14C]O3-2 1.211e-018 8.487e-019 -17.917 -18.071 -0.155 (0) + CaH[14C]O2[18O]+ 8.595e-020 7.885e-020 -19.066 -19.103 -0.037 (0) + CaH[14C][18O]O2+ 8.595e-020 7.885e-020 -19.066 -19.103 -0.037 (0) + CaH[14C]O[18O]O+ 8.595e-020 7.885e-020 -19.066 -19.103 -0.037 (0) + Ca[14C]O2[18O] 1.414e-020 1.416e-020 -19.850 -19.849 0.001 (0) + H[14C][18O]2O- 8.121e-021 7.430e-021 -20.090 -20.129 -0.039 (0) + H[14C][18O]O[18O]- 8.121e-021 7.430e-021 -20.090 -20.129 -0.039 (0) + H[14C]O[18O]2- 8.121e-021 7.430e-021 -20.090 -20.129 -0.039 (0) + [14C]O2[18O]-2 7.251e-021 5.080e-021 -20.140 -20.294 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 1.822e-016 + O[18O] 1.819e-016 1.822e-016 -15.740 -15.740 0.001 (0) + [18O]2 1.814e-019 1.817e-019 -18.741 -18.741 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.19 -126.05 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.27 -20.77 -1.50 [14C][18O]2 + [14C]H4(g) -133.60 -136.46 -2.86 [14C]H4 + [14C]O2(g) -13.90 -15.37 -1.47 [14C]O2 + [14C]O[18O](g) -16.28 -18.07 -1.79 [14C]O[18O] + [18O]2(g) -16.45 -18.74 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.43 -12.28 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.58 -6.88 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.37 -4.18 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.27 -9.58 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.23 -124.09 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.37 -39.52 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.45 -13.34 -2.89 O2 + O[18O](g) -13.15 -16.04 -2.89 O[18O] + + +Reaction step 13. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 13 6.5000e-003 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 4.06e-003 + Calcite 3.99e-003 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.46e-005 3.03e-006 6.05e-003 + CaCO[18O]2(s) 5.04e-008 6.21e-009 1.24e-005 + CaC[18O]3(s) 3.45e-011 4.25e-012 8.50e-009 + Ca[13C]O3(s) 4.43e-005 5.48e-006 1.09e-002 + Ca[13C]O2[18O](s) 2.73e-007 3.38e-008 6.73e-005 + Ca[13C]O[18O]2(s) 5.60e-010 6.93e-011 1.38e-007 + Ca[13C][18O]3(s) 3.83e-013 4.74e-014 9.45e-011 + Ca[14C]O3(s) 1.65e-015 1.26e-016 4.06e-013 + Ca[14C]O2[18O](s) 1.01e-017 7.78e-019 2.50e-015 + Ca[14C]O[18O]2(s) 2.08e-020 1.60e-021 5.14e-018 + Ca[14C][18O]3(s) 1.43e-023 1.09e-024 3.51e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9944 permil + R(13C) 1.10829e-002 -8.7063 permil + R(14C) 4.10592e-013 34.918 pmc + R(18O) H2O(l) 1.99518e-003 -4.9959 permil + R(18O) OH- 1.92122e-003 -41.883 permil + R(18O) H3O+ 2.04132e-003 18.012 permil + R(18O) O2(aq) 1.99518e-003 -4.9959 permil + R(13C) CO2(aq) 1.10035e-002 -15.801 permil + R(14C) CO2(aq) 4.04732e-013 34.419 pmc + R(18O) CO2(aq) 2.07915e-003 36.878 permil + R(18O) HCO3- 1.99518e-003 -4.9959 permil + R(13C) HCO3- 1.10993e-002 -7.2382 permil + R(14C) HCO3- 4.11805e-013 35.021 pmc + R(18O) CO3-2 1.99518e-003 -4.9959 permil + R(13C) CO3-2 1.10833e-002 -8.6629 permil + R(14C) CO3-2 4.10624e-013 34.92 pmc + R(18O) Calcite 2.05262e-003 23.65 permil + R(13C) Calcite 1.11213e-002 -5.2719 permil + R(14C) Calcite 4.13438e-013 35.16 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2595e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.4401e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7596e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.473e-005 6.454e-005 + [14C] 2.398e-015 2.391e-015 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.232 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.790e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.366 -124.366 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.102e-006 1.011e-006 -5.958 -5.995 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.053e-008 6.062e-008 -7.218 -7.217 0.001 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 5.142e-040 + H2 2.571e-040 2.575e-040 -39.590 -39.589 0.001 (0) +O(0) 1.255e-013 + O2 6.249e-014 6.259e-014 -13.204 -13.203 0.001 (0) + O[18O] 2.494e-016 2.498e-016 -15.603 -15.602 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.325 -126.324 0.001 (0) +[13C](4) 6.473e-005 + H[13C]O3- 5.221e-005 4.776e-005 -4.282 -4.321 -0.039 (0) + [13C]O2 1.096e-005 1.098e-005 -4.960 -4.960 0.001 (0) + CaH[13C]O3+ 1.102e-006 1.011e-006 -5.958 -5.995 -0.037 (0) + H[13C]O2[18O]- 1.042e-007 9.530e-008 -6.982 -7.021 -0.039 (0) + H[13C][18O]O2- 1.042e-007 9.530e-008 -6.982 -7.021 -0.039 (0) + H[13C]O[18O]O- 1.042e-007 9.530e-008 -6.982 -7.021 -0.039 (0) + Ca[13C]O3 6.053e-008 6.062e-008 -7.218 -7.217 0.001 (0) + [13C]O[18O] 4.557e-008 4.564e-008 -7.341 -7.341 0.001 (0) + [13C]O3-2 3.105e-008 2.175e-008 -7.508 -7.663 -0.155 (0) + CaH[13C]O[18O]O+ 2.200e-009 2.018e-009 -8.658 -8.695 -0.037 (0) + CaH[13C][18O]O2+ 2.200e-009 2.018e-009 -8.658 -8.695 -0.037 (0) + CaH[13C]O2[18O]+ 2.200e-009 2.018e-009 -8.658 -8.695 -0.037 (0) + Ca[13C]O2[18O] 3.623e-010 3.629e-010 -9.441 -9.440 0.001 (0) + H[13C][18O]O[18O]- 2.078e-010 1.901e-010 -9.682 -9.721 -0.039 (0) + H[13C][18O]2O- 2.078e-010 1.901e-010 -9.682 -9.721 -0.039 (0) + H[13C]O[18O]2- 2.078e-010 1.901e-010 -9.682 -9.721 -0.039 (0) + [13C]O2[18O]-2 1.858e-010 1.302e-010 -9.731 -9.885 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.759 -136.758 0.001 (0) +[14C](4) 2.398e-015 + H[14C]O3- 1.937e-015 1.772e-015 -14.713 -14.752 -0.039 (0) + [14C]O2 4.031e-016 4.037e-016 -15.395 -15.394 0.001 (0) + CaH[14C]O3+ 4.090e-017 3.752e-017 -16.388 -16.426 -0.037 (0) + H[14C][18O]O2- 3.865e-018 3.536e-018 -17.413 -17.452 -0.039 (0) + H[14C]O[18O]O- 3.865e-018 3.536e-018 -17.413 -17.452 -0.039 (0) + H[14C]O2[18O]- 3.865e-018 3.536e-018 -17.413 -17.452 -0.039 (0) + Ca[14C]O3 2.242e-018 2.246e-018 -17.649 -17.649 0.001 (0) + [14C]O[18O] 1.676e-018 1.679e-018 -17.776 -17.775 0.001 (0) + [14C]O3-2 1.150e-018 8.058e-019 -17.939 -18.094 -0.155 (0) + CaH[14C]O2[18O]+ 8.161e-020 7.486e-020 -19.088 -19.126 -0.037 (0) + CaH[14C][18O]O2+ 8.161e-020 7.486e-020 -19.088 -19.126 -0.037 (0) + CaH[14C]O[18O]O+ 8.161e-020 7.486e-020 -19.088 -19.126 -0.037 (0) + Ca[14C]O2[18O] 1.342e-020 1.344e-020 -19.872 -19.871 0.001 (0) + H[14C][18O]O[18O]- 7.711e-021 7.054e-021 -20.113 -20.152 -0.039 (0) + H[14C]O[18O]2- 7.711e-021 7.054e-021 -20.113 -20.152 -0.039 (0) + H[14C][18O]2O- 7.711e-021 7.054e-021 -20.113 -20.152 -0.039 (0) + [14C]O2[18O]-2 6.885e-021 4.823e-021 -20.162 -20.317 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 2.499e-016 + O[18O] 2.494e-016 2.498e-016 -15.603 -15.602 0.001 (0) + [18O]2 2.488e-019 2.492e-019 -18.604 -18.604 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.46 -126.32 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.29 -20.79 -1.50 [14C][18O]2 + [14C]H4(g) -133.90 -136.76 -2.86 [14C]H4 + [14C]O2(g) -13.93 -15.39 -1.47 [14C]O2 + [14C]O[18O](g) -16.31 -18.09 -1.79 [14C]O[18O] + [18O]2(g) -16.31 -18.60 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.23 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.83 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.45 -12.30 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.60 -6.90 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.39 -4.20 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.29 -9.60 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.51 -124.37 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.44 -39.59 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.31 -13.20 -2.89 O2 + O[18O](g) -13.01 -15.90 -2.89 O[18O] + + +Reaction step 14. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 14 7.0000e-003 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 4.56e-003 + Calcite 4.48e-003 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.76e-005 3.03e-006 6.05e-003 + CaCO[18O]2(s) 5.66e-008 6.21e-009 1.24e-005 + CaC[18O]3(s) 3.87e-011 4.25e-012 8.50e-009 + Ca[13C]O3(s) 4.98e-005 5.48e-006 1.09e-002 + Ca[13C]O2[18O](s) 3.07e-007 3.38e-008 6.73e-005 + Ca[13C]O[18O]2(s) 6.30e-010 6.93e-011 1.38e-007 + Ca[13C][18O]3(s) 4.31e-013 4.74e-014 9.46e-011 + Ca[14C]O3(s) 1.76e-015 1.14e-016 3.87e-013 + Ca[14C]O2[18O](s) 1.09e-017 7.03e-019 2.38e-015 + Ca[14C]O[18O]2(s) 2.23e-020 1.44e-021 4.89e-018 + Ca[14C][18O]3(s) 1.52e-023 9.88e-025 3.35e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9943 permil + R(13C) 1.10868e-002 -8.3553 permil + R(14C) 3.90860e-013 33.24 pmc + R(18O) H2O(l) 1.99518e-003 -4.9958 permil + R(18O) OH- 1.92122e-003 -41.883 permil + R(18O) H3O+ 2.04132e-003 18.012 permil + R(18O) O2(aq) 1.99518e-003 -4.9958 permil + R(13C) CO2(aq) 1.10074e-002 -15.452 permil + R(14C) CO2(aq) 3.85281e-013 32.765 pmc + R(18O) CO2(aq) 2.07915e-003 36.878 permil + R(18O) HCO3- 1.99518e-003 -4.9958 permil + R(13C) HCO3- 1.11032e-002 -6.8866 permil + R(14C) HCO3- 3.92014e-013 33.338 pmc + R(18O) CO3-2 1.99518e-003 -4.9958 permil + R(13C) CO3-2 1.10873e-002 -8.3119 permil + R(14C) CO3-2 3.90890e-013 33.242 pmc + R(18O) Calcite 2.05262e-003 23.65 permil + R(13C) Calcite 1.11252e-002 -4.9196 permil + R(14C) Calcite 3.93569e-013 33.47 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2895e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -6.7724e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6314e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.475e-005 6.456e-005 + [14C] 2.283e-015 2.276e-015 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.225 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.784e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.312 -124.311 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.103e-006 1.012e-006 -5.957 -5.995 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.055e-008 6.065e-008 -7.218 -7.217 0.001 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 5.307e-040 + H2 2.653e-040 2.658e-040 -39.576 -39.575 0.001 (0) +O(0) 1.178e-013 + O2 5.868e-014 5.878e-014 -13.231 -13.231 0.001 (0) + O[18O] 2.342e-016 2.346e-016 -15.630 -15.630 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.270 -126.269 0.001 (0) +[13C](4) 6.475e-005 + H[13C]O3- 5.223e-005 4.778e-005 -4.282 -4.321 -0.039 (0) + [13C]O2 1.096e-005 1.098e-005 -4.960 -4.959 0.001 (0) + CaH[13C]O3+ 1.103e-006 1.012e-006 -5.957 -5.995 -0.037 (0) + H[13C][18O]O2- 1.042e-007 9.533e-008 -6.982 -7.021 -0.039 (0) + H[13C]O[18O]O- 1.042e-007 9.533e-008 -6.982 -7.021 -0.039 (0) + H[13C]O2[18O]- 1.042e-007 9.533e-008 -6.982 -7.021 -0.039 (0) + Ca[13C]O3 6.055e-008 6.065e-008 -7.218 -7.217 0.001 (0) + [13C]O[18O] 4.558e-008 4.566e-008 -7.341 -7.340 0.001 (0) + [13C]O3-2 3.106e-008 2.176e-008 -7.508 -7.662 -0.155 (0) + CaH[13C][18O]O2+ 2.200e-009 2.019e-009 -8.657 -8.695 -0.037 (0) + CaH[13C]O2[18O]+ 2.200e-009 2.019e-009 -8.657 -8.695 -0.037 (0) + CaH[13C]O[18O]O+ 2.200e-009 2.019e-009 -8.657 -8.695 -0.037 (0) + Ca[13C]O2[18O] 3.624e-010 3.630e-010 -9.441 -9.440 0.001 (0) + H[13C][18O]O[18O]- 2.079e-010 1.902e-010 -9.682 -9.721 -0.039 (0) + H[13C][18O]2O- 2.079e-010 1.902e-010 -9.682 -9.721 -0.039 (0) + H[13C]O[18O]2- 2.079e-010 1.902e-010 -9.682 -9.721 -0.039 (0) + [13C]O2[18O]-2 1.859e-010 1.302e-010 -9.731 -9.885 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.726 -136.725 0.001 (0) +[14C](4) 2.283e-015 + H[14C]O3- 1.844e-015 1.687e-015 -14.734 -14.773 -0.039 (0) + [14C]O2 3.837e-016 3.843e-016 -15.416 -15.415 0.001 (0) + CaH[14C]O3+ 3.894e-017 3.572e-017 -16.410 -16.447 -0.037 (0) + H[14C][18O]O2- 3.679e-018 3.366e-018 -17.434 -17.473 -0.039 (0) + H[14C]O[18O]O- 3.679e-018 3.366e-018 -17.434 -17.473 -0.039 (0) + H[14C]O2[18O]- 3.679e-018 3.366e-018 -17.434 -17.473 -0.039 (0) + Ca[14C]O3 2.135e-018 2.138e-018 -17.671 -17.670 0.001 (0) + [14C]O[18O] 1.595e-018 1.598e-018 -17.797 -17.796 0.001 (0) + [14C]O3-2 1.095e-018 7.671e-019 -17.961 -18.115 -0.155 (0) + CaH[14C]O2[18O]+ 7.769e-020 7.127e-020 -19.110 -19.147 -0.037 (0) + CaH[14C][18O]O2+ 7.769e-020 7.127e-020 -19.110 -19.147 -0.037 (0) + CaH[14C]O[18O]O+ 7.769e-020 7.127e-020 -19.110 -19.147 -0.037 (0) + Ca[14C]O2[18O] 1.278e-020 1.280e-020 -19.894 -19.893 0.001 (0) + H[14C]O[18O]2- 7.340e-021 6.715e-021 -20.134 -20.173 -0.039 (0) + H[14C][18O]2O- 7.340e-021 6.715e-021 -20.134 -20.173 -0.039 (0) + H[14C][18O]O[18O]- 7.340e-021 6.715e-021 -20.134 -20.173 -0.039 (0) + [14C]O2[18O]-2 6.554e-021 4.592e-021 -20.183 -20.338 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 2.346e-016 + O[18O] 2.342e-016 2.346e-016 -15.630 -15.630 0.001 (0) + [18O]2 2.336e-019 2.340e-019 -18.632 -18.631 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.41 -126.27 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.31 -20.82 -1.50 [14C][18O]2 + [14C]H4(g) -133.87 -136.73 -2.86 [14C]H4 + [14C]O2(g) -13.95 -15.42 -1.47 [14C]O2 + [14C]O[18O](g) -16.33 -18.12 -1.79 [14C]O[18O] + [18O]2(g) -16.34 -18.63 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.48 -12.32 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.62 -6.92 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.41 -4.22 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.31 -9.62 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.45 -124.31 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.43 -39.58 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.34 -13.23 -2.89 O2 + O[18O](g) -13.04 -15.93 -2.89 O[18O] + + +Reaction step 15. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 15 7.5000e-003 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.06e-003 + Calcite 4.97e-003 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.06e-005 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.28e-008 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.30e-011 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.53e-005 5.49e-006 1.09e-002 + Ca[13C]O2[18O](s) 3.41e-007 3.38e-008 6.74e-005 + Ca[13C]O[18O]2(s) 6.99e-010 6.93e-011 1.38e-007 + Ca[13C][18O]3(s) 4.78e-013 4.74e-014 9.46e-011 + Ca[14C]O3(s) 1.87e-015 1.04e-016 3.69e-013 + Ca[14C]O2[18O](s) 1.15e-017 6.39e-019 2.27e-015 + Ca[14C]O[18O]2(s) 2.36e-020 1.31e-021 4.67e-018 + Ca[14C][18O]3(s) 1.61e-023 8.97e-025 3.19e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9941 permil + R(13C) 1.10904e-002 -8.0364 permil + R(14C) 3.72937e-013 31.715 pmc + R(18O) H2O(l) 1.99518e-003 -4.9957 permil + R(18O) OH- 1.92122e-003 -41.883 permil + R(18O) H3O+ 2.04132e-003 18.012 permil + R(18O) O2(aq) 1.99518e-003 -4.9957 permil + R(13C) CO2(aq) 1.10110e-002 -15.135 permil + R(14C) CO2(aq) 3.67615e-013 31.263 pmc + R(18O) CO2(aq) 2.07915e-003 36.878 permil + R(18O) HCO3- 1.99518e-003 -4.9957 permil + R(13C) HCO3- 1.11068e-002 -6.5673 permil + R(14C) HCO3- 3.74039e-013 31.809 pmc + R(18O) CO3-2 1.99518e-003 -4.9957 permil + R(13C) CO3-2 1.10908e-002 -7.993 permil + R(14C) CO3-2 3.72966e-013 31.718 pmc + R(18O) Calcite 2.05262e-003 23.651 permil + R(13C) Calcite 1.11288e-002 -4.5996 permil + R(14C) Calcite 3.75522e-013 31.935 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2761e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.4401e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6998e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.477e-005 6.458e-005 + [14C] 2.178e-015 2.172e-015 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.183 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.800e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.976 -123.975 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.103e-006 1.012e-006 -5.957 -5.995 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.057e-008 6.067e-008 -7.218 -7.217 0.001 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 6.438e-040 + H2 3.219e-040 3.224e-040 -39.492 -39.492 0.001 (0) +O(0) 8.006e-014 + O2 3.987e-014 3.994e-014 -13.399 -13.399 0.001 (0) + O[18O] 1.591e-016 1.594e-016 -15.798 -15.798 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.934 -125.934 0.001 (0) +[13C](4) 6.477e-005 + H[13C]O3- 5.224e-005 4.780e-005 -4.282 -4.321 -0.039 (0) + [13C]O2 1.097e-005 1.098e-005 -4.960 -4.959 0.001 (0) + CaH[13C]O3+ 1.103e-006 1.012e-006 -5.957 -5.995 -0.037 (0) + H[13C]O[18O]O- 1.042e-007 9.536e-008 -6.982 -7.021 -0.039 (0) + H[13C]O2[18O]- 1.042e-007 9.536e-008 -6.982 -7.021 -0.039 (0) + H[13C][18O]O2- 1.042e-007 9.536e-008 -6.982 -7.021 -0.039 (0) + Ca[13C]O3 6.057e-008 6.067e-008 -7.218 -7.217 0.001 (0) + [13C]O[18O] 4.560e-008 4.567e-008 -7.341 -7.340 0.001 (0) + [13C]O3-2 3.107e-008 2.177e-008 -7.508 -7.662 -0.155 (0) + CaH[13C]O2[18O]+ 2.201e-009 2.019e-009 -8.657 -8.695 -0.037 (0) + CaH[13C]O[18O]O+ 2.201e-009 2.019e-009 -8.657 -8.695 -0.037 (0) + CaH[13C][18O]O2+ 2.201e-009 2.019e-009 -8.657 -8.695 -0.037 (0) + Ca[13C]O2[18O] 3.625e-010 3.631e-010 -9.441 -9.440 0.001 (0) + H[13C][18O]O[18O]- 2.080e-010 1.903e-010 -9.682 -9.721 -0.039 (0) + H[13C][18O]2O- 2.080e-010 1.903e-010 -9.682 -9.721 -0.039 (0) + H[13C]O[18O]2- 2.080e-010 1.903e-010 -9.682 -9.721 -0.039 (0) + [13C]O2[18O]-2 1.860e-010 1.303e-010 -9.731 -9.885 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.411 -136.410 0.001 (0) +[14C](4) 2.178e-015 + H[14C]O3- 1.759e-015 1.610e-015 -14.755 -14.793 -0.039 (0) + [14C]O2 3.661e-016 3.667e-016 -15.436 -15.436 0.001 (0) + CaH[14C]O3+ 3.715e-017 3.408e-017 -16.430 -16.467 -0.037 (0) + H[14C][18O]O2- 3.510e-018 3.211e-018 -17.455 -17.493 -0.039 (0) + H[14C]O[18O]O- 3.510e-018 3.211e-018 -17.455 -17.493 -0.039 (0) + H[14C]O2[18O]- 3.510e-018 3.211e-018 -17.455 -17.493 -0.039 (0) + Ca[14C]O3 2.037e-018 2.040e-018 -17.691 -17.690 0.001 (0) + [14C]O[18O] 1.522e-018 1.525e-018 -17.817 -17.817 0.001 (0) + [14C]O3-2 1.045e-018 7.319e-019 -17.981 -18.136 -0.155 (0) + CaH[14C]O2[18O]+ 7.413e-020 6.800e-020 -19.130 -19.168 -0.037 (0) + CaH[14C][18O]O2+ 7.413e-020 6.800e-020 -19.130 -19.168 -0.037 (0) + CaH[14C]O[18O]O+ 7.413e-020 6.800e-020 -19.130 -19.168 -0.037 (0) + Ca[14C]O2[18O] 1.219e-020 1.221e-020 -19.914 -19.913 0.001 (0) + H[14C][18O]2O- 7.004e-021 6.407e-021 -20.155 -20.193 -0.039 (0) + H[14C][18O]O[18O]- 7.004e-021 6.407e-021 -20.155 -20.193 -0.039 (0) + H[14C]O[18O]2- 7.004e-021 6.407e-021 -20.155 -20.193 -0.039 (0) + [14C]O2[18O]-2 6.254e-021 4.381e-021 -20.204 -20.358 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 1.594e-016 + O[18O] 1.591e-016 1.594e-016 -15.798 -15.798 0.001 (0) + [18O]2 1.587e-019 1.590e-019 -18.799 -18.799 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.07 -125.93 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.33 -20.84 -1.50 [14C][18O]2 + [14C]H4(g) -133.55 -136.41 -2.86 [14C]H4 + [14C]O2(g) -13.97 -15.44 -1.47 [14C]O2 + [14C]O[18O](g) -16.35 -18.14 -1.79 [14C]O[18O] + [18O]2(g) -16.51 -18.80 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.50 -12.34 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.64 -6.94 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.43 -4.24 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.33 -9.64 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.12 -123.98 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.34 -39.49 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.51 -13.40 -2.89 O2 + O[18O](g) -13.21 -16.10 -2.89 O[18O] + + +Reaction step 16. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 16 8.0000e-003 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 5.56e-003 + Calcite 5.46e-003 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.36e-005 3.03e-006 6.05e-003 + CaCO[18O]2(s) 6.90e-008 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.72e-011 4.25e-012 8.50e-009 + Ca[13C]O3(s) 6.08e-005 5.49e-006 1.09e-002 + Ca[13C]O2[18O](s) 3.74e-007 3.38e-008 6.74e-005 + Ca[13C]O[18O]2(s) 7.68e-010 6.94e-011 1.38e-007 + Ca[13C][18O]3(s) 5.26e-013 4.75e-014 9.46e-011 + Ca[14C]O3(s) 1.96e-015 9.46e-017 3.53e-013 + Ca[14C]O2[18O](s) 1.21e-017 5.83e-019 2.17e-015 + Ca[14C]O[18O]2(s) 2.48e-020 1.20e-021 4.46e-018 + Ca[14C][18O]3(s) 1.70e-023 8.18e-025 3.05e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.994 permil + R(13C) 1.10936e-002 -7.7455 permil + R(14C) 3.56587e-013 30.325 pmc + R(18O) H2O(l) 1.99518e-003 -4.9955 permil + R(18O) OH- 1.92122e-003 -41.883 permil + R(18O) H3O+ 2.04132e-003 18.012 permil + R(18O) O2(aq) 1.99518e-003 -4.9955 permil + R(13C) CO2(aq) 1.10142e-002 -14.847 permil + R(14C) CO2(aq) 3.51497e-013 29.892 pmc + R(18O) CO2(aq) 2.07915e-003 36.878 permil + R(18O) HCO3- 1.99518e-003 -4.9955 permil + R(13C) HCO3- 1.11100e-002 -6.2759 permil + R(14C) HCO3- 3.57640e-013 30.414 pmc + R(18O) CO3-2 1.99518e-003 -4.9955 permil + R(13C) CO3-2 1.10941e-002 -7.702 permil + R(14C) CO3-2 3.56614e-013 30.327 pmc + R(18O) Calcite 2.05262e-003 23.651 permil + R(13C) Calcite 1.11320e-002 -4.3077 permil + R(14C) Calcite 3.59058e-013 30.535 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2491e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 1.1102e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6652e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.479e-005 6.460e-005 + [14C] 2.083e-015 2.076e-015 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.227 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.815e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.327 -124.326 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.104e-006 1.012e-006 -5.957 -5.995 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.058e-008 6.068e-008 -7.218 -7.217 0.001 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 5.260e-040 + H2 2.630e-040 2.634e-040 -39.580 -39.579 0.001 (0) +O(0) 1.199e-013 + O2 5.974e-014 5.983e-014 -13.224 -13.223 0.001 (0) + O[18O] 2.384e-016 2.388e-016 -15.623 -15.622 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.285 -126.285 0.001 (0) +[13C](4) 6.479e-005 + H[13C]O3- 5.226e-005 4.781e-005 -4.282 -4.320 -0.039 (0) + [13C]O2 1.097e-005 1.099e-005 -4.960 -4.959 0.001 (0) + CaH[13C]O3+ 1.104e-006 1.012e-006 -5.957 -5.995 -0.037 (0) + H[13C]O2[18O]- 1.043e-007 9.539e-008 -6.982 -7.020 -0.039 (0) + H[13C][18O]O2- 1.043e-007 9.539e-008 -6.982 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.043e-007 9.539e-008 -6.982 -7.020 -0.039 (0) + Ca[13C]O3 6.058e-008 6.068e-008 -7.218 -7.217 0.001 (0) + [13C]O[18O] 4.561e-008 4.569e-008 -7.341 -7.340 0.001 (0) + [13C]O3-2 3.108e-008 2.177e-008 -7.508 -7.662 -0.155 (0) + CaH[13C]O[18O]O+ 2.202e-009 2.020e-009 -8.657 -8.695 -0.037 (0) + CaH[13C][18O]O2+ 2.202e-009 2.020e-009 -8.657 -8.695 -0.037 (0) + CaH[13C]O2[18O]+ 2.202e-009 2.020e-009 -8.657 -8.695 -0.037 (0) + Ca[13C]O2[18O] 3.626e-010 3.632e-010 -9.441 -9.440 0.001 (0) + H[13C][18O]O[18O]- 2.080e-010 1.903e-010 -9.682 -9.721 -0.039 (0) + H[13C][18O]2O- 2.080e-010 1.903e-010 -9.682 -9.721 -0.039 (0) + H[13C]O[18O]2- 2.080e-010 1.903e-010 -9.682 -9.721 -0.039 (0) + [13C]O2[18O]-2 1.860e-010 1.303e-010 -9.730 -9.885 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.781 -136.781 0.001 (0) +[14C](4) 2.083e-015 + H[14C]O3- 1.682e-015 1.539e-015 -14.774 -14.813 -0.039 (0) + [14C]O2 3.500e-016 3.506e-016 -15.456 -15.455 0.001 (0) + CaH[14C]O3+ 3.552e-017 3.259e-017 -16.449 -16.487 -0.037 (0) + H[14C][18O]O2- 3.356e-018 3.071e-018 -17.474 -17.513 -0.039 (0) + H[14C]O[18O]O- 3.356e-018 3.071e-018 -17.474 -17.513 -0.039 (0) + H[14C]O2[18O]- 3.356e-018 3.071e-018 -17.474 -17.513 -0.039 (0) + Ca[14C]O3 1.947e-018 1.951e-018 -17.711 -17.710 0.001 (0) + [14C]O[18O] 1.456e-018 1.458e-018 -17.837 -17.836 0.001 (0) + [14C]O3-2 9.990e-019 6.998e-019 -18.000 -18.155 -0.155 (0) + CaH[14C]O2[18O]+ 7.088e-020 6.502e-020 -19.150 -19.187 -0.037 (0) + CaH[14C][18O]O2+ 7.088e-020 6.502e-020 -19.150 -19.187 -0.037 (0) + CaH[14C]O[18O]O+ 7.088e-020 6.502e-020 -19.150 -19.187 -0.037 (0) + Ca[14C]O2[18O] 1.166e-020 1.168e-020 -19.933 -19.933 0.001 (0) + H[14C][18O]O[18O]- 6.697e-021 6.127e-021 -20.174 -20.213 -0.039 (0) + H[14C]O[18O]2- 6.697e-021 6.127e-021 -20.174 -20.213 -0.039 (0) + H[14C][18O]2O- 6.697e-021 6.127e-021 -20.174 -20.213 -0.039 (0) + [14C]O2[18O]-2 5.980e-021 4.189e-021 -20.223 -20.378 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 2.388e-016 + O[18O] 2.384e-016 2.388e-016 -15.623 -15.622 0.001 (0) + [18O]2 2.378e-019 2.382e-019 -18.624 -18.623 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.42 -126.28 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.35 -20.86 -1.50 [14C][18O]2 + [14C]H4(g) -133.92 -136.78 -2.86 [14C]H4 + [14C]O2(g) -13.99 -15.46 -1.47 [14C]O2 + [14C]O[18O](g) -16.37 -18.16 -1.79 [14C]O[18O] + [18O]2(g) -16.33 -18.62 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.52 -12.36 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.66 -6.96 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.45 -4.26 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.35 -9.66 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.47 -124.33 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.43 -39.58 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.33 -13.22 -2.89 O2 + O[18O](g) -13.03 -15.92 -2.89 O[18O] + + +Reaction step 17. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 17 8.5000e-003 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 6.06e-003 + Calcite 5.95e-003 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.67e-005 3.03e-006 6.05e-003 + CaCO[18O]2(s) 7.52e-008 6.21e-009 1.24e-005 + CaC[18O]3(s) 5.15e-011 4.25e-012 8.50e-009 + Ca[13C]O3(s) 6.63e-005 5.49e-006 1.09e-002 + Ca[13C]O2[18O](s) 4.08e-007 3.38e-008 6.74e-005 + Ca[13C]O[18O]2(s) 8.38e-010 6.94e-011 1.38e-007 + Ca[13C][18O]3(s) 5.73e-013 4.75e-014 9.47e-011 + Ca[14C]O3(s) 2.05e-015 8.67e-017 3.38e-013 + Ca[14C]O2[18O](s) 1.26e-017 5.34e-019 2.08e-015 + Ca[14C]O[18O]2(s) 2.59e-020 1.10e-021 4.27e-018 + Ca[14C][18O]3(s) 1.77e-023 7.50e-025 2.92e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9939 permil + R(13C) 1.10966e-002 -7.4789 permil + R(14C) 3.41609e-013 29.051 pmc + R(18O) H2O(l) 1.99518e-003 -4.9954 permil + R(18O) OH- 1.92122e-003 -41.883 permil + R(18O) H3O+ 2.04132e-003 18.012 permil + R(18O) O2(aq) 1.99518e-003 -4.9954 permil + R(13C) CO2(aq) 1.10172e-002 -14.582 permil + R(14C) CO2(aq) 3.36734e-013 28.637 pmc + R(18O) CO2(aq) 2.07915e-003 36.878 permil + R(18O) HCO3- 1.99518e-003 -4.9954 permil + R(13C) HCO3- 1.11130e-002 -6.0089 permil + R(14C) HCO3- 3.42618e-013 29.137 pmc + R(18O) CO3-2 1.99518e-003 -4.9954 permil + R(13C) CO3-2 1.10971e-002 -7.4354 permil + R(14C) CO3-2 3.41636e-013 29.053 pmc + R(18O) Calcite 2.05262e-003 23.651 permil + R(13C) Calcite 1.11350e-002 -4.0402 permil + R(14C) Calcite 3.43977e-013 29.253 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2423e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -8.8818e-013 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7072e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.481e-005 6.462e-005 + [14C] 1.995e-015 1.989e-015 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.230 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.822e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.354 -124.353 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.959e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.104e-006 1.013e-006 -5.957 -5.995 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.060e-008 6.070e-008 -7.218 -7.217 0.001 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 5.180e-040 + H2 2.590e-040 2.594e-040 -39.587 -39.586 0.001 (0) +O(0) 1.237e-013 + O2 6.158e-014 6.168e-014 -13.211 -13.210 0.001 (0) + O[18O] 2.457e-016 2.461e-016 -15.610 -15.609 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.312 -126.311 0.001 (0) +[13C](4) 6.481e-005 + H[13C]O3- 5.227e-005 4.782e-005 -4.282 -4.320 -0.039 (0) + [13C]O2 1.097e-005 1.099e-005 -4.960 -4.959 0.001 (0) + CaH[13C]O3+ 1.104e-006 1.013e-006 -5.957 -5.995 -0.037 (0) + H[13C][18O]O2- 1.043e-007 9.541e-008 -6.982 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.043e-007 9.541e-008 -6.982 -7.020 -0.039 (0) + H[13C]O2[18O]- 1.043e-007 9.541e-008 -6.982 -7.020 -0.039 (0) + Ca[13C]O3 6.060e-008 6.070e-008 -7.218 -7.217 0.001 (0) + [13C]O[18O] 4.562e-008 4.570e-008 -7.341 -7.340 0.001 (0) + [13C]O3-2 3.109e-008 2.178e-008 -7.507 -7.662 -0.155 (0) + CaH[13C][18O]O2+ 2.202e-009 2.020e-009 -8.657 -8.695 -0.037 (0) + CaH[13C]O2[18O]+ 2.202e-009 2.020e-009 -8.657 -8.695 -0.037 (0) + CaH[13C]O[18O]O+ 2.202e-009 2.020e-009 -8.657 -8.695 -0.037 (0) + Ca[13C]O2[18O] 3.627e-010 3.633e-010 -9.440 -9.440 0.001 (0) + H[13C][18O]O[18O]- 2.081e-010 1.904e-010 -9.682 -9.720 -0.039 (0) + H[13C][18O]2O- 2.081e-010 1.904e-010 -9.682 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.081e-010 1.904e-010 -9.682 -9.720 -0.039 (0) + [13C]O2[18O]-2 1.861e-010 1.304e-010 -9.730 -9.885 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.826 -136.826 0.001 (0) +[14C](4) 1.995e-015 + H[14C]O3- 1.612e-015 1.474e-015 -14.793 -14.831 -0.039 (0) + [14C]O2 3.353e-016 3.359e-016 -15.475 -15.474 0.001 (0) + CaH[14C]O3+ 3.403e-017 3.122e-017 -16.468 -16.506 -0.037 (0) + H[14C][18O]O2- 3.215e-018 2.942e-018 -17.493 -17.531 -0.039 (0) + H[14C]O[18O]O- 3.215e-018 2.942e-018 -17.493 -17.531 -0.039 (0) + H[14C]O2[18O]- 3.215e-018 2.942e-018 -17.493 -17.531 -0.039 (0) + Ca[14C]O3 1.866e-018 1.869e-018 -17.729 -17.728 0.001 (0) + [14C]O[18O] 1.394e-018 1.397e-018 -17.856 -17.855 0.001 (0) + [14C]O3-2 9.570e-019 6.704e-019 -18.019 -18.174 -0.155 (0) + CaH[14C]O2[18O]+ 6.790e-020 6.229e-020 -19.168 -19.206 -0.037 (0) + CaH[14C][18O]O2+ 6.790e-020 6.229e-020 -19.168 -19.206 -0.037 (0) + CaH[14C]O[18O]O+ 6.790e-020 6.229e-020 -19.168 -19.206 -0.037 (0) + Ca[14C]O2[18O] 1.117e-020 1.119e-020 -19.952 -19.951 0.001 (0) + H[14C]O[18O]2- 6.415e-021 5.869e-021 -20.193 -20.231 -0.039 (0) + H[14C][18O]2O- 6.415e-021 5.869e-021 -20.193 -20.231 -0.039 (0) + H[14C][18O]O[18O]- 6.415e-021 5.869e-021 -20.193 -20.231 -0.039 (0) + [14C]O2[18O]-2 5.728e-021 4.013e-021 -20.242 -20.397 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 2.462e-016 + O[18O] 2.457e-016 2.461e-016 -15.610 -15.609 0.001 (0) + [18O]2 2.451e-019 2.455e-019 -18.611 -18.610 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.45 -126.31 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.37 -20.87 -1.50 [14C][18O]2 + [14C]H4(g) -133.97 -136.83 -2.86 [14C]H4 + [14C]O2(g) -14.01 -15.47 -1.47 [14C]O2 + [14C]O[18O](g) -16.39 -18.17 -1.79 [14C]O[18O] + [18O]2(g) -16.32 -18.61 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.53 -12.38 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.68 -6.98 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.47 -4.28 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.37 -9.68 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.49 -124.35 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.44 -39.59 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.32 -13.21 -2.89 O2 + O[18O](g) -13.02 -15.91 -2.89 O[18O] + + +Reaction step 18. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 18 9.0000e-003 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 6.56e-003 + Calcite 6.44e-003 4.91e-004 9.83e-001 + CaCO2[18O](s) 3.97e-005 3.03e-006 6.05e-003 + CaCO[18O]2(s) 8.15e-008 6.21e-009 1.24e-005 + CaC[18O]3(s) 5.57e-011 4.25e-012 8.50e-009 + Ca[13C]O3(s) 7.18e-005 5.49e-006 1.09e-002 + Ca[13C]O2[18O](s) 4.42e-007 3.38e-008 6.74e-005 + Ca[13C]O[18O]2(s) 9.07e-010 6.94e-011 1.38e-007 + Ca[13C][18O]3(s) 6.21e-013 4.75e-014 9.47e-011 + Ca[14C]O3(s) 2.13e-015 7.97e-017 3.24e-013 + Ca[14C]O2[18O](s) 1.31e-017 4.91e-019 2.00e-015 + Ca[14C]O[18O]2(s) 2.69e-020 1.01e-021 4.10e-018 + Ca[14C][18O]3(s) 1.84e-023 6.89e-025 2.81e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9937 permil + R(13C) 1.10993e-002 -7.2338 permil + R(14C) 3.27839e-013 27.88 pmc + R(18O) H2O(l) 1.99518e-003 -4.9952 permil + R(18O) OH- 1.92122e-003 -41.882 permil + R(18O) H3O+ 2.04132e-003 18.013 permil + R(18O) O2(aq) 1.99518e-003 -4.9952 permil + R(13C) CO2(aq) 1.10199e-002 -14.339 permil + R(14C) CO2(aq) 3.23160e-013 27.482 pmc + R(18O) CO2(aq) 2.07915e-003 36.879 permil + R(18O) HCO3- 1.99518e-003 -4.9952 permil + R(13C) HCO3- 1.11158e-002 -5.7634 permil + R(14C) HCO3- 3.28808e-013 27.963 pmc + R(18O) CO3-2 1.99518e-003 -4.9952 permil + R(13C) CO3-2 1.10998e-002 -7.1903 permil + R(14C) CO3-2 3.27865e-013 27.882 pmc + R(18O) Calcite 2.05262e-003 23.651 permil + R(13C) Calcite 1.11378e-002 -3.7942 permil + R(14C) Calcite 3.30111e-013 28.073 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2586e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -8.8818e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6039e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.482e-005 6.463e-005 + [14C] 1.915e-015 1.909e-015 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.241 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.839e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.438 -124.437 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.104e-006 1.013e-006 -5.957 -5.994 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.061e-008 6.071e-008 -7.217 -7.217 0.001 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 4.935e-040 + H2 2.467e-040 2.472e-040 -39.608 -39.607 0.001 (0) +O(0) 1.363e-013 + O2 6.786e-014 6.797e-014 -13.168 -13.168 0.001 (0) + O[18O] 2.708e-016 2.712e-016 -15.567 -15.567 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.396 -126.395 0.001 (0) +[13C](4) 6.482e-005 + H[13C]O3- 5.229e-005 4.783e-005 -4.282 -4.320 -0.039 (0) + [13C]O2 1.097e-005 1.099e-005 -4.960 -4.959 0.001 (0) + CaH[13C]O3+ 1.104e-006 1.013e-006 -5.957 -5.994 -0.037 (0) + H[13C]O[18O]O- 1.043e-007 9.544e-008 -6.982 -7.020 -0.039 (0) + H[13C]O2[18O]- 1.043e-007 9.544e-008 -6.982 -7.020 -0.039 (0) + H[13C][18O]O2- 1.043e-007 9.544e-008 -6.982 -7.020 -0.039 (0) + Ca[13C]O3 6.061e-008 6.071e-008 -7.217 -7.217 0.001 (0) + [13C]O[18O] 4.563e-008 4.571e-008 -7.341 -7.340 0.001 (0) + [13C]O3-2 3.109e-008 2.178e-008 -7.507 -7.662 -0.155 (0) + CaH[13C]O2[18O]+ 2.203e-009 2.021e-009 -8.657 -8.694 -0.037 (0) + CaH[13C]O[18O]O+ 2.203e-009 2.021e-009 -8.657 -8.694 -0.037 (0) + CaH[13C][18O]O2+ 2.203e-009 2.021e-009 -8.657 -8.694 -0.037 (0) + Ca[13C]O2[18O] 3.628e-010 3.634e-010 -9.440 -9.440 0.001 (0) + H[13C][18O]O[18O]- 2.081e-010 1.904e-010 -9.682 -9.720 -0.039 (0) + H[13C][18O]2O- 2.081e-010 1.904e-010 -9.682 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.081e-010 1.904e-010 -9.682 -9.720 -0.039 (0) + [13C]O2[18O]-2 1.861e-010 1.304e-010 -9.730 -9.885 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.929 -136.928 0.001 (0) +[14C](4) 1.915e-015 + H[14C]O3- 1.547e-015 1.415e-015 -14.811 -14.849 -0.039 (0) + [14C]O2 3.218e-016 3.223e-016 -15.492 -15.492 0.001 (0) + CaH[14C]O3+ 3.266e-017 2.996e-017 -16.486 -16.523 -0.037 (0) + H[14C][18O]O2- 3.086e-018 2.823e-018 -17.511 -17.549 -0.039 (0) + H[14C]O[18O]O- 3.086e-018 2.823e-018 -17.511 -17.549 -0.039 (0) + H[14C]O2[18O]- 3.086e-018 2.823e-018 -17.511 -17.549 -0.039 (0) + Ca[14C]O3 1.790e-018 1.793e-018 -17.747 -17.746 0.001 (0) + [14C]O[18O] 1.338e-018 1.340e-018 -17.873 -17.873 0.001 (0) + [14C]O3-2 9.185e-019 6.434e-019 -18.037 -18.192 -0.155 (0) + CaH[14C]O2[18O]+ 6.516e-020 5.977e-020 -19.186 -19.223 -0.037 (0) + CaH[14C][18O]O2+ 6.516e-020 5.977e-020 -19.186 -19.223 -0.037 (0) + CaH[14C]O[18O]O+ 6.516e-020 5.977e-020 -19.186 -19.223 -0.037 (0) + Ca[14C]O2[18O] 1.072e-020 1.073e-020 -19.970 -19.969 0.001 (0) + H[14C][18O]2O- 6.157e-021 5.633e-021 -20.211 -20.249 -0.039 (0) + H[14C][18O]O[18O]- 6.157e-021 5.633e-021 -20.211 -20.249 -0.039 (0) + H[14C]O[18O]2- 6.157e-021 5.633e-021 -20.211 -20.249 -0.039 (0) + [14C]O2[18O]-2 5.497e-021 3.851e-021 -20.260 -20.414 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 2.713e-016 + O[18O] 2.708e-016 2.712e-016 -15.567 -15.567 0.001 (0) + [18O]2 2.701e-019 2.706e-019 -18.568 -18.568 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.54 -126.40 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.39 -20.89 -1.50 [14C][18O]2 + [14C]H4(g) -134.07 -136.93 -2.86 [14C]H4 + [14C]O2(g) -14.02 -15.49 -1.47 [14C]O2 + [14C]O[18O](g) -16.40 -18.19 -1.79 [14C]O[18O] + [18O]2(g) -16.28 -18.57 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.55 -12.40 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.70 -7.00 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.49 -4.30 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.39 -9.70 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.58 -124.44 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.46 -39.61 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.28 -13.17 -2.89 O2 + O[18O](g) -12.98 -15.87 -2.89 O[18O] + + +Reaction step 19. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 19 9.5000e-003 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 7.06e-003 + Calcite 6.94e-003 4.91e-004 9.83e-001 + CaCO2[18O](s) 4.27e-005 3.03e-006 6.05e-003 + CaCO[18O]2(s) 8.77e-008 6.21e-009 1.24e-005 + CaC[18O]3(s) 6.00e-011 4.25e-012 8.50e-009 + Ca[13C]O3(s) 7.73e-005 5.49e-006 1.10e-002 + Ca[13C]O2[18O](s) 4.76e-007 3.38e-008 6.74e-005 + Ca[13C]O[18O]2(s) 9.77e-010 6.94e-011 1.38e-007 + Ca[13C][18O]3(s) 6.68e-013 4.75e-014 9.47e-011 + Ca[14C]O3(s) 2.20e-015 7.35e-017 3.12e-013 + Ca[14C]O2[18O](s) 1.36e-017 4.53e-019 1.92e-015 + Ca[14C]O[18O]2(s) 2.78e-020 9.29e-022 3.94e-018 + Ca[14C][18O]3(s) 1.90e-023 6.36e-025 2.70e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9936 permil + R(13C) 1.11019e-002 -7.0076 permil + R(14C) 3.15136e-013 26.8 pmc + R(18O) H2O(l) 1.99518e-003 -4.9951 permil + R(18O) OH- 1.92122e-003 -41.882 permil + R(18O) H3O+ 2.04132e-003 18.013 permil + R(18O) O2(aq) 1.99518e-003 -4.9951 permil + R(13C) CO2(aq) 1.10224e-002 -14.114 permil + R(14C) CO2(aq) 3.10639e-013 26.417 pmc + R(18O) CO2(aq) 2.07915e-003 36.879 permil + R(18O) HCO3- 1.99518e-003 -4.9951 permil + R(13C) HCO3- 1.11183e-002 -5.537 permil + R(14C) HCO3- 3.16067e-013 26.879 pmc + R(18O) CO3-2 1.99518e-003 -4.9951 permil + R(13C) CO3-2 1.11023e-002 -6.9641 permil + R(14C) CO3-2 3.15161e-013 26.802 pmc + R(18O) Calcite 2.05263e-003 23.651 permil + R(13C) Calcite 1.11403e-002 -3.5673 permil + R(14C) Calcite 3.17321e-013 26.986 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2337e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 0 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7356e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.484e-005 6.465e-005 + [14C] 1.840e-015 1.835e-015 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.254 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.835e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.542 -124.542 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.104e-006 1.013e-006 -5.957 -5.994 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.063e-008 6.073e-008 -7.217 -7.217 0.001 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 4.647e-040 + H2 2.323e-040 2.327e-040 -39.634 -39.633 0.001 (0) +O(0) 1.537e-013 + O2 7.653e-014 7.666e-014 -13.116 -13.115 0.001 (0) + O[18O] 3.054e-016 3.059e-016 -15.515 -15.514 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.500 -126.499 0.001 (0) +[13C](4) 6.484e-005 + H[13C]O3- 5.230e-005 4.785e-005 -4.282 -4.320 -0.039 (0) + [13C]O2 1.098e-005 1.099e-005 -4.960 -4.959 0.001 (0) + CaH[13C]O3+ 1.104e-006 1.013e-006 -5.957 -5.994 -0.037 (0) + H[13C]O2[18O]- 1.043e-007 9.546e-008 -6.982 -7.020 -0.039 (0) + H[13C][18O]O2- 1.043e-007 9.546e-008 -6.982 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.043e-007 9.546e-008 -6.982 -7.020 -0.039 (0) + Ca[13C]O3 6.063e-008 6.073e-008 -7.217 -7.217 0.001 (0) + [13C]O[18O] 4.564e-008 4.572e-008 -7.341 -7.340 0.001 (0) + [13C]O3-2 3.110e-008 2.179e-008 -7.507 -7.662 -0.155 (0) + CaH[13C]O[18O]O+ 2.203e-009 2.021e-009 -8.657 -8.694 -0.037 (0) + CaH[13C][18O]O2+ 2.203e-009 2.021e-009 -8.657 -8.694 -0.037 (0) + CaH[13C]O2[18O]+ 2.203e-009 2.021e-009 -8.657 -8.694 -0.037 (0) + Ca[13C]O2[18O] 3.629e-010 3.635e-010 -9.440 -9.440 0.001 (0) + H[13C][18O]O[18O]- 2.082e-010 1.905e-010 -9.682 -9.720 -0.039 (0) + H[13C][18O]2O- 2.082e-010 1.905e-010 -9.682 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.082e-010 1.905e-010 -9.682 -9.720 -0.039 (0) + [13C]O2[18O]-2 1.862e-010 1.304e-010 -9.730 -9.885 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.050 -137.049 0.001 (0) +[14C](4) 1.840e-015 + H[14C]O3- 1.487e-015 1.360e-015 -14.828 -14.866 -0.039 (0) + [14C]O2 3.093e-016 3.099e-016 -15.510 -15.509 0.001 (0) + CaH[14C]O3+ 3.139e-017 2.880e-017 -16.503 -16.541 -0.037 (0) + H[14C][18O]O2- 2.966e-018 2.714e-018 -17.528 -17.566 -0.039 (0) + H[14C]O[18O]O- 2.966e-018 2.714e-018 -17.528 -17.566 -0.039 (0) + H[14C]O2[18O]- 2.966e-018 2.714e-018 -17.528 -17.566 -0.039 (0) + Ca[14C]O3 1.721e-018 1.724e-018 -17.764 -17.763 0.001 (0) + [14C]O[18O] 1.286e-018 1.288e-018 -17.891 -17.890 0.001 (0) + [14C]O3-2 8.829e-019 6.185e-019 -18.054 -18.209 -0.155 (0) + CaH[14C]O2[18O]+ 6.264e-020 5.746e-020 -19.203 -19.241 -0.037 (0) + CaH[14C][18O]O2+ 6.264e-020 5.746e-020 -19.203 -19.241 -0.037 (0) + CaH[14C]O[18O]O+ 6.264e-020 5.746e-020 -19.203 -19.241 -0.037 (0) + Ca[14C]O2[18O] 1.030e-020 1.032e-020 -19.987 -19.986 0.001 (0) + H[14C][18O]O[18O]- 5.918e-021 5.414e-021 -20.228 -20.266 -0.039 (0) + H[14C]O[18O]2- 5.918e-021 5.414e-021 -20.228 -20.266 -0.039 (0) + H[14C][18O]2O- 5.918e-021 5.414e-021 -20.228 -20.266 -0.039 (0) + [14C]O2[18O]-2 5.284e-021 3.702e-021 -20.277 -20.432 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 3.060e-016 + O[18O] 3.054e-016 3.059e-016 -15.515 -15.514 0.001 (0) + [18O]2 3.047e-019 3.052e-019 -18.516 -18.515 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.64 -126.50 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.41 -20.91 -1.50 [14C][18O]2 + [14C]H4(g) -134.19 -137.05 -2.86 [14C]H4 + [14C]O2(g) -14.04 -15.51 -1.47 [14C]O2 + [14C]O[18O](g) -16.42 -18.21 -1.79 [14C]O[18O] + [18O]2(g) -16.23 -18.52 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.57 -12.41 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.72 -7.01 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.51 -4.31 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.40 -9.71 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.68 -124.54 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.48 -39.63 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.22 -13.12 -2.89 O2 + O[18O](g) -12.92 -15.82 -2.89 O[18O] + + +Reaction step 20. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 20 1.0000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 7.56e-003 + Calcite 7.43e-003 4.91e-004 9.83e-001 + CaCO2[18O](s) 4.57e-005 3.03e-006 6.05e-003 + CaCO[18O]2(s) 9.39e-008 6.21e-009 1.24e-005 + CaC[18O]3(s) 6.42e-011 4.25e-012 8.50e-009 + Ca[13C]O3(s) 8.28e-005 5.49e-006 1.10e-002 + Ca[13C]O2[18O](s) 5.10e-007 3.38e-008 6.74e-005 + Ca[13C]O[18O]2(s) 1.05e-009 6.94e-011 1.38e-007 + Ca[13C][18O]3(s) 7.16e-013 4.75e-014 9.47e-011 + Ca[14C]O3(s) 2.27e-015 6.80e-017 3.00e-013 + Ca[14C]O2[18O](s) 1.40e-017 4.19e-019 1.85e-015 + Ca[14C]O[18O]2(s) 2.87e-020 8.60e-022 3.80e-018 + Ca[14C][18O]3(s) 1.96e-023 5.88e-025 2.60e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9934 permil + R(13C) 1.11042e-002 -6.7983 permil + R(14C) 3.03381e-013 25.8 pmc + R(18O) H2O(l) 1.99518e-003 -4.995 permil + R(18O) OH- 1.92122e-003 -41.882 permil + R(18O) H3O+ 2.04132e-003 18.013 permil + R(18O) O2(aq) 1.99518e-003 -4.995 permil + R(13C) CO2(aq) 1.10247e-002 -13.906 permil + R(14C) CO2(aq) 2.99051e-013 25.432 pmc + R(18O) CO2(aq) 2.07915e-003 36.879 permil + R(18O) HCO3- 1.99518e-003 -4.995 permil + R(13C) HCO3- 1.11206e-002 -5.3273 permil + R(14C) HCO3- 3.04277e-013 25.876 pmc + R(18O) CO3-2 1.99518e-003 -4.995 permil + R(13C) CO3-2 1.11047e-002 -6.7548 permil + R(14C) CO3-2 3.03405e-013 25.802 pmc + R(18O) Calcite 2.05263e-003 23.651 permil + R(13C) Calcite 1.11427e-002 -3.3572 permil + R(14C) Calcite 3.05484e-013 25.979 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2654e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.7756e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7041e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.485e-005 6.466e-005 + [14C] 1.772e-015 1.767e-015 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.277 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.849e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.730 -124.729 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.105e-006 1.013e-006 -5.957 -5.994 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.064e-008 6.074e-008 -7.217 -7.217 0.001 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 4.171e-040 + H2 2.086e-040 2.089e-040 -39.681 -39.680 0.001 (0) +O(0) 1.907e-013 + O2 9.497e-014 9.513e-014 -13.022 -13.022 0.001 (0) + O[18O] 3.790e-016 3.796e-016 -15.421 -15.421 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.688 -126.687 0.001 (0) +[13C](4) 6.485e-005 + H[13C]O3- 5.231e-005 4.786e-005 -4.281 -4.320 -0.039 (0) + [13C]O2 1.098e-005 1.100e-005 -4.959 -4.959 0.001 (0) + CaH[13C]O3+ 1.105e-006 1.013e-006 -5.957 -5.994 -0.037 (0) + H[13C][18O]O2- 1.044e-007 9.548e-008 -6.981 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.044e-007 9.548e-008 -6.981 -7.020 -0.039 (0) + H[13C]O2[18O]- 1.044e-007 9.548e-008 -6.981 -7.020 -0.039 (0) + Ca[13C]O3 6.064e-008 6.074e-008 -7.217 -7.217 0.001 (0) + [13C]O[18O] 4.565e-008 4.573e-008 -7.341 -7.340 0.001 (0) + [13C]O3-2 3.111e-008 2.179e-008 -7.507 -7.662 -0.155 (0) + CaH[13C][18O]O2+ 2.204e-009 2.022e-009 -8.657 -8.694 -0.037 (0) + CaH[13C]O2[18O]+ 2.204e-009 2.022e-009 -8.657 -8.694 -0.037 (0) + CaH[13C]O[18O]O+ 2.204e-009 2.022e-009 -8.657 -8.694 -0.037 (0) + Ca[13C]O2[18O] 3.630e-010 3.636e-010 -9.440 -9.439 0.001 (0) + H[13C][18O]O[18O]- 2.082e-010 1.905e-010 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.082e-010 1.905e-010 -9.681 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.082e-010 1.905e-010 -9.681 -9.720 -0.039 (0) + [13C]O2[18O]-2 1.862e-010 1.304e-010 -9.730 -9.885 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.254 -137.253 0.001 (0) +[14C](4) 1.772e-015 + H[14C]O3- 1.431e-015 1.309e-015 -14.844 -14.883 -0.039 (0) + [14C]O2 2.978e-016 2.983e-016 -15.526 -15.525 0.001 (0) + CaH[14C]O3+ 3.022e-017 2.772e-017 -16.520 -16.557 -0.037 (0) + H[14C][18O]O2- 2.856e-018 2.612e-018 -17.544 -17.583 -0.039 (0) + H[14C]O[18O]O- 2.856e-018 2.612e-018 -17.544 -17.583 -0.039 (0) + H[14C]O2[18O]- 2.856e-018 2.612e-018 -17.544 -17.583 -0.039 (0) + Ca[14C]O3 1.657e-018 1.660e-018 -17.781 -17.780 0.001 (0) + [14C]O[18O] 1.238e-018 1.240e-018 -17.907 -17.906 0.001 (0) + [14C]O3-2 8.499e-019 5.954e-019 -18.071 -18.225 -0.155 (0) + CaH[14C]O2[18O]+ 6.030e-020 5.532e-020 -19.220 -19.257 -0.037 (0) + CaH[14C][18O]O2+ 6.030e-020 5.532e-020 -19.220 -19.257 -0.037 (0) + CaH[14C]O[18O]O+ 6.030e-020 5.532e-020 -19.220 -19.257 -0.037 (0) + Ca[14C]O2[18O] 9.917e-021 9.933e-021 -20.004 -20.003 0.001 (0) + H[14C]O[18O]2- 5.697e-021 5.212e-021 -20.244 -20.283 -0.039 (0) + H[14C][18O]2O- 5.697e-021 5.212e-021 -20.244 -20.283 -0.039 (0) + H[14C][18O]O[18O]- 5.697e-021 5.212e-021 -20.244 -20.283 -0.039 (0) + [14C]O2[18O]-2 5.087e-021 3.564e-021 -20.294 -20.448 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 3.797e-016 + O[18O] 3.790e-016 3.796e-016 -15.421 -15.421 0.001 (0) + [18O]2 3.781e-019 3.787e-019 -18.422 -18.422 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.83 -126.69 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.42 -20.93 -1.50 [14C][18O]2 + [14C]H4(g) -134.39 -137.25 -2.86 [14C]H4 + [14C]O2(g) -14.06 -15.53 -1.47 [14C]O2 + [14C]O[18O](g) -16.44 -18.23 -1.79 [14C]O[18O] + [18O]2(g) -16.13 -18.42 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.59 -12.43 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.73 -7.03 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.52 -4.33 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.42 -9.73 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.87 -124.73 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.53 -39.68 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.13 -13.02 -2.89 O2 + O[18O](g) -12.83 -15.72 -2.89 O[18O] + + +Reaction step 21. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 21 1.0500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 8.06e-003 + Calcite 7.92e-003 4.91e-004 9.83e-001 + CaCO2[18O](s) 4.88e-005 3.03e-006 6.05e-003 + CaCO[18O]2(s) 1.00e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 6.85e-011 4.25e-012 8.50e-009 + Ca[13C]O3(s) 8.82e-005 5.49e-006 1.10e-002 + Ca[13C]O2[18O](s) 5.43e-007 3.38e-008 6.75e-005 + Ca[13C]O[18O]2(s) 1.12e-009 6.94e-011 1.38e-007 + Ca[13C][18O]3(s) 7.63e-013 4.75e-014 9.47e-011 + Ca[14C]O3(s) 2.33e-015 6.31e-017 2.89e-013 + Ca[14C]O2[18O](s) 1.44e-017 3.89e-019 1.78e-015 + Ca[14C]O[18O]2(s) 2.95e-020 7.98e-022 3.66e-018 + Ca[14C][18O]3(s) 2.02e-023 5.46e-025 2.50e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9933 permil + R(13C) 1.11064e-002 -6.604 permil + R(14C) 2.92472e-013 24.872 pmc + R(18O) H2O(l) 1.99518e-003 -4.9948 permil + R(18O) OH- 1.92122e-003 -41.882 permil + R(18O) H3O+ 2.04132e-003 18.013 permil + R(18O) O2(aq) 1.99518e-003 -4.9948 permil + R(13C) CO2(aq) 1.10269e-002 -13.713 permil + R(14C) CO2(aq) 2.88297e-013 24.517 pmc + R(18O) CO2(aq) 2.07915e-003 36.879 permil + R(18O) HCO3- 1.99518e-003 -4.9948 permil + R(13C) HCO3- 1.11228e-002 -5.1328 permil + R(14C) HCO3- 2.93335e-013 24.946 pmc + R(18O) CO3-2 1.99518e-003 -4.9948 permil + R(13C) CO3-2 1.11069e-002 -6.5605 permil + R(14C) CO3-2 2.92494e-013 24.874 pmc + R(18O) Calcite 2.05263e-003 23.651 permil + R(13C) Calcite 1.11448e-002 -3.1623 permil + R(14C) Calcite 2.94499e-013 25.045 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2571e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.4417e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.72e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.486e-005 6.467e-005 + [14C] 1.708e-015 1.703e-015 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.266 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.842e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.638 -124.637 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.105e-006 1.013e-006 -5.957 -5.994 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.065e-008 6.075e-008 -7.217 -7.216 0.001 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 4.399e-040 + H2 2.200e-040 2.203e-040 -39.658 -39.657 0.001 (0) +O(0) 1.715e-013 + O2 8.539e-014 8.553e-014 -13.069 -13.068 0.001 (0) + O[18O] 3.408e-016 3.413e-016 -15.468 -15.467 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.595 -126.594 0.001 (0) +[13C](4) 6.486e-005 + H[13C]O3- 5.232e-005 4.786e-005 -4.281 -4.320 -0.039 (0) + [13C]O2 1.098e-005 1.100e-005 -4.959 -4.959 0.001 (0) + CaH[13C]O3+ 1.105e-006 1.013e-006 -5.957 -5.994 -0.037 (0) + H[13C]O[18O]O- 1.044e-007 9.550e-008 -6.981 -7.020 -0.039 (0) + H[13C]O2[18O]- 1.044e-007 9.550e-008 -6.981 -7.020 -0.039 (0) + H[13C][18O]O2- 1.044e-007 9.550e-008 -6.981 -7.020 -0.039 (0) + Ca[13C]O3 6.065e-008 6.075e-008 -7.217 -7.216 0.001 (0) + [13C]O[18O] 4.566e-008 4.574e-008 -7.340 -7.340 0.001 (0) + [13C]O3-2 3.111e-008 2.180e-008 -7.507 -7.662 -0.155 (0) + CaH[13C]O2[18O]+ 2.204e-009 2.022e-009 -8.657 -8.694 -0.037 (0) + CaH[13C]O[18O]O+ 2.204e-009 2.022e-009 -8.657 -8.694 -0.037 (0) + CaH[13C][18O]O2+ 2.204e-009 2.022e-009 -8.657 -8.694 -0.037 (0) + Ca[13C]O2[18O] 3.630e-010 3.636e-010 -9.440 -9.439 0.001 (0) + H[13C][18O]O[18O]- 2.083e-010 1.905e-010 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.083e-010 1.905e-010 -9.681 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.083e-010 1.905e-010 -9.681 -9.720 -0.039 (0) + [13C]O2[18O]-2 1.862e-010 1.305e-010 -9.730 -9.885 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.178 -137.177 0.001 (0) +[14C](4) 1.708e-015 + H[14C]O3- 1.380e-015 1.262e-015 -14.860 -14.899 -0.039 (0) + [14C]O2 2.871e-016 2.876e-016 -15.542 -15.541 0.001 (0) + CaH[14C]O3+ 2.914e-017 2.673e-017 -16.536 -16.573 -0.037 (0) + H[14C][18O]O2- 2.753e-018 2.519e-018 -17.560 -17.599 -0.039 (0) + H[14C]O[18O]O- 2.753e-018 2.519e-018 -17.560 -17.599 -0.039 (0) + H[14C]O2[18O]- 2.753e-018 2.519e-018 -17.560 -17.599 -0.039 (0) + Ca[14C]O3 1.597e-018 1.600e-018 -17.797 -17.796 0.001 (0) + [14C]O[18O] 1.194e-018 1.196e-018 -17.923 -17.922 0.001 (0) + [14C]O3-2 8.194e-019 5.740e-019 -18.087 -18.241 -0.155 (0) + CaH[14C]O2[18O]+ 5.813e-020 5.333e-020 -19.236 -19.273 -0.037 (0) + CaH[14C][18O]O2+ 5.813e-020 5.333e-020 -19.236 -19.273 -0.037 (0) + CaH[14C]O[18O]O+ 5.813e-020 5.333e-020 -19.236 -19.273 -0.037 (0) + Ca[14C]O2[18O] 9.560e-021 9.576e-021 -20.020 -20.019 0.001 (0) + H[14C][18O]2O- 5.492e-021 5.025e-021 -20.260 -20.299 -0.039 (0) + H[14C][18O]O[18O]- 5.492e-021 5.025e-021 -20.260 -20.299 -0.039 (0) + H[14C]O[18O]2- 5.492e-021 5.025e-021 -20.260 -20.299 -0.039 (0) + [14C]O2[18O]-2 4.904e-021 3.436e-021 -20.309 -20.464 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 3.414e-016 + O[18O] 3.408e-016 3.413e-016 -15.468 -15.467 0.001 (0) + [18O]2 3.399e-019 3.405e-019 -18.469 -18.468 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.73 -126.59 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.44 -20.94 -1.50 [14C][18O]2 + [14C]H4(g) -134.32 -137.18 -2.86 [14C]H4 + [14C]O2(g) -14.07 -15.54 -1.47 [14C]O2 + [14C]O[18O](g) -16.45 -18.24 -1.79 [14C]O[18O] + [18O]2(g) -16.18 -18.47 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.60 -12.45 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.75 -7.05 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.54 -4.35 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.44 -9.75 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.78 -124.64 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.51 -39.66 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.18 -13.07 -2.89 O2 + O[18O](g) -12.88 -15.77 -2.89 O[18O] + + +Reaction step 22. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 22 1.1000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 8.56e-003 + Calcite 8.41e-003 4.91e-004 9.83e-001 + CaCO2[18O](s) 5.18e-005 3.03e-006 6.05e-003 + CaCO[18O]2(s) 1.06e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 7.27e-011 4.25e-012 8.50e-009 + Ca[13C]O3(s) 9.37e-005 5.49e-006 1.10e-002 + Ca[13C]O2[18O](s) 5.77e-007 3.38e-008 6.75e-005 + Ca[13C]O[18O]2(s) 1.18e-009 6.94e-011 1.38e-007 + Ca[13C][18O]3(s) 8.11e-013 4.75e-014 9.48e-011 + Ca[14C]O3(s) 2.39e-015 5.88e-017 2.79e-013 + Ca[14C]O2[18O](s) 1.47e-017 3.62e-019 1.72e-015 + Ca[14C]O[18O]2(s) 3.02e-020 7.43e-022 3.53e-018 + Ca[14C][18O]3(s) 2.07e-023 5.08e-025 2.42e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9932 permil + R(13C) 1.11084e-002 -6.4232 permil + R(14C) 2.82319e-013 24.009 pmc + R(18O) H2O(l) 1.99518e-003 -4.9947 permil + R(18O) OH- 1.92122e-003 -41.882 permil + R(18O) H3O+ 2.04132e-003 18.013 permil + R(18O) O2(aq) 1.99518e-003 -4.9947 permil + R(13C) CO2(aq) 1.10289e-002 -13.534 permil + R(14C) CO2(aq) 2.78290e-013 23.666 pmc + R(18O) CO2(aq) 2.07915e-003 36.879 permil + R(18O) HCO3- 1.99518e-003 -4.9947 permil + R(13C) HCO3- 1.11248e-002 -4.9517 permil + R(14C) HCO3- 2.83153e-013 24.08 pmc + R(18O) CO3-2 1.99518e-003 -4.9947 permil + R(13C) CO3-2 1.11089e-002 -6.3797 permil + R(14C) CO3-2 2.82341e-013 24.011 pmc + R(18O) Calcite 2.05263e-003 23.652 permil + R(13C) Calcite 1.11469e-002 -2.9809 permil + R(14C) Calcite 2.84276e-013 24.175 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2738e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.4417e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.663e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.487e-005 6.468e-005 + [14C] 1.649e-015 1.644e-015 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.279 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.851e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.746 -124.746 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-005 9.112e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.105e-006 1.014e-006 -5.957 -5.994 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.066e-008 6.076e-008 -7.217 -7.216 0.001 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 4.132e-040 + H2 2.066e-040 2.069e-040 -39.685 -39.684 0.001 (0) +O(0) 1.944e-013 + O2 9.679e-014 9.695e-014 -13.014 -13.013 0.001 (0) + O[18O] 3.862e-016 3.869e-016 -15.413 -15.412 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.704 -126.703 0.001 (0) +[13C](4) 6.487e-005 + H[13C]O3- 5.233e-005 4.787e-005 -4.281 -4.320 -0.039 (0) + [13C]O2 1.098e-005 1.100e-005 -4.959 -4.959 0.001 (0) + CaH[13C]O3+ 1.105e-006 1.014e-006 -5.957 -5.994 -0.037 (0) + H[13C]O2[18O]- 1.044e-007 9.552e-008 -6.981 -7.020 -0.039 (0) + H[13C][18O]O2- 1.044e-007 9.552e-008 -6.981 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.044e-007 9.552e-008 -6.981 -7.020 -0.039 (0) + Ca[13C]O3 6.066e-008 6.076e-008 -7.217 -7.216 0.001 (0) + [13C]O[18O] 4.567e-008 4.575e-008 -7.340 -7.340 0.001 (0) + [13C]O3-2 3.112e-008 2.180e-008 -7.507 -7.662 -0.155 (0) + CaH[13C]O[18O]O+ 2.205e-009 2.022e-009 -8.657 -8.694 -0.037 (0) + CaH[13C][18O]O2+ 2.205e-009 2.022e-009 -8.657 -8.694 -0.037 (0) + CaH[13C]O2[18O]+ 2.205e-009 2.022e-009 -8.657 -8.694 -0.037 (0) + Ca[13C]O2[18O] 3.631e-010 3.637e-010 -9.440 -9.439 0.001 (0) + H[13C][18O]O[18O]- 2.083e-010 1.906e-010 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.083e-010 1.906e-010 -9.681 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.083e-010 1.906e-010 -9.681 -9.720 -0.039 (0) + [13C]O2[18O]-2 1.863e-010 1.305e-010 -9.730 -9.884 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.302 -137.301 0.001 (0) +[14C](4) 1.649e-015 + H[14C]O3- 1.332e-015 1.218e-015 -14.876 -14.914 -0.039 (0) + [14C]O2 2.771e-016 2.776e-016 -15.557 -15.557 0.001 (0) + CaH[14C]O3+ 2.812e-017 2.580e-017 -16.551 -16.588 -0.037 (0) + H[14C][18O]O2- 2.657e-018 2.431e-018 -17.576 -17.614 -0.039 (0) + H[14C]O[18O]O- 2.657e-018 2.431e-018 -17.576 -17.614 -0.039 (0) + H[14C]O2[18O]- 2.657e-018 2.431e-018 -17.576 -17.614 -0.039 (0) + Ca[14C]O3 1.542e-018 1.544e-018 -17.812 -17.811 0.001 (0) + [14C]O[18O] 1.152e-018 1.154e-018 -17.938 -17.938 0.001 (0) + [14C]O3-2 7.909e-019 5.541e-019 -18.102 -18.256 -0.155 (0) + CaH[14C]O2[18O]+ 5.611e-020 5.147e-020 -19.251 -19.288 -0.037 (0) + CaH[14C][18O]O2+ 5.611e-020 5.147e-020 -19.251 -19.288 -0.037 (0) + CaH[14C]O[18O]O+ 5.611e-020 5.147e-020 -19.251 -19.288 -0.037 (0) + Ca[14C]O2[18O] 9.229e-021 9.244e-021 -20.035 -20.034 0.001 (0) + H[14C][18O]O[18O]- 5.302e-021 4.850e-021 -20.276 -20.314 -0.039 (0) + H[14C]O[18O]2- 5.302e-021 4.850e-021 -20.276 -20.314 -0.039 (0) + H[14C][18O]2O- 5.302e-021 4.850e-021 -20.276 -20.314 -0.039 (0) + [14C]O2[18O]-2 4.734e-021 3.316e-021 -20.325 -20.479 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 3.870e-016 + O[18O] 3.862e-016 3.869e-016 -15.413 -15.412 0.001 (0) + [18O]2 3.853e-019 3.859e-019 -18.414 -18.413 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.84 -126.70 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.45 -20.96 -1.50 [14C][18O]2 + [14C]H4(g) -134.44 -137.30 -2.86 [14C]H4 + [14C]O2(g) -14.09 -15.56 -1.47 [14C]O2 + [14C]O[18O](g) -16.47 -18.26 -1.79 [14C]O[18O] + [18O]2(g) -16.12 -18.41 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.62 -12.46 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.76 -7.06 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.55 -4.36 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.45 -9.76 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.89 -124.75 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.53 -39.68 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.12 -13.01 -2.89 O2 + O[18O](g) -12.82 -15.71 -2.89 O[18O] + + +Reaction step 23. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 23 1.1500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 9.06e-003 + Calcite 8.90e-003 4.91e-004 9.83e-001 + CaCO2[18O](s) 5.48e-005 3.03e-006 6.05e-003 + CaCO[18O]2(s) 1.13e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 7.70e-011 4.25e-012 8.50e-009 + Ca[13C]O3(s) 9.92e-005 5.49e-006 1.10e-002 + Ca[13C]O2[18O](s) 6.11e-007 3.38e-008 6.75e-005 + Ca[13C]O[18O]2(s) 1.25e-009 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 8.58e-013 4.75e-014 9.48e-011 + Ca[14C]O3(s) 2.45e-015 5.48e-017 2.70e-013 + Ca[14C]O2[18O](s) 1.51e-017 3.38e-019 1.66e-015 + Ca[14C]O[18O]2(s) 3.09e-020 6.93e-022 3.41e-018 + Ca[14C][18O]3(s) 2.11e-023 4.74e-025 2.34e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.993 permil + R(13C) 1.11103e-002 -6.2545 permil + R(14C) 2.72848e-013 23.204 pmc + R(18O) H2O(l) 1.99518e-003 -4.9945 permil + R(18O) OH- 1.92122e-003 -41.882 permil + R(18O) H3O+ 2.04132e-003 18.013 permil + R(18O) O2(aq) 1.99518e-003 -4.9945 permil + R(13C) CO2(aq) 1.10308e-002 -13.366 permil + R(14C) CO2(aq) 2.68954e-013 22.872 pmc + R(18O) CO2(aq) 2.07915e-003 36.879 permil + R(18O) HCO3- 1.99518e-003 -4.9945 permil + R(13C) HCO3- 1.11267e-002 -4.7828 permil + R(14C) HCO3- 2.73654e-013 23.272 pmc + R(18O) CO3-2 1.99518e-003 -4.9945 permil + R(13C) CO3-2 1.11108e-002 -6.211 permil + R(14C) CO3-2 2.72869e-013 23.205 pmc + R(18O) Calcite 2.05263e-003 23.652 permil + R(13C) Calcite 1.11488e-002 -2.8116 permil + R(14C) Calcite 2.74739e-013 23.364 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2832e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -8.8818e-013 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.729e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.489e-005 6.470e-005 + [14C] 1.593e-015 1.589e-015 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.296 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.853e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.880 -124.879 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.105e-006 1.014e-006 -5.957 -5.994 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.067e-008 6.077e-008 -7.217 -7.216 0.001 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 3.826e-040 + H2 1.913e-040 1.916e-040 -39.718 -39.718 0.001 (0) +O(0) 2.266e-013 + O2 1.129e-013 1.131e-013 -12.947 -12.947 0.001 (0) + O[18O] 4.504e-016 4.511e-016 -15.346 -15.346 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.837 -126.837 0.001 (0) +[13C](4) 6.489e-005 + H[13C]O3- 5.234e-005 4.788e-005 -4.281 -4.320 -0.039 (0) + [13C]O2 1.098e-005 1.100e-005 -4.959 -4.958 0.001 (0) + CaH[13C]O3+ 1.105e-006 1.014e-006 -5.957 -5.994 -0.037 (0) + H[13C][18O]O2- 1.044e-007 9.553e-008 -6.981 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.044e-007 9.553e-008 -6.981 -7.020 -0.039 (0) + H[13C]O2[18O]- 1.044e-007 9.553e-008 -6.981 -7.020 -0.039 (0) + Ca[13C]O3 6.067e-008 6.077e-008 -7.217 -7.216 0.001 (0) + [13C]O[18O] 4.568e-008 4.575e-008 -7.340 -7.340 0.001 (0) + [13C]O3-2 3.112e-008 2.180e-008 -7.507 -7.661 -0.155 (0) + CaH[13C][18O]O2+ 2.205e-009 2.023e-009 -8.657 -8.694 -0.037 (0) + CaH[13C]O2[18O]+ 2.205e-009 2.023e-009 -8.657 -8.694 -0.037 (0) + CaH[13C]O[18O]O+ 2.205e-009 2.023e-009 -8.657 -8.694 -0.037 (0) + Ca[13C]O2[18O] 3.632e-010 3.638e-010 -9.440 -9.439 0.001 (0) + H[13C][18O]O[18O]- 2.083e-010 1.906e-010 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.083e-010 1.906e-010 -9.681 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.083e-010 1.906e-010 -9.681 -9.720 -0.039 (0) + [13C]O2[18O]-2 1.863e-010 1.305e-010 -9.730 -9.884 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.450 -137.450 0.001 (0) +[14C](4) 1.593e-015 + H[14C]O3- 1.287e-015 1.178e-015 -14.890 -14.929 -0.039 (0) + [14C]O2 2.678e-016 2.683e-016 -15.572 -15.571 0.001 (0) + CaH[14C]O3+ 2.718e-017 2.493e-017 -16.566 -16.603 -0.037 (0) + H[14C][18O]O2- 2.568e-018 2.350e-018 -17.590 -17.629 -0.039 (0) + H[14C]O[18O]O- 2.568e-018 2.350e-018 -17.590 -17.629 -0.039 (0) + H[14C]O2[18O]- 2.568e-018 2.350e-018 -17.590 -17.629 -0.039 (0) + Ca[14C]O3 1.490e-018 1.493e-018 -17.827 -17.826 0.001 (0) + [14C]O[18O] 1.114e-018 1.116e-018 -17.953 -17.953 0.001 (0) + [14C]O3-2 7.644e-019 5.355e-019 -18.117 -18.271 -0.155 (0) + CaH[14C]O2[18O]+ 5.423e-020 4.975e-020 -19.266 -19.303 -0.037 (0) + CaH[14C][18O]O2+ 5.423e-020 4.975e-020 -19.266 -19.303 -0.037 (0) + CaH[14C]O[18O]O+ 5.423e-020 4.975e-020 -19.266 -19.303 -0.037 (0) + Ca[14C]O2[18O] 8.919e-021 8.934e-021 -20.050 -20.049 0.001 (0) + H[14C]O[18O]2- 5.124e-021 4.688e-021 -20.290 -20.329 -0.039 (0) + H[14C][18O]2O- 5.124e-021 4.688e-021 -20.290 -20.329 -0.039 (0) + H[14C][18O]O[18O]- 5.124e-021 4.688e-021 -20.290 -20.329 -0.039 (0) + [14C]O2[18O]-2 4.575e-021 3.205e-021 -20.340 -20.494 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 4.513e-016 + O[18O] 4.504e-016 4.511e-016 -15.346 -15.346 0.001 (0) + [18O]2 4.493e-019 4.501e-019 -18.347 -18.347 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.98 -126.84 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.47 -20.97 -1.50 [14C][18O]2 + [14C]H4(g) -134.59 -137.45 -2.86 [14C]H4 + [14C]O2(g) -14.10 -15.57 -1.47 [14C]O2 + [14C]O[18O](g) -16.48 -18.27 -1.79 [14C]O[18O] + [18O]2(g) -16.06 -18.35 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.63 -12.48 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.78 -7.08 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.57 -4.38 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.47 -9.78 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -122.02 -124.88 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.57 -39.72 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.05 -12.95 -2.89 O2 + O[18O](g) -12.75 -15.65 -2.89 O[18O] + + +Reaction step 24. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 24 1.2000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 9.56e-003 + Calcite 9.39e-003 4.91e-004 9.83e-001 + CaCO2[18O](s) 5.78e-005 3.03e-006 6.05e-003 + CaCO[18O]2(s) 1.19e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 8.12e-011 4.25e-012 8.50e-009 + Ca[13C]O3(s) 1.05e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 6.45e-007 3.38e-008 6.75e-005 + Ca[13C]O[18O]2(s) 1.32e-009 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 9.06e-013 4.75e-014 9.48e-011 + Ca[14C]O3(s) 2.50e-015 5.13e-017 2.61e-013 + Ca[14C]O2[18O](s) 1.54e-017 3.16e-019 1.61e-015 + Ca[14C]O[18O]2(s) 3.16e-020 6.48e-022 3.30e-018 + Ca[14C][18O]3(s) 2.16e-023 4.43e-025 2.26e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9929 permil + R(13C) 1.11120e-002 -6.0968 permil + R(14C) 2.63992e-013 22.45 pmc + R(18O) H2O(l) 1.99519e-003 -4.9944 permil + R(18O) OH- 1.92122e-003 -41.882 permil + R(18O) H3O+ 2.04132e-003 18.013 permil + R(18O) O2(aq) 1.99519e-003 -4.9944 permil + R(13C) CO2(aq) 1.10325e-002 -13.21 permil + R(14C) CO2(aq) 2.60224e-013 22.13 pmc + R(18O) CO2(aq) 2.07915e-003 36.879 permil + R(18O) HCO3- 1.99519e-003 -4.9944 permil + R(13C) HCO3- 1.11285e-002 -4.6248 permil + R(14C) HCO3- 2.64772e-013 22.517 pmc + R(18O) CO3-2 1.99519e-003 -4.9944 permil + R(13C) CO3-2 1.11125e-002 -6.0532 permil + R(14C) CO3-2 2.64012e-013 22.452 pmc + R(18O) Calcite 2.05263e-003 23.652 permil + R(13C) Calcite 1.11505e-002 -2.6533 permil + R(14C) Calcite 2.65822e-013 22.606 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.255e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.652e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.490e-005 6.471e-005 + [14C] 1.542e-015 1.537e-015 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.294 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.854e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.862 -124.861 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.105e-006 1.014e-006 -5.957 -5.994 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.068e-008 6.078e-008 -7.217 -7.216 0.001 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 3.866e-040 + H2 1.933e-040 1.936e-040 -39.714 -39.713 0.001 (0) +O(0) 2.220e-013 + O2 1.106e-013 1.108e-013 -12.956 -12.956 0.001 (0) + O[18O] 4.412e-016 4.419e-016 -15.355 -15.355 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.819 -126.819 0.001 (0) +[13C](4) 6.490e-005 + H[13C]O3- 5.234e-005 4.789e-005 -4.281 -4.320 -0.039 (0) + [13C]O2 1.099e-005 1.100e-005 -4.959 -4.958 0.001 (0) + CaH[13C]O3+ 1.105e-006 1.014e-006 -5.957 -5.994 -0.037 (0) + H[13C]O[18O]O- 1.044e-007 9.555e-008 -6.981 -7.020 -0.039 (0) + H[13C]O2[18O]- 1.044e-007 9.555e-008 -6.981 -7.020 -0.039 (0) + H[13C][18O]O2- 1.044e-007 9.555e-008 -6.981 -7.020 -0.039 (0) + Ca[13C]O3 6.068e-008 6.078e-008 -7.217 -7.216 0.001 (0) + [13C]O[18O] 4.569e-008 4.576e-008 -7.340 -7.340 0.001 (0) + [13C]O3-2 3.113e-008 2.181e-008 -7.507 -7.661 -0.155 (0) + CaH[13C]O2[18O]+ 2.205e-009 2.023e-009 -8.657 -8.694 -0.037 (0) + CaH[13C]O[18O]O+ 2.205e-009 2.023e-009 -8.657 -8.694 -0.037 (0) + CaH[13C][18O]O2+ 2.205e-009 2.023e-009 -8.657 -8.694 -0.037 (0) + Ca[13C]O2[18O] 3.632e-010 3.638e-010 -9.440 -9.439 0.001 (0) + H[13C][18O]O[18O]- 2.084e-010 1.906e-010 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.084e-010 1.906e-010 -9.681 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.084e-010 1.906e-010 -9.681 -9.720 -0.039 (0) + [13C]O2[18O]-2 1.863e-010 1.305e-010 -9.730 -9.884 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.447 -137.446 0.001 (0) +[14C](4) 1.542e-015 + H[14C]O3- 1.245e-015 1.139e-015 -14.905 -14.943 -0.039 (0) + [14C]O2 2.591e-016 2.596e-016 -15.586 -15.586 0.001 (0) + CaH[14C]O3+ 2.630e-017 2.412e-017 -16.580 -16.618 -0.037 (0) + H[14C][18O]O2- 2.485e-018 2.273e-018 -17.605 -17.643 -0.039 (0) + H[14C]O[18O]O- 2.485e-018 2.273e-018 -17.605 -17.643 -0.039 (0) + H[14C]O2[18O]- 2.485e-018 2.273e-018 -17.605 -17.643 -0.039 (0) + Ca[14C]O3 1.442e-018 1.444e-018 -17.841 -17.840 0.001 (0) + [14C]O[18O] 1.078e-018 1.079e-018 -17.968 -17.967 0.001 (0) + [14C]O3-2 7.396e-019 5.181e-019 -18.131 -18.286 -0.155 (0) + CaH[14C]O2[18O]+ 5.247e-020 4.813e-020 -19.280 -19.318 -0.037 (0) + CaH[14C][18O]O2+ 5.247e-020 4.813e-020 -19.280 -19.318 -0.037 (0) + CaH[14C]O[18O]O+ 5.247e-020 4.813e-020 -19.280 -19.318 -0.037 (0) + Ca[14C]O2[18O] 8.629e-021 8.644e-021 -20.064 -20.063 0.001 (0) + H[14C][18O]2O- 4.958e-021 4.536e-021 -20.305 -20.343 -0.039 (0) + H[14C][18O]O[18O]- 4.958e-021 4.536e-021 -20.305 -20.343 -0.039 (0) + H[14C]O[18O]2- 4.958e-021 4.536e-021 -20.305 -20.343 -0.039 (0) + [14C]O2[18O]-2 4.427e-021 3.101e-021 -20.354 -20.508 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 4.421e-016 + O[18O] 4.412e-016 4.419e-016 -15.355 -15.355 0.001 (0) + [18O]2 4.401e-019 4.409e-019 -18.356 -18.356 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.96 -126.82 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.48 -20.99 -1.50 [14C][18O]2 + [14C]H4(g) -134.59 -137.45 -2.86 [14C]H4 + [14C]O2(g) -14.12 -15.59 -1.47 [14C]O2 + [14C]O[18O](g) -16.50 -18.29 -1.79 [14C]O[18O] + [18O]2(g) -16.07 -18.36 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.65 -12.49 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.79 -7.09 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.58 -4.39 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.48 -9.79 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -122.00 -124.86 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.56 -39.71 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.06 -12.96 -2.89 O2 + O[18O](g) -12.76 -15.66 -2.89 O[18O] + + +Reaction step 25. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 25 1.2500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.01e-002 + Calcite 9.88e-003 4.91e-004 9.83e-001 + CaCO2[18O](s) 6.09e-005 3.03e-006 6.05e-003 + CaCO[18O]2(s) 1.25e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 8.55e-011 4.25e-012 8.50e-009 + Ca[13C]O3(s) 1.10e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 6.79e-007 3.38e-008 6.75e-005 + Ca[13C]O[18O]2(s) 1.39e-009 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 9.53e-013 4.75e-014 9.48e-011 + Ca[14C]O3(s) 2.54e-015 4.80e-017 2.53e-013 + Ca[14C]O2[18O](s) 1.57e-017 2.96e-019 1.56e-015 + Ca[14C]O[18O]2(s) 3.22e-020 6.07e-022 3.20e-018 + Ca[14C][18O]3(s) 2.20e-023 4.15e-025 2.19e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9927 permil + R(13C) 1.11137e-002 -5.9489 permil + R(14C) 2.55692e-013 21.745 pmc + R(18O) H2O(l) 1.99519e-003 -4.9943 permil + R(18O) OH- 1.92122e-003 -41.881 permil + R(18O) H3O+ 2.04132e-003 18.014 permil + R(18O) O2(aq) 1.99519e-003 -4.9943 permil + R(13C) CO2(aq) 1.10342e-002 -13.063 permil + R(14C) CO2(aq) 2.52043e-013 21.434 pmc + R(18O) CO2(aq) 2.07915e-003 36.88 permil + R(18O) HCO3- 1.99519e-003 -4.9943 permil + R(13C) HCO3- 1.11301e-002 -4.4767 permil + R(14C) HCO3- 2.56448e-013 21.809 pmc + R(18O) CO3-2 1.99519e-003 -4.9943 permil + R(13C) CO3-2 1.11142e-002 -5.9054 permil + R(14C) CO3-2 2.55712e-013 21.746 pmc + R(18O) Calcite 2.05263e-003 23.652 permil + R(13C) Calcite 1.11522e-002 -2.5049 permil + R(14C) Calcite 2.57465e-013 21.895 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2539e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -7.6605e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6398e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.490e-005 6.472e-005 + [14C] 1.493e-015 1.489e-015 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.301 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.858e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.919 -124.918 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.106e-006 1.014e-006 -5.956 -5.994 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.069e-008 6.079e-008 -7.217 -7.216 0.001 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 3.741e-040 + H2 1.871e-040 1.874e-040 -39.728 -39.727 0.001 (0) +O(0) 2.371e-013 + O2 1.181e-013 1.183e-013 -12.928 -12.927 0.001 (0) + O[18O] 4.712e-016 4.719e-016 -15.327 -15.326 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.876 -126.876 0.001 (0) +[13C](4) 6.490e-005 + H[13C]O3- 5.235e-005 4.790e-005 -4.281 -4.320 -0.039 (0) + [13C]O2 1.099e-005 1.101e-005 -4.959 -4.958 0.001 (0) + CaH[13C]O3+ 1.106e-006 1.014e-006 -5.956 -5.994 -0.037 (0) + H[13C]O2[18O]- 1.045e-007 9.556e-008 -6.981 -7.020 -0.039 (0) + H[13C][18O]O2- 1.045e-007 9.556e-008 -6.981 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.045e-007 9.556e-008 -6.981 -7.020 -0.039 (0) + Ca[13C]O3 6.069e-008 6.079e-008 -7.217 -7.216 0.001 (0) + [13C]O[18O] 4.569e-008 4.577e-008 -7.340 -7.339 0.001 (0) + [13C]O3-2 3.113e-008 2.181e-008 -7.507 -7.661 -0.155 (0) + CaH[13C]O[18O]O+ 2.206e-009 2.023e-009 -8.656 -8.694 -0.037 (0) + CaH[13C][18O]O2+ 2.206e-009 2.023e-009 -8.656 -8.694 -0.037 (0) + CaH[13C]O2[18O]+ 2.206e-009 2.023e-009 -8.656 -8.694 -0.037 (0) + Ca[13C]O2[18O] 3.633e-010 3.639e-010 -9.440 -9.439 0.001 (0) + H[13C][18O]O[18O]- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 (0) + [13C]O2[18O]-2 1.864e-010 1.305e-010 -9.730 -9.884 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.518 -137.517 0.001 (0) +[14C](4) 1.493e-015 + H[14C]O3- 1.206e-015 1.104e-015 -14.919 -14.957 -0.039 (0) + [14C]O2 2.510e-016 2.514e-016 -15.600 -15.600 0.001 (0) + CaH[14C]O3+ 2.547e-017 2.337e-017 -16.594 -16.631 -0.037 (0) + H[14C][18O]O2- 2.407e-018 2.202e-018 -17.619 -17.657 -0.039 (0) + H[14C]O[18O]O- 2.407e-018 2.202e-018 -17.619 -17.657 -0.039 (0) + H[14C]O2[18O]- 2.407e-018 2.202e-018 -17.619 -17.657 -0.039 (0) + Ca[14C]O3 1.396e-018 1.399e-018 -17.855 -17.854 0.001 (0) + [14C]O[18O] 1.044e-018 1.045e-018 -17.981 -17.981 0.001 (0) + [14C]O3-2 7.163e-019 5.018e-019 -18.145 -18.299 -0.155 (0) + CaH[14C]O2[18O]+ 5.082e-020 4.662e-020 -19.294 -19.331 -0.037 (0) + CaH[14C][18O]O2+ 5.082e-020 4.662e-020 -19.294 -19.331 -0.037 (0) + CaH[14C]O[18O]O+ 5.082e-020 4.662e-020 -19.294 -19.331 -0.037 (0) + Ca[14C]O2[18O] 8.358e-021 8.372e-021 -20.078 -20.077 0.001 (0) + H[14C][18O]O[18O]- 4.802e-021 4.393e-021 -20.319 -20.357 -0.039 (0) + H[14C]O[18O]2- 4.802e-021 4.393e-021 -20.319 -20.357 -0.039 (0) + H[14C][18O]2O- 4.802e-021 4.393e-021 -20.319 -20.357 -0.039 (0) + [14C]O2[18O]-2 4.288e-021 3.004e-021 -20.368 -20.522 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 4.721e-016 + O[18O] 4.712e-016 4.719e-016 -15.327 -15.326 0.001 (0) + [18O]2 4.700e-019 4.708e-019 -18.328 -18.327 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -124.02 -126.88 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.50 -21.00 -1.50 [14C][18O]2 + [14C]H4(g) -134.66 -137.52 -2.86 [14C]H4 + [14C]O2(g) -14.13 -15.60 -1.47 [14C]O2 + [14C]O[18O](g) -16.51 -18.30 -1.79 [14C]O[18O] + [18O]2(g) -16.04 -18.33 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.66 -12.51 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.81 -7.11 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.60 -4.41 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.50 -9.81 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -122.06 -124.92 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.58 -39.73 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.03 -12.93 -2.89 O2 + O[18O](g) -12.73 -15.63 -2.89 O[18O] + + +Reaction step 26. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 26 1.3000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.06e-002 + Calcite 1.04e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 6.39e-005 3.03e-006 6.05e-003 + CaCO[18O]2(s) 1.31e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 8.97e-011 4.25e-012 8.50e-009 + Ca[13C]O3(s) 1.16e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 7.13e-007 3.38e-008 6.75e-005 + Ca[13C]O[18O]2(s) 1.46e-009 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 1.00e-012 4.75e-014 9.48e-011 + Ca[14C]O3(s) 2.59e-015 4.51e-017 2.45e-013 + Ca[14C]O2[18O](s) 1.59e-017 2.78e-019 1.51e-015 + Ca[14C]O[18O]2(s) 3.27e-020 5.70e-022 3.10e-018 + Ca[14C][18O]3(s) 2.24e-023 3.90e-025 2.12e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9926 permil + R(13C) 1.11152e-002 -5.8101 permil + R(14C) 2.47899e-013 21.082 pmc + R(18O) H2O(l) 1.99519e-003 -4.9941 permil + R(18O) OH- 1.92122e-003 -41.881 permil + R(18O) H3O+ 2.04132e-003 18.014 permil + R(18O) O2(aq) 1.99519e-003 -4.9941 permil + R(13C) CO2(aq) 1.10357e-002 -12.925 permil + R(14C) CO2(aq) 2.44361e-013 20.781 pmc + R(18O) CO2(aq) 2.07915e-003 36.88 permil + R(18O) HCO3- 1.99519e-003 -4.9941 permil + R(13C) HCO3- 1.11317e-002 -4.3377 permil + R(14C) HCO3- 2.48631e-013 21.144 pmc + R(18O) CO3-2 1.99519e-003 -4.9941 permil + R(13C) CO3-2 1.11157e-002 -5.7665 permil + R(14C) CO3-2 2.47918e-013 21.083 pmc + R(18O) Calcite 2.05263e-003 23.652 permil + R(13C) Calcite 1.11538e-002 -2.3656 permil + R(14C) Calcite 2.49617e-013 21.228 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2498e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.6637e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6596e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.491e-005 6.472e-005 + [14C] 1.448e-015 1.444e-015 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.294 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.867e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.866 -124.865 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.106e-006 1.014e-006 -5.956 -5.994 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.070e-008 6.080e-008 -7.217 -7.216 0.001 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 3.857e-040 + H2 1.929e-040 1.932e-040 -39.715 -39.714 0.001 (0) +O(0) 2.231e-013 + O2 1.111e-013 1.113e-013 -12.954 -12.954 0.001 (0) + O[18O] 4.433e-016 4.440e-016 -15.353 -15.353 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.823 -126.823 0.001 (0) +[13C](4) 6.491e-005 + H[13C]O3- 5.236e-005 4.790e-005 -4.281 -4.320 -0.039 (0) + [13C]O2 1.099e-005 1.101e-005 -4.959 -4.958 0.001 (0) + CaH[13C]O3+ 1.106e-006 1.014e-006 -5.956 -5.994 -0.037 (0) + H[13C][18O]O2- 1.045e-007 9.557e-008 -6.981 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.045e-007 9.557e-008 -6.981 -7.020 -0.039 (0) + H[13C]O2[18O]- 1.045e-007 9.557e-008 -6.981 -7.020 -0.039 (0) + Ca[13C]O3 6.070e-008 6.080e-008 -7.217 -7.216 0.001 (0) + [13C]O[18O] 4.570e-008 4.577e-008 -7.340 -7.339 0.001 (0) + [13C]O3-2 3.114e-008 2.181e-008 -7.507 -7.661 -0.155 (0) + CaH[13C][18O]O2+ 2.206e-009 2.024e-009 -8.656 -8.694 -0.037 (0) + CaH[13C]O2[18O]+ 2.206e-009 2.024e-009 -8.656 -8.694 -0.037 (0) + CaH[13C]O[18O]O+ 2.206e-009 2.024e-009 -8.656 -8.694 -0.037 (0) + Ca[13C]O2[18O] 3.633e-010 3.639e-010 -9.440 -9.439 0.001 (0) + H[13C][18O]O[18O]- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.084e-010 1.907e-010 -9.681 -9.720 -0.039 (0) + [13C]O2[18O]-2 1.864e-010 1.306e-010 -9.730 -9.884 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.478 -137.477 0.001 (0) +[14C](4) 1.448e-015 + H[14C]O3- 1.169e-015 1.070e-015 -14.932 -14.971 -0.039 (0) + [14C]O2 2.433e-016 2.437e-016 -15.614 -15.613 0.001 (0) + CaH[14C]O3+ 2.470e-017 2.265e-017 -16.607 -16.645 -0.037 (0) + H[14C][18O]O2- 2.333e-018 2.135e-018 -17.632 -17.671 -0.039 (0) + H[14C]O[18O]O- 2.333e-018 2.135e-018 -17.632 -17.671 -0.039 (0) + H[14C]O2[18O]- 2.333e-018 2.135e-018 -17.632 -17.671 -0.039 (0) + Ca[14C]O3 1.354e-018 1.356e-018 -17.868 -17.868 0.001 (0) + [14C]O[18O] 1.012e-018 1.014e-018 -17.995 -17.994 0.001 (0) + [14C]O3-2 6.945e-019 4.865e-019 -18.158 -18.313 -0.155 (0) + CaH[14C]O2[18O]+ 4.927e-020 4.520e-020 -19.307 -19.345 -0.037 (0) + CaH[14C][18O]O2+ 4.927e-020 4.520e-020 -19.307 -19.345 -0.037 (0) + CaH[14C]O[18O]O+ 4.927e-020 4.520e-020 -19.307 -19.345 -0.037 (0) + Ca[14C]O2[18O] 8.103e-021 8.117e-021 -20.091 -20.091 0.001 (0) + H[14C]O[18O]2- 4.655e-021 4.259e-021 -20.332 -20.371 -0.039 (0) + H[14C][18O]2O- 4.655e-021 4.259e-021 -20.332 -20.371 -0.039 (0) + H[14C][18O]O[18O]- 4.655e-021 4.259e-021 -20.332 -20.371 -0.039 (0) + [14C]O2[18O]-2 4.157e-021 2.912e-021 -20.381 -20.536 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 4.442e-016 + O[18O] 4.433e-016 4.440e-016 -15.353 -15.353 0.001 (0) + [18O]2 4.422e-019 4.429e-019 -18.354 -18.354 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.96 -126.82 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.51 -21.01 -1.50 [14C][18O]2 + [14C]H4(g) -134.62 -137.48 -2.86 [14C]H4 + [14C]O2(g) -14.14 -15.61 -1.47 [14C]O2 + [14C]O[18O](g) -16.53 -18.31 -1.79 [14C]O[18O] + [18O]2(g) -16.06 -18.35 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.67 -12.52 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.82 -7.12 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.61 -4.42 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.51 -9.82 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -122.01 -124.87 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.56 -39.71 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.06 -12.95 -2.89 O2 + O[18O](g) -12.76 -15.65 -2.89 O[18O] + + +Reaction step 27. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 27 1.3500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.11e-002 + Calcite 1.09e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 6.69e-005 3.03e-006 6.05e-003 + CaCO[18O]2(s) 1.37e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 9.40e-011 4.25e-012 8.50e-009 + Ca[13C]O3(s) 1.21e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 7.46e-007 3.39e-008 6.75e-005 + Ca[13C]O[18O]2(s) 1.53e-009 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 1.05e-012 4.75e-014 9.48e-011 + Ca[14C]O3(s) 2.63e-015 4.24e-017 2.38e-013 + Ca[14C]O2[18O](s) 1.62e-017 2.61e-019 1.47e-015 + Ca[14C]O[18O]2(s) 3.33e-020 5.36e-022 3.01e-018 + Ca[14C][18O]3(s) 2.28e-023 3.67e-025 2.06e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9925 permil + R(13C) 1.11167e-002 -5.6794 permil + R(14C) 2.40566e-013 20.458 pmc + R(18O) H2O(l) 1.99519e-003 -4.994 permil + R(18O) OH- 1.92122e-003 -41.881 permil + R(18O) H3O+ 2.04132e-003 18.014 permil + R(18O) O2(aq) 1.99519e-003 -4.994 permil + R(13C) CO2(aq) 1.10371e-002 -12.795 permil + R(14C) CO2(aq) 2.37133e-013 20.166 pmc + R(18O) CO2(aq) 2.07915e-003 36.88 permil + R(18O) HCO3- 1.99519e-003 -4.994 permil + R(13C) HCO3- 1.11332e-002 -4.2068 permil + R(14C) HCO3- 2.41277e-013 20.519 pmc + R(18O) CO3-2 1.99519e-003 -4.994 permil + R(13C) CO3-2 1.11172e-002 -5.6359 permil + R(14C) CO3-2 2.40585e-013 20.46 pmc + R(18O) Calcite 2.05263e-003 23.652 permil + R(13C) Calcite 1.11552e-002 -2.2345 permil + R(14C) Calcite 2.42234e-013 20.6 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2754e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.218e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5735e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.492e-005 6.473e-005 + [14C] 1.405e-015 1.401e-015 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.290 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.880e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.835 -124.834 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.106e-006 1.014e-006 -5.956 -5.994 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.071e-008 6.081e-008 -7.217 -7.216 0.001 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 3.927e-040 + H2 1.963e-040 1.967e-040 -39.707 -39.706 0.001 (0) +O(0) 2.152e-013 + O2 1.072e-013 1.074e-013 -12.970 -12.969 0.001 (0) + O[18O] 4.277e-016 4.284e-016 -15.369 -15.368 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.792 -126.791 0.001 (0) +[13C](4) 6.492e-005 + H[13C]O3- 5.237e-005 4.791e-005 -4.281 -4.320 -0.039 (0) + [13C]O2 1.099e-005 1.101e-005 -4.959 -4.958 0.001 (0) + CaH[13C]O3+ 1.106e-006 1.014e-006 -5.956 -5.994 -0.037 (0) + H[13C]O[18O]O- 1.045e-007 9.559e-008 -6.981 -7.020 -0.039 (0) + H[13C]O2[18O]- 1.045e-007 9.559e-008 -6.981 -7.020 -0.039 (0) + H[13C][18O]O2- 1.045e-007 9.559e-008 -6.981 -7.020 -0.039 (0) + Ca[13C]O3 6.071e-008 6.081e-008 -7.217 -7.216 0.001 (0) + [13C]O[18O] 4.570e-008 4.578e-008 -7.340 -7.339 0.001 (0) + [13C]O3-2 3.114e-008 2.182e-008 -7.507 -7.661 -0.155 (0) + CaH[13C]O2[18O]+ 2.206e-009 2.024e-009 -8.656 -8.694 -0.037 (0) + CaH[13C]O[18O]O+ 2.206e-009 2.024e-009 -8.656 -8.694 -0.037 (0) + CaH[13C][18O]O2+ 2.206e-009 2.024e-009 -8.656 -8.694 -0.037 (0) + Ca[13C]O2[18O] 3.634e-010 3.640e-010 -9.440 -9.439 0.001 (0) + H[13C][18O]O[18O]- 2.085e-010 1.907e-010 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.085e-010 1.907e-010 -9.681 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.085e-010 1.907e-010 -9.681 -9.720 -0.039 (0) + [13C]O2[18O]-2 1.864e-010 1.306e-010 -9.730 -9.884 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.460 -137.459 0.001 (0) +[14C](4) 1.405e-015 + H[14C]O3- 1.135e-015 1.038e-015 -14.945 -14.984 -0.039 (0) + [14C]O2 2.361e-016 2.365e-016 -15.627 -15.626 0.001 (0) + CaH[14C]O3+ 2.396e-017 2.198e-017 -16.620 -16.658 -0.037 (0) + H[14C][18O]O2- 2.264e-018 2.072e-018 -17.645 -17.684 -0.039 (0) + H[14C]O[18O]O- 2.264e-018 2.072e-018 -17.645 -17.684 -0.039 (0) + H[14C]O2[18O]- 2.264e-018 2.072e-018 -17.645 -17.684 -0.039 (0) + Ca[14C]O3 1.314e-018 1.316e-018 -17.881 -17.881 0.001 (0) + [14C]O[18O] 9.820e-019 9.836e-019 -18.008 -18.007 0.001 (0) + [14C]O3-2 6.739e-019 4.721e-019 -18.171 -18.326 -0.155 (0) + CaH[14C]O2[18O]+ 4.781e-020 4.386e-020 -19.320 -19.358 -0.037 (0) + CaH[14C][18O]O2+ 4.781e-020 4.386e-020 -19.320 -19.358 -0.037 (0) + CaH[14C]O[18O]O+ 4.781e-020 4.386e-020 -19.320 -19.358 -0.037 (0) + Ca[14C]O2[18O] 7.864e-021 7.877e-021 -20.104 -20.104 0.001 (0) + H[14C][18O]2O- 4.518e-021 4.133e-021 -20.345 -20.384 -0.039 (0) + H[14C][18O]O[18O]- 4.518e-021 4.133e-021 -20.345 -20.384 -0.039 (0) + H[14C]O[18O]2- 4.518e-021 4.133e-021 -20.345 -20.384 -0.039 (0) + [14C]O2[18O]-2 4.034e-021 2.826e-021 -20.394 -20.549 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 4.286e-016 + O[18O] 4.277e-016 4.284e-016 -15.369 -15.368 0.001 (0) + [18O]2 4.267e-019 4.274e-019 -18.370 -18.369 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.93 -126.79 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.52 -21.03 -1.50 [14C][18O]2 + [14C]H4(g) -134.60 -137.46 -2.86 [14C]H4 + [14C]O2(g) -14.16 -15.63 -1.47 [14C]O2 + [14C]O[18O](g) -16.54 -18.33 -1.79 [14C]O[18O] + [18O]2(g) -16.08 -18.37 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.69 -12.53 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.83 -7.13 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.62 -4.43 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.52 -9.83 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.97 -124.83 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.56 -39.71 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.08 -12.97 -2.89 O2 + O[18O](g) -12.78 -15.67 -2.89 O[18O] + + +Reaction step 28. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 28 1.4000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.16e-002 + Calcite 1.14e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 6.99e-005 3.03e-006 6.05e-003 + CaCO[18O]2(s) 1.44e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 9.82e-011 4.25e-012 8.50e-009 + Ca[13C]O3(s) 1.27e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 7.80e-007 3.39e-008 6.75e-005 + Ca[13C]O[18O]2(s) 1.60e-009 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 1.10e-012 4.75e-014 9.48e-011 + Ca[14C]O3(s) 2.67e-015 4.00e-017 2.31e-013 + Ca[14C]O2[18O](s) 1.65e-017 2.46e-019 1.42e-015 + Ca[14C]O[18O]2(s) 3.38e-020 5.06e-022 2.92e-018 + Ca[14C][18O]3(s) 2.31e-023 3.46e-025 2.00e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9923 permil + R(13C) 1.11181e-002 -5.5563 permil + R(14C) 2.33655e-013 19.871 pmc + R(18O) H2O(l) 1.99519e-003 -4.9939 permil + R(18O) OH- 1.92122e-003 -41.881 permil + R(18O) H3O+ 2.04132e-003 18.014 permil + R(18O) O2(aq) 1.99519e-003 -4.9939 permil + R(13C) CO2(aq) 1.10385e-002 -12.673 permil + R(14C) CO2(aq) 2.30320e-013 19.587 pmc + R(18O) CO2(aq) 2.07915e-003 36.88 permil + R(18O) HCO3- 1.99519e-003 -4.9939 permil + R(13C) HCO3- 1.11345e-002 -4.0835 permil + R(14C) HCO3- 2.34345e-013 19.929 pmc + R(18O) CO3-2 1.99519e-003 -4.9939 permil + R(13C) CO3-2 1.11186e-002 -5.5127 permil + R(14C) CO3-2 2.33673e-013 19.872 pmc + R(18O) Calcite 2.05263e-003 23.652 permil + R(13C) Calcite 1.11566e-002 -2.1109 permil + R(14C) Calcite 2.35275e-013 20.008 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.266e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5883e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.493e-005 6.474e-005 + [14C] 1.365e-015 1.361e-015 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.280 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.878e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.752 -124.751 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.072e-008 6.082e-008 -7.217 -7.216 0.001 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 4.120e-040 + H2 2.060e-040 2.063e-040 -39.686 -39.685 0.001 (0) +O(0) 1.955e-013 + O2 9.738e-014 9.754e-014 -13.012 -13.011 0.001 (0) + O[18O] 3.886e-016 3.892e-016 -15.411 -15.410 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.709 -126.708 0.001 (0) +[13C](4) 6.493e-005 + H[13C]O3- 5.237e-005 4.791e-005 -4.281 -4.320 -0.039 (0) + [13C]O2 1.099e-005 1.101e-005 -4.959 -4.958 0.001 (0) + CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 (0) + H[13C]O2[18O]- 1.045e-007 9.560e-008 -6.981 -7.020 -0.039 (0) + H[13C][18O]O2- 1.045e-007 9.560e-008 -6.981 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.045e-007 9.560e-008 -6.981 -7.020 -0.039 (0) + Ca[13C]O3 6.072e-008 6.082e-008 -7.217 -7.216 0.001 (0) + [13C]O[18O] 4.571e-008 4.579e-008 -7.340 -7.339 0.001 (0) + [13C]O3-2 3.115e-008 2.182e-008 -7.507 -7.661 -0.155 (0) + CaH[13C]O[18O]O+ 2.207e-009 2.024e-009 -8.656 -8.694 -0.037 (0) + CaH[13C][18O]O2+ 2.207e-009 2.024e-009 -8.656 -8.694 -0.037 (0) + CaH[13C]O2[18O]+ 2.207e-009 2.024e-009 -8.656 -8.694 -0.037 (0) + Ca[13C]O2[18O] 3.634e-010 3.640e-010 -9.440 -9.439 0.001 (0) + H[13C][18O]O[18O]- 2.085e-010 1.907e-010 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.085e-010 1.907e-010 -9.681 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.085e-010 1.907e-010 -9.681 -9.720 -0.039 (0) + [13C]O2[18O]-2 1.864e-010 1.306e-010 -9.729 -9.884 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.389 -137.389 0.001 (0) +[14C](4) 1.365e-015 + H[14C]O3- 1.102e-015 1.008e-015 -14.958 -14.996 -0.039 (0) + [14C]O2 2.294e-016 2.297e-016 -15.639 -15.639 0.001 (0) + CaH[14C]O3+ 2.328e-017 2.135e-017 -16.633 -16.671 -0.037 (0) + H[14C][18O]O2- 2.199e-018 2.012e-018 -17.658 -17.696 -0.039 (0) + H[14C]O[18O]O- 2.199e-018 2.012e-018 -17.658 -17.696 -0.039 (0) + H[14C]O2[18O]- 2.199e-018 2.012e-018 -17.658 -17.696 -0.039 (0) + Ca[14C]O3 1.276e-018 1.278e-018 -17.894 -17.893 0.001 (0) + [14C]O[18O] 9.537e-019 9.553e-019 -18.021 -18.020 0.001 (0) + [14C]O3-2 6.546e-019 4.586e-019 -18.184 -18.339 -0.155 (0) + CaH[14C]O2[18O]+ 4.644e-020 4.260e-020 -19.333 -19.371 -0.037 (0) + CaH[14C][18O]O2+ 4.644e-020 4.260e-020 -19.333 -19.371 -0.037 (0) + CaH[14C]O[18O]O+ 4.644e-020 4.260e-020 -19.333 -19.371 -0.037 (0) + Ca[14C]O2[18O] 7.638e-021 7.650e-021 -20.117 -20.116 0.001 (0) + H[14C][18O]O[18O]- 4.388e-021 4.014e-021 -20.358 -20.396 -0.039 (0) + H[14C]O[18O]2- 4.388e-021 4.014e-021 -20.358 -20.396 -0.039 (0) + H[14C][18O]2O- 4.388e-021 4.014e-021 -20.358 -20.396 -0.039 (0) + [14C]O2[18O]-2 3.918e-021 2.745e-021 -20.407 -20.561 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 3.893e-016 + O[18O] 3.886e-016 3.892e-016 -15.411 -15.410 0.001 (0) + [18O]2 3.876e-019 3.883e-019 -18.412 -18.411 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.85 -126.71 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.54 -21.04 -1.50 [14C][18O]2 + [14C]H4(g) -134.53 -137.39 -2.86 [14C]H4 + [14C]O2(g) -14.17 -15.64 -1.47 [14C]O2 + [14C]O[18O](g) -16.55 -18.34 -1.79 [14C]O[18O] + [18O]2(g) -16.12 -18.41 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.70 -12.54 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.85 -7.14 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.64 -4.44 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.53 -9.84 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.89 -124.75 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.54 -39.69 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.12 -13.01 -2.89 O2 + O[18O](g) -12.82 -15.71 -2.89 O[18O] + + +Reaction step 29. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 29 1.4500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.21e-002 + Calcite 1.18e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 7.30e-005 3.03e-006 6.05e-003 + CaCO[18O]2(s) 1.50e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 1.02e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 1.32e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 8.14e-007 3.39e-008 6.75e-005 + Ca[13C]O[18O]2(s) 1.67e-009 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 1.14e-012 4.76e-014 9.48e-011 + Ca[14C]O3(s) 2.71e-015 3.78e-017 2.25e-013 + Ca[14C]O2[18O](s) 1.67e-017 2.33e-019 1.38e-015 + Ca[14C]O[18O]2(s) 3.43e-020 4.77e-022 2.84e-018 + Ca[14C][18O]3(s) 2.34e-023 3.27e-025 1.94e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9922 permil + R(13C) 1.11194e-002 -5.44 permil + R(14C) 2.27130e-013 19.316 pmc + R(18O) H2O(l) 1.99519e-003 -4.9937 permil + R(18O) OH- 1.92122e-003 -41.881 permil + R(18O) H3O+ 2.04132e-003 18.014 permil + R(18O) O2(aq) 1.99519e-003 -4.9937 permil + R(13C) CO2(aq) 1.10398e-002 -12.558 permil + R(14C) CO2(aq) 2.23888e-013 19.04 pmc + R(18O) CO2(aq) 2.07915e-003 36.88 permil + R(18O) HCO3- 1.99519e-003 -4.9937 permil + R(13C) HCO3- 1.11358e-002 -3.967 permil + R(14C) HCO3- 2.27801e-013 19.373 pmc + R(18O) CO3-2 1.99519e-003 -4.9937 permil + R(13C) CO3-2 1.11199e-002 -5.3964 permil + R(14C) CO3-2 2.27148e-013 19.317 pmc + R(18O) Calcite 2.05263e-003 23.653 permil + R(13C) Calcite 1.11579e-002 -1.9942 permil + R(14C) Calcite 2.28704e-013 19.45 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2552e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.1102e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7109e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.494e-005 6.475e-005 + [14C] 1.326e-015 1.323e-015 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.274 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.861e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 8 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.700 -124.700 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.072e-008 6.082e-008 -7.217 -7.216 0.001 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 4.243e-040 + H2 2.121e-040 2.125e-040 -39.673 -39.673 0.001 (0) +O(0) 1.843e-013 + O2 9.180e-014 9.195e-014 -13.037 -13.036 0.001 (0) + O[18O] 3.663e-016 3.669e-016 -15.436 -15.435 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.657 -126.657 0.001 (0) +[13C](4) 6.494e-005 + H[13C]O3- 5.238e-005 4.792e-005 -4.281 -4.319 -0.039 (0) + [13C]O2 1.099e-005 1.101e-005 -4.959 -4.958 0.001 (0) + CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 (0) + H[13C][18O]O2- 1.045e-007 9.561e-008 -6.981 -7.020 -0.039 (0) + H[13C]O[18O]O- 1.045e-007 9.561e-008 -6.981 -7.020 -0.039 (0) + H[13C]O2[18O]- 1.045e-007 9.561e-008 -6.981 -7.020 -0.039 (0) + Ca[13C]O3 6.072e-008 6.082e-008 -7.217 -7.216 0.001 (0) + [13C]O[18O] 4.572e-008 4.579e-008 -7.340 -7.339 0.001 (0) + [13C]O3-2 3.115e-008 2.182e-008 -7.507 -7.661 -0.155 (0) + CaH[13C][18O]O2+ 2.207e-009 2.024e-009 -8.656 -8.694 -0.037 (0) + CaH[13C]O2[18O]+ 2.207e-009 2.024e-009 -8.656 -8.694 -0.037 (0) + CaH[13C]O[18O]O+ 2.207e-009 2.024e-009 -8.656 -8.694 -0.037 (0) + Ca[13C]O2[18O] 3.635e-010 3.641e-010 -9.440 -9.439 0.001 (0) + H[13C][18O]O[18O]- 2.085e-010 1.908e-010 -9.681 -9.720 -0.039 (0) + H[13C][18O]2O- 2.085e-010 1.908e-010 -9.681 -9.720 -0.039 (0) + H[13C]O[18O]2- 2.085e-010 1.908e-010 -9.681 -9.720 -0.039 (0) + [13C]O2[18O]-2 1.864e-010 1.306e-010 -9.729 -9.884 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.350 -137.350 0.001 (0) +[14C](4) 1.326e-015 + H[14C]O3- 1.071e-015 9.803e-016 -14.970 -15.009 -0.039 (0) + [14C]O2 2.230e-016 2.233e-016 -15.652 -15.651 0.001 (0) + CaH[14C]O3+ 2.263e-017 2.076e-017 -16.645 -16.683 -0.037 (0) + H[14C][18O]O2- 2.138e-018 1.956e-018 -17.670 -17.709 -0.039 (0) + H[14C]O[18O]O- 2.138e-018 1.956e-018 -17.670 -17.709 -0.039 (0) + H[14C]O2[18O]- 2.138e-018 1.956e-018 -17.670 -17.709 -0.039 (0) + Ca[14C]O3 1.240e-018 1.242e-018 -17.906 -17.906 0.001 (0) + [14C]O[18O] 9.271e-019 9.286e-019 -18.033 -18.032 0.001 (0) + [14C]O3-2 6.363e-019 4.458e-019 -18.196 -18.351 -0.155 (0) + CaH[14C]O2[18O]+ 4.514e-020 4.141e-020 -19.345 -19.383 -0.037 (0) + CaH[14C][18O]O2+ 4.514e-020 4.141e-020 -19.345 -19.383 -0.037 (0) + CaH[14C]O[18O]O+ 4.514e-020 4.141e-020 -19.345 -19.383 -0.037 (0) + Ca[14C]O2[18O] 7.424e-021 7.437e-021 -20.129 -20.129 0.001 (0) + H[14C]O[18O]2- 4.265e-021 3.902e-021 -20.370 -20.409 -0.039 (0) + H[14C][18O]2O- 4.265e-021 3.902e-021 -20.370 -20.409 -0.039 (0) + H[14C][18O]O[18O]- 4.265e-021 3.902e-021 -20.370 -20.409 -0.039 (0) + [14C]O2[18O]-2 3.809e-021 2.668e-021 -20.419 -20.574 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 3.670e-016 + O[18O] 3.663e-016 3.669e-016 -15.436 -15.435 0.001 (0) + [18O]2 3.654e-019 3.660e-019 -18.437 -18.436 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.80 -126.66 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.55 -21.05 -1.50 [14C][18O]2 + [14C]H4(g) -134.49 -137.35 -2.86 [14C]H4 + [14C]O2(g) -14.18 -15.65 -1.47 [14C]O2 + [14C]O[18O](g) -16.56 -18.35 -1.79 [14C]O[18O] + [18O]2(g) -16.15 -18.44 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.71 -12.56 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.86 -7.16 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.65 -4.46 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.55 -9.86 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.84 -124.70 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.52 -39.67 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.14 -13.04 -2.89 O2 + O[18O](g) -12.84 -15.74 -2.89 O[18O] + + +Reaction step 30. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 30 1.5000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.26e-002 + Calcite 1.23e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 7.60e-005 3.03e-006 6.05e-003 + CaCO[18O]2(s) 1.56e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 1.07e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 1.38e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 8.48e-007 3.39e-008 6.75e-005 + Ca[13C]O[18O]2(s) 1.74e-009 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 1.19e-012 4.76e-014 9.49e-011 + Ca[14C]O3(s) 2.75e-015 3.57e-017 2.19e-013 + Ca[14C]O2[18O](s) 1.69e-017 2.20e-019 1.35e-015 + Ca[14C]O[18O]2(s) 3.47e-020 4.51e-022 2.76e-018 + Ca[14C][18O]3(s) 2.37e-023 3.09e-025 1.89e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9921 permil + R(13C) 1.11206e-002 -5.3301 permil + R(14C) 2.20960e-013 18.791 pmc + R(18O) H2O(l) 1.99519e-003 -4.9936 permil + R(18O) OH- 1.92122e-003 -41.881 permil + R(18O) H3O+ 2.04132e-003 18.014 permil + R(18O) O2(aq) 1.99519e-003 -4.9936 permil + R(13C) CO2(aq) 1.10410e-002 -12.448 permil + R(14C) CO2(aq) 2.17806e-013 18.523 pmc + R(18O) CO2(aq) 2.07915e-003 36.88 permil + R(18O) HCO3- 1.99519e-003 -4.9936 permil + R(13C) HCO3- 1.11371e-002 -3.8569 permil + R(14C) HCO3- 2.21612e-013 18.846 pmc + R(18O) CO3-2 1.99519e-003 -4.9936 permil + R(13C) CO3-2 1.11211e-002 -5.2865 permil + R(14C) CO3-2 2.20977e-013 18.792 pmc + R(18O) Calcite 2.05263e-003 23.653 permil + R(13C) Calcite 1.11591e-002 -1.8839 permil + R(14C) Calcite 2.22491e-013 18.921 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2408e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.9976e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5933e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.494e-005 6.476e-005 + [14C] 1.290e-015 1.287e-015 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.267 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.858e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.647 -124.646 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.933e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.073e-008 6.083e-008 -7.217 -7.216 0.001 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 4.375e-040 + H2 2.188e-040 2.191e-040 -39.660 -39.659 0.001 (0) +O(0) 1.733e-013 + O2 8.633e-014 8.647e-014 -13.064 -13.063 0.001 (0) + O[18O] 3.445e-016 3.450e-016 -15.463 -15.462 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.604 -126.603 0.001 (0) +[13C](4) 6.494e-005 + H[13C]O3- 5.238e-005 4.793e-005 -4.281 -4.319 -0.039 (0) + [13C]O2 1.099e-005 1.101e-005 -4.959 -4.958 0.001 (0) + CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 (0) + H[13C]O[18O]O- 1.045e-007 9.562e-008 -6.981 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.045e-007 9.562e-008 -6.981 -7.019 -0.039 (0) + H[13C][18O]O2- 1.045e-007 9.562e-008 -6.981 -7.019 -0.039 (0) + Ca[13C]O3 6.073e-008 6.083e-008 -7.217 -7.216 0.001 (0) + [13C]O[18O] 4.572e-008 4.580e-008 -7.340 -7.339 0.001 (0) + [13C]O3-2 3.115e-008 2.182e-008 -7.507 -7.661 -0.155 (0) + CaH[13C]O2[18O]+ 2.207e-009 2.025e-009 -8.656 -8.694 -0.037 (0) + CaH[13C]O[18O]O+ 2.207e-009 2.025e-009 -8.656 -8.694 -0.037 (0) + CaH[13C][18O]O2+ 2.207e-009 2.025e-009 -8.656 -8.694 -0.037 (0) + Ca[13C]O2[18O] 3.635e-010 3.641e-010 -9.439 -9.439 0.001 (0) + H[13C][18O]O[18O]- 2.085e-010 1.908e-010 -9.681 -9.719 -0.039 (0) + H[13C][18O]2O- 2.085e-010 1.908e-010 -9.681 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.085e-010 1.908e-010 -9.681 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.865e-010 1.306e-010 -9.729 -9.884 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.309 -137.308 0.001 (0) +[14C](4) 1.290e-015 + H[14C]O3- 1.042e-015 9.536e-016 -14.982 -15.021 -0.039 (0) + [14C]O2 2.169e-016 2.173e-016 -15.664 -15.663 0.001 (0) + CaH[14C]O3+ 2.201e-017 2.019e-017 -16.657 -16.695 -0.037 (0) + H[14C][18O]O2- 2.080e-018 1.903e-018 -17.682 -17.721 -0.039 (0) + H[14C]O[18O]O- 2.080e-018 1.903e-018 -17.682 -17.721 -0.039 (0) + H[14C]O2[18O]- 2.080e-018 1.903e-018 -17.682 -17.721 -0.039 (0) + Ca[14C]O3 1.207e-018 1.209e-018 -17.918 -17.918 0.001 (0) + [14C]O[18O] 9.019e-019 9.034e-019 -18.045 -18.044 0.001 (0) + [14C]O3-2 6.190e-019 4.336e-019 -18.208 -18.363 -0.155 (0) + CaH[14C]O2[18O]+ 4.392e-020 4.029e-020 -19.357 -19.395 -0.037 (0) + CaH[14C][18O]O2+ 4.392e-020 4.029e-020 -19.357 -19.395 -0.037 (0) + CaH[14C]O[18O]O+ 4.392e-020 4.029e-020 -19.357 -19.395 -0.037 (0) + Ca[14C]O2[18O] 7.223e-021 7.235e-021 -20.141 -20.141 0.001 (0) + H[14C][18O]2O- 4.149e-021 3.796e-021 -20.382 -20.421 -0.039 (0) + H[14C][18O]O[18O]- 4.149e-021 3.796e-021 -20.382 -20.421 -0.039 (0) + H[14C]O[18O]2- 4.149e-021 3.796e-021 -20.382 -20.421 -0.039 (0) + [14C]O2[18O]-2 3.705e-021 2.596e-021 -20.431 -20.586 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 3.452e-016 + O[18O] 3.445e-016 3.450e-016 -15.463 -15.462 0.001 (0) + [18O]2 3.436e-019 3.442e-019 -18.464 -18.463 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.74 -126.60 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.56 -21.06 -1.50 [14C][18O]2 + [14C]H4(g) -134.45 -137.31 -2.86 [14C]H4 + [14C]O2(g) -14.19 -15.66 -1.47 [14C]O2 + [14C]O[18O](g) -16.58 -18.36 -1.79 [14C]O[18O] + [18O]2(g) -16.17 -18.46 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.72 -12.57 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.87 -7.17 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.66 -4.47 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.56 -9.87 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.79 -124.65 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.51 -39.66 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.17 -13.06 -2.89 O2 + O[18O](g) -12.87 -15.76 -2.89 O[18O] + + +Reaction step 31. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 31 1.5500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.31e-002 + Calcite 1.28e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 7.90e-005 3.03e-006 6.05e-003 + CaCO[18O]2(s) 1.62e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 1.11e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 1.43e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 8.82e-007 3.39e-008 6.75e-005 + Ca[13C]O[18O]2(s) 1.81e-009 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 1.24e-012 4.76e-014 9.49e-011 + Ca[14C]O3(s) 2.78e-015 3.38e-017 2.13e-013 + Ca[14C]O2[18O](s) 1.71e-017 2.08e-019 1.31e-015 + Ca[14C]O[18O]2(s) 3.51e-020 4.28e-022 2.69e-018 + Ca[14C][18O]3(s) 2.40e-023 2.93e-025 1.84e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9919 permil + R(13C) 1.11218e-002 -5.2259 permil + R(14C) 2.15115e-013 18.294 pmc + R(18O) H2O(l) 1.99519e-003 -4.9934 permil + R(18O) OH- 1.92122e-003 -41.881 permil + R(18O) H3O+ 2.04132e-003 18.014 permil + R(18O) O2(aq) 1.99519e-003 -4.9934 permil + R(13C) CO2(aq) 1.10422e-002 -12.345 permil + R(14C) CO2(aq) 2.12045e-013 18.033 pmc + R(18O) CO2(aq) 2.07915e-003 36.88 permil + R(18O) HCO3- 1.99519e-003 -4.9934 permil + R(13C) HCO3- 1.11382e-002 -3.7526 permil + R(14C) HCO3- 2.15751e-013 18.348 pmc + R(18O) CO3-2 1.99519e-003 -4.9934 permil + R(13C) CO3-2 1.11223e-002 -5.1823 permil + R(14C) CO3-2 2.15132e-013 18.295 pmc + R(18O) Calcite 2.05263e-003 23.653 permil + R(13C) Calcite 1.11603e-002 -1.7794 permil + R(14C) Calcite 2.16606e-013 18.421 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2619e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.6637e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7621e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.495e-005 6.476e-005 + [14C] 1.256e-015 1.253e-015 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.245 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.847e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.470 -124.470 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.074e-008 6.084e-008 -7.217 -7.216 0.001 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 4.844e-040 + H2 2.422e-040 2.426e-040 -39.616 -39.615 0.001 (0) +O(0) 1.414e-013 + O2 7.043e-014 7.055e-014 -13.152 -13.152 0.001 (0) + O[18O] 2.811e-016 2.815e-016 -15.551 -15.551 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.427 -126.426 0.001 (0) +[13C](4) 6.495e-005 + H[13C]O3- 5.239e-005 4.793e-005 -4.281 -4.319 -0.039 (0) + [13C]O2 1.100e-005 1.101e-005 -4.959 -4.958 0.001 (0) + CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 (0) + H[13C]O2[18O]- 1.045e-007 9.563e-008 -6.981 -7.019 -0.039 (0) + H[13C][18O]O2- 1.045e-007 9.563e-008 -6.981 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.045e-007 9.563e-008 -6.981 -7.019 -0.039 (0) + Ca[13C]O3 6.074e-008 6.084e-008 -7.217 -7.216 0.001 (0) + [13C]O[18O] 4.573e-008 4.580e-008 -7.340 -7.339 0.001 (0) + [13C]O3-2 3.116e-008 2.183e-008 -7.506 -7.661 -0.155 (0) + CaH[13C]O[18O]O+ 2.207e-009 2.025e-009 -8.656 -8.694 -0.037 (0) + CaH[13C][18O]O2+ 2.207e-009 2.025e-009 -8.656 -8.694 -0.037 (0) + CaH[13C]O2[18O]+ 2.207e-009 2.025e-009 -8.656 -8.694 -0.037 (0) + Ca[13C]O2[18O] 3.635e-010 3.641e-010 -9.439 -9.439 0.001 (0) + H[13C][18O]O[18O]- 2.086e-010 1.908e-010 -9.681 -9.719 -0.039 (0) + H[13C][18O]2O- 2.086e-010 1.908e-010 -9.681 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.086e-010 1.908e-010 -9.681 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.865e-010 1.306e-010 -9.729 -9.884 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.144 -137.143 0.001 (0) +[14C](4) 1.256e-015 + H[14C]O3- 1.015e-015 9.284e-016 -14.994 -15.032 -0.039 (0) + [14C]O2 2.112e-016 2.115e-016 -15.675 -15.675 0.001 (0) + CaH[14C]O3+ 2.143e-017 1.966e-017 -16.669 -16.706 -0.037 (0) + H[14C][18O]O2- 2.025e-018 1.852e-018 -17.694 -17.732 -0.039 (0) + H[14C]O[18O]O- 2.025e-018 1.852e-018 -17.694 -17.732 -0.039 (0) + H[14C]O2[18O]- 2.025e-018 1.852e-018 -17.694 -17.732 -0.039 (0) + Ca[14C]O3 1.175e-018 1.177e-018 -17.930 -17.929 0.001 (0) + [14C]O[18O] 8.781e-019 8.795e-019 -18.056 -18.056 0.001 (0) + [14C]O3-2 6.026e-019 4.222e-019 -18.220 -18.375 -0.155 (0) + CaH[14C]O2[18O]+ 4.276e-020 3.922e-020 -19.369 -19.406 -0.037 (0) + CaH[14C][18O]O2+ 4.276e-020 3.922e-020 -19.369 -19.406 -0.037 (0) + CaH[14C]O[18O]O+ 4.276e-020 3.922e-020 -19.369 -19.406 -0.037 (0) + Ca[14C]O2[18O] 7.032e-021 7.043e-021 -20.153 -20.152 0.001 (0) + H[14C][18O]O[18O]- 4.040e-021 3.696e-021 -20.394 -20.432 -0.039 (0) + H[14C]O[18O]2- 4.040e-021 3.696e-021 -20.394 -20.432 -0.039 (0) + H[14C][18O]2O- 4.040e-021 3.696e-021 -20.394 -20.432 -0.039 (0) + [14C]O2[18O]-2 3.607e-021 2.527e-021 -20.443 -20.597 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 2.816e-016 + O[18O] 2.811e-016 2.815e-016 -15.551 -15.551 0.001 (0) + [18O]2 2.804e-019 2.808e-019 -18.552 -18.552 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.57 -126.43 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.57 -21.07 -1.50 [14C][18O]2 + [14C]H4(g) -134.28 -137.14 -2.86 [14C]H4 + [14C]O2(g) -14.21 -15.67 -1.47 [14C]O2 + [14C]O[18O](g) -16.59 -18.37 -1.79 [14C]O[18O] + [18O]2(g) -16.26 -18.55 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.73 -12.58 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.88 -7.18 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.67 -4.48 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.57 -9.88 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.61 -124.47 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.47 -39.62 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.26 -13.15 -2.89 O2 + O[18O](g) -12.96 -15.85 -2.89 O[18O] + + +Reaction step 32. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 32 1.6000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.36e-002 + Calcite 1.33e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 8.20e-005 3.03e-006 6.05e-003 + CaCO[18O]2(s) 1.68e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 1.15e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 1.49e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 9.16e-007 3.39e-008 6.76e-005 + Ca[13C]O[18O]2(s) 1.88e-009 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 1.29e-012 4.76e-014 9.49e-011 + Ca[14C]O3(s) 2.81e-015 3.21e-017 2.07e-013 + Ca[14C]O2[18O](s) 1.73e-017 1.98e-019 1.28e-015 + Ca[14C]O[18O]2(s) 3.55e-020 4.05e-022 2.62e-018 + Ca[14C][18O]3(s) 2.43e-023 2.77e-025 1.79e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9918 permil + R(13C) 1.11229e-002 -5.1271 permil + R(14C) 2.09572e-013 17.822 pmc + R(18O) H2O(l) 1.99519e-003 -4.9933 permil + R(18O) OH- 1.92122e-003 -41.881 permil + R(18O) H3O+ 2.04132e-003 18.015 permil + R(18O) O2(aq) 1.99519e-003 -4.9933 permil + R(13C) CO2(aq) 1.10433e-002 -12.247 permil + R(14C) CO2(aq) 2.06581e-013 17.568 pmc + R(18O) CO2(aq) 2.07915e-003 36.881 permil + R(18O) HCO3- 1.99519e-003 -4.9933 permil + R(13C) HCO3- 1.11394e-002 -3.6537 permil + R(14C) HCO3- 2.10191e-013 17.875 pmc + R(18O) CO3-2 1.99519e-003 -4.9933 permil + R(13C) CO3-2 1.11234e-002 -5.0835 permil + R(14C) CO3-2 2.09588e-013 17.824 pmc + R(18O) Calcite 2.05263e-003 23.653 permil + R(13C) Calcite 1.11614e-002 -1.6802 permil + R(14C) Calcite 2.11025e-013 17.946 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2816e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.7756e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7646e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.496e-005 6.477e-005 + [14C] 1.224e-015 1.220e-015 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.235 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.833e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.394 -124.394 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.074e-008 6.084e-008 -7.217 -7.216 0.001 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 5.060e-040 + H2 2.530e-040 2.534e-040 -39.597 -39.596 0.001 (0) +O(0) 1.296e-013 + O2 6.454e-014 6.465e-014 -13.190 -13.189 0.001 (0) + O[18O] 2.575e-016 2.580e-016 -15.589 -15.588 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.351 -126.351 0.001 (0) +[13C](4) 6.496e-005 + H[13C]O3- 5.240e-005 4.793e-005 -4.281 -4.319 -0.039 (0) + [13C]O2 1.100e-005 1.102e-005 -4.959 -4.958 0.001 (0) + CaH[13C]O3+ 1.106e-006 1.015e-006 -5.956 -5.994 -0.037 (0) + H[13C][18O]O2- 1.045e-007 9.564e-008 -6.981 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.045e-007 9.564e-008 -6.981 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.045e-007 9.564e-008 -6.981 -7.019 -0.039 (0) + Ca[13C]O3 6.074e-008 6.084e-008 -7.217 -7.216 0.001 (0) + [13C]O[18O] 4.573e-008 4.580e-008 -7.340 -7.339 0.001 (0) + [13C]O3-2 3.116e-008 2.183e-008 -7.506 -7.661 -0.155 (0) + CaH[13C][18O]O2+ 2.208e-009 2.025e-009 -8.656 -8.694 -0.037 (0) + CaH[13C]O2[18O]+ 2.208e-009 2.025e-009 -8.656 -8.694 -0.037 (0) + CaH[13C]O[18O]O+ 2.208e-009 2.025e-009 -8.656 -8.694 -0.037 (0) + Ca[13C]O2[18O] 3.636e-010 3.642e-010 -9.439 -9.439 0.001 (0) + H[13C][18O]O[18O]- 2.086e-010 1.908e-010 -9.681 -9.719 -0.039 (0) + H[13C][18O]2O- 2.086e-010 1.908e-010 -9.681 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.086e-010 1.908e-010 -9.681 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.865e-010 1.307e-010 -9.729 -9.884 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.079 -137.079 0.001 (0) +[14C](4) 1.224e-015 + H[14C]O3- 9.887e-016 9.045e-016 -15.005 -15.044 -0.039 (0) + [14C]O2 2.057e-016 2.061e-016 -15.687 -15.686 0.001 (0) + CaH[14C]O3+ 2.088e-017 1.915e-017 -16.680 -16.718 -0.037 (0) + H[14C][18O]O2- 1.973e-018 1.805e-018 -17.705 -17.744 -0.039 (0) + H[14C]O[18O]O- 1.973e-018 1.805e-018 -17.705 -17.744 -0.039 (0) + H[14C]O2[18O]- 1.973e-018 1.805e-018 -17.705 -17.744 -0.039 (0) + Ca[14C]O3 1.144e-018 1.146e-018 -17.941 -17.941 0.001 (0) + [14C]O[18O] 8.554e-019 8.568e-019 -18.068 -18.067 0.001 (0) + [14C]O3-2 5.871e-019 4.113e-019 -18.231 -18.386 -0.155 (0) + CaH[14C]O2[18O]+ 4.165e-020 3.821e-020 -19.380 -19.418 -0.037 (0) + CaH[14C][18O]O2+ 4.165e-020 3.821e-020 -19.380 -19.418 -0.037 (0) + CaH[14C]O[18O]O+ 4.165e-020 3.821e-020 -19.380 -19.418 -0.037 (0) + Ca[14C]O2[18O] 6.850e-021 6.862e-021 -20.164 -20.164 0.001 (0) + H[14C]O[18O]2- 3.936e-021 3.601e-021 -20.405 -20.444 -0.039 (0) + H[14C][18O]2O- 3.936e-021 3.601e-021 -20.405 -20.444 -0.039 (0) + H[14C][18O]O[18O]- 3.936e-021 3.601e-021 -20.405 -20.444 -0.039 (0) + [14C]O2[18O]-2 3.514e-021 2.462e-021 -20.454 -20.609 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 2.581e-016 + O[18O] 2.575e-016 2.580e-016 -15.589 -15.588 0.001 (0) + [18O]2 2.569e-019 2.573e-019 -18.590 -18.589 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.49 -126.35 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.58 -21.09 -1.50 [14C][18O]2 + [14C]H4(g) -134.22 -137.08 -2.86 [14C]H4 + [14C]O2(g) -14.22 -15.69 -1.47 [14C]O2 + [14C]O[18O](g) -16.60 -18.39 -1.79 [14C]O[18O] + [18O]2(g) -16.30 -18.59 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.75 -12.59 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.89 -7.19 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.68 -4.49 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.58 -9.89 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.53 -124.39 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.45 -39.60 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.30 -13.19 -2.89 O2 + O[18O](g) -13.00 -15.89 -2.89 O[18O] + + +Reaction step 33. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 33 1.6500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.41e-002 + Calcite 1.38e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 8.51e-005 3.03e-006 6.05e-003 + CaCO[18O]2(s) 1.75e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 1.19e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 1.54e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 9.50e-007 3.39e-008 6.76e-005 + Ca[13C]O[18O]2(s) 1.95e-009 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 1.33e-012 4.76e-014 9.49e-011 + Ca[14C]O3(s) 2.84e-015 3.05e-017 2.02e-013 + Ca[14C]O2[18O](s) 1.75e-017 1.88e-019 1.25e-015 + Ca[14C]O[18O]2(s) 3.59e-020 3.85e-022 2.56e-018 + Ca[14C][18O]3(s) 2.46e-023 2.64e-025 1.75e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9916 permil + R(13C) 1.11239e-002 -5.0333 permil + R(14C) 2.04308e-013 17.375 pmc + R(18O) H2O(l) 1.99519e-003 -4.9932 permil + R(18O) OH- 1.92122e-003 -41.88 permil + R(18O) H3O+ 2.04132e-003 18.015 permil + R(18O) O2(aq) 1.99519e-003 -4.9932 permil + R(13C) CO2(aq) 1.10443e-002 -12.154 permil + R(14C) CO2(aq) 2.01392e-013 17.127 pmc + R(18O) CO2(aq) 2.07915e-003 36.881 permil + R(18O) HCO3- 1.99519e-003 -4.9932 permil + R(13C) HCO3- 1.11404e-002 -3.5597 permil + R(14C) HCO3- 2.04911e-013 17.426 pmc + R(18O) CO3-2 1.99519e-003 -4.9932 permil + R(13C) CO3-2 1.11244e-002 -4.9897 permil + R(14C) CO3-2 2.04324e-013 17.376 pmc + R(18O) Calcite 2.05263e-003 23.653 permil + R(13C) Calcite 1.11625e-002 -1.5861 permil + R(14C) Calcite 2.05724e-013 17.495 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2391e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.1102e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6591e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.496e-005 6.477e-005 + [14C] 1.193e-015 1.190e-015 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.227 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.816e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.329 -124.328 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.994 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.075e-008 6.085e-008 -7.216 -7.216 0.001 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 5.254e-040 + H2 2.627e-040 2.632e-040 -39.581 -39.580 0.001 (0) +O(0) 1.202e-013 + O2 5.986e-014 5.995e-014 -13.223 -13.222 0.001 (0) + O[18O] 2.388e-016 2.392e-016 -15.622 -15.621 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.286 -126.285 0.001 (0) +[13C](4) 6.496e-005 + H[13C]O3- 5.240e-005 4.794e-005 -4.281 -4.319 -0.039 (0) + [13C]O2 1.100e-005 1.102e-005 -4.959 -4.958 0.001 (0) + CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.994 -0.037 (0) + H[13C]O[18O]O- 1.045e-007 9.565e-008 -6.981 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.045e-007 9.565e-008 -6.981 -7.019 -0.039 (0) + H[13C][18O]O2- 1.045e-007 9.565e-008 -6.981 -7.019 -0.039 (0) + Ca[13C]O3 6.075e-008 6.085e-008 -7.216 -7.216 0.001 (0) + [13C]O[18O] 4.573e-008 4.581e-008 -7.340 -7.339 0.001 (0) + [13C]O3-2 3.116e-008 2.183e-008 -7.506 -7.661 -0.155 (0) + CaH[13C]O2[18O]+ 2.208e-009 2.025e-009 -8.656 -8.694 -0.037 (0) + CaH[13C]O[18O]O+ 2.208e-009 2.025e-009 -8.656 -8.694 -0.037 (0) + CaH[13C][18O]O2+ 2.208e-009 2.025e-009 -8.656 -8.694 -0.037 (0) + Ca[13C]O2[18O] 3.636e-010 3.642e-010 -9.439 -9.439 0.001 (0) + H[13C][18O]O[18O]- 2.086e-010 1.908e-010 -9.681 -9.719 -0.039 (0) + H[13C][18O]2O- 2.086e-010 1.908e-010 -9.681 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.086e-010 1.908e-010 -9.681 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.865e-010 1.307e-010 -9.729 -9.884 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.025 -137.024 0.001 (0) +[14C](4) 1.193e-015 + H[14C]O3- 9.638e-016 8.818e-016 -15.016 -15.055 -0.039 (0) + [14C]O2 2.006e-016 2.009e-016 -15.698 -15.697 0.001 (0) + CaH[14C]O3+ 2.035e-017 1.867e-017 -16.691 -16.729 -0.037 (0) + H[14C][18O]O2- 1.923e-018 1.759e-018 -17.716 -17.755 -0.039 (0) + H[14C]O[18O]O- 1.923e-018 1.759e-018 -17.716 -17.755 -0.039 (0) + H[14C]O2[18O]- 1.923e-018 1.759e-018 -17.716 -17.755 -0.039 (0) + Ca[14C]O3 1.116e-018 1.118e-018 -17.952 -17.952 0.001 (0) + [14C]O[18O] 8.340e-019 8.353e-019 -18.079 -18.078 0.001 (0) + [14C]O3-2 5.724e-019 4.010e-019 -18.242 -18.397 -0.155 (0) + CaH[14C]O2[18O]+ 4.061e-020 3.725e-020 -19.391 -19.429 -0.037 (0) + CaH[14C][18O]O2+ 4.061e-020 3.725e-020 -19.391 -19.429 -0.037 (0) + CaH[14C]O[18O]O+ 4.061e-020 3.725e-020 -19.391 -19.429 -0.037 (0) + Ca[14C]O2[18O] 6.678e-021 6.689e-021 -20.175 -20.175 0.001 (0) + H[14C][18O]2O- 3.837e-021 3.510e-021 -20.416 -20.455 -0.039 (0) + H[14C][18O]O[18O]- 3.837e-021 3.510e-021 -20.416 -20.455 -0.039 (0) + H[14C]O[18O]2- 3.837e-021 3.510e-021 -20.416 -20.455 -0.039 (0) + [14C]O2[18O]-2 3.426e-021 2.400e-021 -20.465 -20.620 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 2.393e-016 + O[18O] 2.388e-016 2.392e-016 -15.622 -15.621 0.001 (0) + [18O]2 2.383e-019 2.387e-019 -18.623 -18.622 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.43 -126.29 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.59 -21.10 -1.50 [14C][18O]2 + [14C]H4(g) -134.16 -137.02 -2.86 [14C]H4 + [14C]O2(g) -14.23 -15.70 -1.47 [14C]O2 + [14C]O[18O](g) -16.61 -18.40 -1.79 [14C]O[18O] + [18O]2(g) -16.33 -18.62 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.76 -12.60 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.90 -7.20 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.69 -4.50 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.59 -9.90 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.47 -124.33 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.43 -39.58 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.33 -13.22 -2.89 O2 + O[18O](g) -13.03 -15.92 -2.89 O[18O] + + +Reaction step 34. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 34 1.7000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.46e-002 + Calcite 1.43e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 8.81e-005 3.03e-006 6.05e-003 + CaCO[18O]2(s) 1.81e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 1.24e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 1.60e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 9.84e-007 3.39e-008 6.76e-005 + Ca[13C]O[18O]2(s) 2.02e-009 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 1.38e-012 4.76e-014 9.49e-011 + Ca[14C]O3(s) 2.87e-015 2.90e-017 1.97e-013 + Ca[14C]O2[18O](s) 1.77e-017 1.78e-019 1.21e-015 + Ca[14C]O[18O]2(s) 3.63e-020 3.66e-022 2.49e-018 + Ca[14C][18O]3(s) 2.48e-023 2.51e-025 1.71e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9915 permil + R(13C) 1.11249e-002 -4.944 permil + R(14C) 1.99301e-013 16.949 pmc + R(18O) H2O(l) 1.99519e-003 -4.993 permil + R(18O) OH- 1.92122e-003 -41.88 permil + R(18O) H3O+ 2.04132e-003 18.015 permil + R(18O) O2(aq) 1.99519e-003 -4.993 permil + R(13C) CO2(aq) 1.10453e-002 -12.065 permil + R(14C) CO2(aq) 1.96457e-013 16.707 pmc + R(18O) CO2(aq) 2.07915e-003 36.881 permil + R(18O) HCO3- 1.99519e-003 -4.993 permil + R(13C) HCO3- 1.11414e-002 -3.4703 permil + R(14C) HCO3- 1.99890e-013 16.999 pmc + R(18O) CO3-2 1.99519e-003 -4.993 permil + R(13C) CO3-2 1.11254e-002 -4.9004 permil + R(14C) CO3-2 1.99317e-013 16.95 pmc + R(18O) Calcite 2.05263e-003 23.653 permil + R(13C) Calcite 1.11635e-002 -1.4965 permil + R(14C) Calcite 2.00683e-013 17.066 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2625e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6798e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.497e-005 6.478e-005 + [14C] 1.164e-015 1.161e-015 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.200 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.802e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.108 -124.107 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.075e-008 6.085e-008 -7.216 -7.216 0.001 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 5.968e-040 + H2 2.984e-040 2.989e-040 -39.525 -39.524 0.001 (0) +O(0) 9.317e-014 + O2 4.640e-014 4.648e-014 -13.333 -13.333 0.001 (0) + O[18O] 1.852e-016 1.855e-016 -15.732 -15.732 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.065 -126.064 0.001 (0) +[13C](4) 6.497e-005 + H[13C]O3- 5.240e-005 4.794e-005 -4.281 -4.319 -0.039 (0) + [13C]O2 1.100e-005 1.102e-005 -4.959 -4.958 0.001 (0) + CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 (0) + H[13C]O2[18O]- 1.046e-007 9.566e-008 -6.981 -7.019 -0.039 (0) + H[13C][18O]O2- 1.046e-007 9.566e-008 -6.981 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-007 9.566e-008 -6.981 -7.019 -0.039 (0) + Ca[13C]O3 6.075e-008 6.085e-008 -7.216 -7.216 0.001 (0) + [13C]O[18O] 4.574e-008 4.581e-008 -7.340 -7.339 0.001 (0) + [13C]O3-2 3.116e-008 2.183e-008 -7.506 -7.661 -0.155 (0) + CaH[13C]O[18O]O+ 2.208e-009 2.025e-009 -8.656 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.208e-009 2.025e-009 -8.656 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.208e-009 2.025e-009 -8.656 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.636e-010 3.642e-010 -9.439 -9.439 0.001 (0) + H[13C][18O]O[18O]- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 (0) + H[13C][18O]2O- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.865e-010 1.307e-010 -9.729 -9.884 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.814 -136.814 0.001 (0) +[14C](4) 1.164e-015 + H[14C]O3- 9.402e-016 8.602e-016 -15.027 -15.065 -0.039 (0) + [14C]O2 1.956e-016 1.960e-016 -15.709 -15.708 0.001 (0) + CaH[14C]O3+ 1.985e-017 1.821e-017 -16.702 -16.740 -0.037 (0) + H[14C][18O]O2- 1.876e-018 1.716e-018 -17.727 -17.765 -0.039 (0) + H[14C]O[18O]O- 1.876e-018 1.716e-018 -17.727 -17.765 -0.039 (0) + H[14C]O2[18O]- 1.876e-018 1.716e-018 -17.727 -17.765 -0.039 (0) + Ca[14C]O3 1.088e-018 1.090e-018 -17.963 -17.962 0.001 (0) + [14C]O[18O] 8.135e-019 8.149e-019 -18.090 -18.089 0.001 (0) + [14C]O3-2 5.583e-019 3.911e-019 -18.253 -18.408 -0.155 (0) + CaH[14C]O2[18O]+ 3.961e-020 3.634e-020 -19.402 -19.440 -0.037 (0) + CaH[14C][18O]O2+ 3.961e-020 3.634e-020 -19.402 -19.440 -0.037 (0) + CaH[14C]O[18O]O+ 3.961e-020 3.634e-020 -19.402 -19.440 -0.037 (0) + Ca[14C]O2[18O] 6.515e-021 6.525e-021 -20.186 -20.185 0.001 (0) + H[14C][18O]O[18O]- 3.743e-021 3.424e-021 -20.427 -20.465 -0.039 (0) + H[14C]O[18O]2- 3.743e-021 3.424e-021 -20.427 -20.465 -0.039 (0) + H[14C][18O]2O- 3.743e-021 3.424e-021 -20.427 -20.465 -0.039 (0) + [14C]O2[18O]-2 3.342e-021 2.341e-021 -20.476 -20.631 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 1.855e-016 + O[18O] 1.852e-016 1.855e-016 -15.732 -15.732 0.001 (0) + [18O]2 1.847e-019 1.850e-019 -18.734 -18.733 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.20 -126.06 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.60 -21.11 -1.50 [14C][18O]2 + [14C]H4(g) -133.95 -136.81 -2.86 [14C]H4 + [14C]O2(g) -14.24 -15.71 -1.47 [14C]O2 + [14C]O[18O](g) -16.62 -18.41 -1.79 [14C]O[18O] + [18O]2(g) -16.44 -18.73 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.77 -12.61 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.92 -7.21 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.70 -4.51 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.60 -9.91 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.25 -124.11 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.37 -39.52 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.44 -13.33 -2.89 O2 + O[18O](g) -13.14 -16.03 -2.89 O[18O] + + +Reaction step 35. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 35 1.7500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.51e-002 + Calcite 1.48e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 9.11e-005 3.03e-006 6.05e-003 + CaCO[18O]2(s) 1.87e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 1.28e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 1.65e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 1.02e-006 3.39e-008 6.76e-005 + Ca[13C]O[18O]2(s) 2.09e-009 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 1.43e-012 4.76e-014 9.49e-011 + Ca[14C]O3(s) 2.90e-015 2.76e-017 1.93e-013 + Ca[14C]O2[18O](s) 1.79e-017 1.70e-019 1.19e-015 + Ca[14C]O[18O]2(s) 3.66e-020 3.49e-022 2.43e-018 + Ca[14C][18O]3(s) 2.51e-023 2.39e-025 1.67e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9914 permil + R(13C) 1.11259e-002 -4.8591 permil + R(14C) 1.94534e-013 16.544 pmc + R(18O) H2O(l) 1.99519e-003 -4.9929 permil + R(18O) OH- 1.92122e-003 -41.88 permil + R(18O) H3O+ 2.04132e-003 18.015 permil + R(18O) O2(aq) 1.99519e-003 -4.9929 permil + R(13C) CO2(aq) 1.10463e-002 -11.981 permil + R(14C) CO2(aq) 1.91758e-013 16.307 pmc + R(18O) CO2(aq) 2.07915e-003 36.881 permil + R(18O) HCO3- 1.99519e-003 -4.9929 permil + R(13C) HCO3- 1.11424e-002 -3.3852 permil + R(14C) HCO3- 1.95109e-013 16.592 pmc + R(18O) CO3-2 1.99519e-003 -4.9929 permil + R(13C) CO3-2 1.11264e-002 -4.8155 permil + R(14C) CO3-2 1.94549e-013 16.545 pmc + R(18O) Calcite 2.05263e-003 23.653 permil + R(13C) Calcite 1.11644e-002 -1.4113 permil + R(14C) Calcite 1.95883e-013 16.658 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2562e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.745e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.498e-005 6.479e-005 + [14C] 1.136e-015 1.133e-015 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.203 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.808e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 18 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.138 -124.138 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.076e-008 6.086e-008 -7.216 -7.216 0.001 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 5.864e-040 + H2 2.932e-040 2.937e-040 -39.533 -39.532 0.001 (0) +O(0) 9.650e-014 + O2 4.806e-014 4.814e-014 -13.318 -13.318 0.001 (0) + O[18O] 1.918e-016 1.921e-016 -15.717 -15.717 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.095 -126.094 0.001 (0) +[13C](4) 6.498e-005 + H[13C]O3- 5.241e-005 4.795e-005 -4.281 -4.319 -0.039 (0) + [13C]O2 1.100e-005 1.102e-005 -4.959 -4.958 0.001 (0) + CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 (0) + H[13C][18O]O2- 1.046e-007 9.566e-008 -6.981 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-007 9.566e-008 -6.981 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.046e-007 9.566e-008 -6.981 -7.019 -0.039 (0) + Ca[13C]O3 6.076e-008 6.086e-008 -7.216 -7.216 0.001 (0) + [13C]O[18O] 4.574e-008 4.582e-008 -7.340 -7.339 0.001 (0) + [13C]O3-2 3.117e-008 2.183e-008 -7.506 -7.661 -0.155 (0) + CaH[13C][18O]O2+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.637e-010 3.643e-010 -9.439 -9.439 0.001 (0) + H[13C][18O]O[18O]- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 (0) + H[13C][18O]2O- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.866e-010 1.307e-010 -9.729 -9.884 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.856 -136.855 0.001 (0) +[14C](4) 1.136e-015 + H[14C]O3- 9.177e-016 8.396e-016 -15.037 -15.076 -0.039 (0) + [14C]O2 1.910e-016 1.913e-016 -15.719 -15.718 0.001 (0) + CaH[14C]O3+ 1.938e-017 1.778e-017 -16.713 -16.750 -0.037 (0) + H[14C][18O]O2- 1.831e-018 1.675e-018 -17.737 -17.776 -0.039 (0) + H[14C]O[18O]O- 1.831e-018 1.675e-018 -17.737 -17.776 -0.039 (0) + H[14C]O2[18O]- 1.831e-018 1.675e-018 -17.737 -17.776 -0.039 (0) + Ca[14C]O3 1.062e-018 1.064e-018 -17.974 -17.973 0.001 (0) + [14C]O[18O] 7.941e-019 7.954e-019 -18.100 -18.099 0.001 (0) + [14C]O3-2 5.450e-019 3.818e-019 -18.264 -18.418 -0.155 (0) + CaH[14C]O2[18O]+ 3.866e-020 3.547e-020 -19.413 -19.450 -0.037 (0) + CaH[14C][18O]O2+ 3.866e-020 3.547e-020 -19.413 -19.450 -0.037 (0) + CaH[14C]O[18O]O+ 3.866e-020 3.547e-020 -19.413 -19.450 -0.037 (0) + Ca[14C]O2[18O] 6.359e-021 6.369e-021 -20.197 -20.196 0.001 (0) + H[14C]O[18O]2- 3.653e-021 3.342e-021 -20.437 -20.476 -0.039 (0) + H[14C][18O]2O- 3.653e-021 3.342e-021 -20.437 -20.476 -0.039 (0) + H[14C][18O]O[18O]- 3.653e-021 3.342e-021 -20.437 -20.476 -0.039 (0) + [14C]O2[18O]-2 3.262e-021 2.285e-021 -20.487 -20.641 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 1.922e-016 + O[18O] 1.918e-016 1.921e-016 -15.717 -15.717 0.001 (0) + [18O]2 1.913e-019 1.916e-019 -18.718 -18.718 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.23 -126.09 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.61 -21.12 -1.50 [14C][18O]2 + [14C]H4(g) -133.99 -136.85 -2.86 [14C]H4 + [14C]O2(g) -14.25 -15.72 -1.47 [14C]O2 + [14C]O[18O](g) -16.63 -18.42 -1.79 [14C]O[18O] + [18O]2(g) -16.43 -18.72 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.78 -12.62 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.93 -7.22 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.72 -4.52 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.61 -9.92 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.28 -124.14 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.38 -39.53 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.43 -13.32 -2.89 O2 + O[18O](g) -13.13 -16.02 -2.89 O[18O] + + +Reaction step 36. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 36 1.8000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.56e-002 + Calcite 1.53e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 9.42e-005 3.03e-006 6.05e-003 + CaCO[18O]2(s) 1.93e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 1.32e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 1.71e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 1.05e-006 3.39e-008 6.76e-005 + Ca[13C]O[18O]2(s) 2.16e-009 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 1.48e-012 4.76e-014 9.49e-011 + Ca[14C]O3(s) 2.93e-015 2.63e-017 1.88e-013 + Ca[14C]O2[18O](s) 1.80e-017 1.62e-019 1.16e-015 + Ca[14C]O[18O]2(s) 3.70e-020 3.32e-022 2.38e-018 + Ca[14C][18O]3(s) 2.53e-023 2.27e-025 1.63e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9912 permil + R(13C) 1.11268e-002 -4.7781 permil + R(14C) 1.89990e-013 16.157 pmc + R(18O) H2O(l) 1.99519e-003 -4.9927 permil + R(18O) OH- 1.92122e-003 -41.88 permil + R(18O) H3O+ 2.04132e-003 18.015 permil + R(18O) O2(aq) 1.99519e-003 -4.9927 permil + R(13C) CO2(aq) 1.10472e-002 -11.9 permil + R(14C) CO2(aq) 1.87278e-013 15.927 pmc + R(18O) CO2(aq) 2.07915e-003 36.881 permil + R(18O) HCO3- 1.99519e-003 -4.9927 permil + R(13C) HCO3- 1.11433e-002 -3.3041 permil + R(14C) HCO3- 1.90551e-013 16.205 pmc + R(18O) CO3-2 1.99519e-003 -4.9927 permil + R(13C) CO3-2 1.11273e-002 -4.7344 permil + R(14C) CO3-2 1.90005e-013 16.158 pmc + R(18O) Calcite 2.05263e-003 23.654 permil + R(13C) Calcite 1.11653e-002 -1.33 permil + R(14C) Calcite 1.91307e-013 16.269 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2214e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.1078e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6727e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.498e-005 6.479e-005 + [14C] 1.110e-015 1.106e-015 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.176 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.795e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.921 -123.920 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.076e-008 6.086e-008 -7.216 -7.216 0.001 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 6.646e-040 + H2 3.323e-040 3.328e-040 -39.478 -39.478 0.001 (0) +O(0) 7.513e-014 + O2 3.742e-014 3.748e-014 -13.427 -13.426 0.001 (0) + O[18O] 1.493e-016 1.496e-016 -15.826 -15.825 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.878 -125.877 0.001 (0) +[13C](4) 6.498e-005 + H[13C]O3- 5.241e-005 4.795e-005 -4.281 -4.319 -0.039 (0) + [13C]O2 1.100e-005 1.102e-005 -4.959 -4.958 0.001 (0) + CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 (0) + H[13C]O[18O]O- 1.046e-007 9.567e-008 -6.981 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.046e-007 9.567e-008 -6.981 -7.019 -0.039 (0) + H[13C][18O]O2- 1.046e-007 9.567e-008 -6.981 -7.019 -0.039 (0) + Ca[13C]O3 6.076e-008 6.086e-008 -7.216 -7.216 0.001 (0) + [13C]O[18O] 4.575e-008 4.582e-008 -7.340 -7.339 0.001 (0) + [13C]O3-2 3.117e-008 2.184e-008 -7.506 -7.661 -0.155 (0) + CaH[13C]O2[18O]+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.637e-010 3.643e-010 -9.439 -9.439 0.001 (0) + H[13C][18O]O[18O]- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 (0) + H[13C][18O]2O- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.086e-010 1.909e-010 -9.681 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.866e-010 1.307e-010 -9.729 -9.884 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.648 -136.648 0.001 (0) +[14C](4) 1.110e-015 + H[14C]O3- 8.963e-016 8.200e-016 -15.048 -15.086 -0.039 (0) + [14C]O2 1.865e-016 1.868e-016 -15.729 -15.729 0.001 (0) + CaH[14C]O3+ 1.893e-017 1.736e-017 -16.723 -16.760 -0.037 (0) + H[14C][18O]O2- 1.788e-018 1.636e-018 -17.748 -17.786 -0.039 (0) + H[14C]O[18O]O- 1.788e-018 1.636e-018 -17.748 -17.786 -0.039 (0) + H[14C]O2[18O]- 1.788e-018 1.636e-018 -17.748 -17.786 -0.039 (0) + Ca[14C]O3 1.038e-018 1.039e-018 -17.984 -17.983 0.001 (0) + [14C]O[18O] 7.755e-019 7.768e-019 -18.110 -18.110 0.001 (0) + [14C]O3-2 5.322e-019 3.729e-019 -18.274 -18.428 -0.155 (0) + CaH[14C]O2[18O]+ 3.776e-020 3.464e-020 -19.423 -19.460 -0.037 (0) + CaH[14C][18O]O2+ 3.776e-020 3.464e-020 -19.423 -19.460 -0.037 (0) + CaH[14C]O[18O]O+ 3.776e-020 3.464e-020 -19.423 -19.460 -0.037 (0) + Ca[14C]O2[18O] 6.210e-021 6.221e-021 -20.207 -20.206 0.001 (0) + H[14C][18O]2O- 3.568e-021 3.264e-021 -20.448 -20.486 -0.039 (0) + H[14C][18O]O[18O]- 3.568e-021 3.264e-021 -20.448 -20.486 -0.039 (0) + H[14C]O[18O]2- 3.568e-021 3.264e-021 -20.448 -20.486 -0.039 (0) + [14C]O2[18O]-2 3.186e-021 2.232e-021 -20.497 -20.651 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 1.496e-016 + O[18O] 1.493e-016 1.496e-016 -15.826 -15.825 0.001 (0) + [18O]2 1.490e-019 1.492e-019 -18.827 -18.826 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.02 -125.88 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.63 -21.13 -1.50 [14C][18O]2 + [14C]H4(g) -133.79 -136.65 -2.86 [14C]H4 + [14C]O2(g) -14.26 -15.73 -1.47 [14C]O2 + [14C]O[18O](g) -16.64 -18.43 -1.79 [14C]O[18O] + [18O]2(g) -16.54 -18.83 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.79 -12.63 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.94 -7.23 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.73 -4.53 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.62 -9.93 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.06 -123.92 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.33 -39.48 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.53 -13.43 -2.89 O2 + O[18O](g) -13.23 -16.13 -2.89 O[18O] + + +Reaction step 37. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 37 1.8500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.61e-002 + Calcite 1.58e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 9.72e-005 3.03e-006 6.05e-003 + CaCO[18O]2(s) 1.99e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 1.36e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 1.76e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 1.09e-006 3.39e-008 6.76e-005 + Ca[13C]O[18O]2(s) 2.23e-009 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 1.52e-012 4.76e-014 9.49e-011 + Ca[14C]O3(s) 2.95e-015 2.51e-017 1.84e-013 + Ca[14C]O2[18O](s) 1.82e-017 1.55e-019 1.13e-015 + Ca[14C]O[18O]2(s) 3.73e-020 3.17e-022 2.32e-018 + Ca[14C][18O]3(s) 2.55e-023 2.17e-025 1.59e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9911 permil + R(13C) 1.11276e-002 -4.7007 permil + R(14C) 1.85653e-013 15.788 pmc + R(18O) H2O(l) 1.99519e-003 -4.9926 permil + R(18O) OH- 1.92122e-003 -41.88 permil + R(18O) H3O+ 2.04132e-003 18.015 permil + R(18O) O2(aq) 1.99519e-003 -4.9926 permil + R(13C) CO2(aq) 1.10480e-002 -11.824 permil + R(14C) CO2(aq) 1.83003e-013 15.563 pmc + R(18O) CO2(aq) 2.07915e-003 36.881 permil + R(18O) HCO3- 1.99519e-003 -4.9926 permil + R(13C) HCO3- 1.11441e-002 -3.2267 permil + R(14C) HCO3- 1.86202e-013 15.835 pmc + R(18O) CO3-2 1.99519e-003 -4.9926 permil + R(13C) CO3-2 1.11281e-002 -4.6571 permil + R(14C) CO3-2 1.85667e-013 15.79 pmc + R(18O) Calcite 2.05263e-003 23.654 permil + R(13C) Calcite 1.11662e-002 -1.2524 permil + R(14C) Calcite 1.86940e-013 15.898 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2548e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -8.8818e-013 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7013e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.499e-005 6.480e-005 + [14C] 1.084e-015 1.081e-015 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.205 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.783e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.152 -124.151 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.077e-008 6.087e-008 -7.216 -7.216 0.001 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 5.818e-040 + H2 2.909e-040 2.914e-040 -39.536 -39.536 0.001 (0) +O(0) 9.803e-014 + O2 4.882e-014 4.890e-014 -13.311 -13.311 0.001 (0) + O[18O] 1.948e-016 1.951e-016 -15.710 -15.710 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.109 -126.108 0.001 (0) +[13C](4) 6.499e-005 + H[13C]O3- 5.242e-005 4.796e-005 -4.281 -4.319 -0.039 (0) + [13C]O2 1.100e-005 1.102e-005 -4.959 -4.958 0.001 (0) + CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 (0) + H[13C]O2[18O]- 1.046e-007 9.568e-008 -6.981 -7.019 -0.039 (0) + H[13C][18O]O2- 1.046e-007 9.568e-008 -6.981 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-007 9.568e-008 -6.981 -7.019 -0.039 (0) + Ca[13C]O3 6.077e-008 6.087e-008 -7.216 -7.216 0.001 (0) + [13C]O[18O] 4.575e-008 4.582e-008 -7.340 -7.339 0.001 (0) + [13C]O3-2 3.117e-008 2.184e-008 -7.506 -7.661 -0.155 (0) + CaH[13C]O[18O]O+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.208e-009 2.026e-009 -8.656 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.637e-010 3.643e-010 -9.439 -9.439 0.001 (0) + H[13C][18O]O[18O]- 2.087e-010 1.909e-010 -9.681 -9.719 -0.039 (0) + H[13C][18O]2O- 2.087e-010 1.909e-010 -9.681 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.087e-010 1.909e-010 -9.681 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.866e-010 1.307e-010 -9.729 -9.884 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.889 -136.889 0.001 (0) +[14C](4) 1.084e-015 + H[14C]O3- 8.758e-016 8.013e-016 -15.058 -15.096 -0.039 (0) + [14C]O2 1.822e-016 1.825e-016 -15.739 -15.739 0.001 (0) + CaH[14C]O3+ 1.849e-017 1.697e-017 -16.733 -16.770 -0.037 (0) + H[14C][18O]O2- 1.747e-018 1.599e-018 -17.758 -17.796 -0.039 (0) + H[14C]O[18O]O- 1.747e-018 1.599e-018 -17.758 -17.796 -0.039 (0) + H[14C]O2[18O]- 1.747e-018 1.599e-018 -17.758 -17.796 -0.039 (0) + Ca[14C]O3 1.014e-018 1.016e-018 -17.994 -17.993 0.001 (0) + [14C]O[18O] 7.578e-019 7.591e-019 -18.120 -18.120 0.001 (0) + [14C]O3-2 5.201e-019 3.644e-019 -18.284 -18.438 -0.155 (0) + CaH[14C]O2[18O]+ 3.690e-020 3.385e-020 -19.433 -19.470 -0.037 (0) + CaH[14C][18O]O2+ 3.690e-020 3.385e-020 -19.433 -19.470 -0.037 (0) + CaH[14C]O[18O]O+ 3.690e-020 3.385e-020 -19.433 -19.470 -0.037 (0) + Ca[14C]O2[18O] 6.069e-021 6.079e-021 -20.217 -20.216 0.001 (0) + H[14C][18O]O[18O]- 3.486e-021 3.190e-021 -20.458 -20.496 -0.039 (0) + H[14C]O[18O]2- 3.486e-021 3.190e-021 -20.458 -20.496 -0.039 (0) + H[14C][18O]2O- 3.486e-021 3.190e-021 -20.458 -20.496 -0.039 (0) + [14C]O2[18O]-2 3.113e-021 2.181e-021 -20.507 -20.661 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 1.952e-016 + O[18O] 1.948e-016 1.951e-016 -15.710 -15.710 0.001 (0) + [18O]2 1.943e-019 1.947e-019 -18.711 -18.711 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.25 -126.11 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.64 -21.14 -1.50 [14C][18O]2 + [14C]H4(g) -134.03 -136.89 -2.86 [14C]H4 + [14C]O2(g) -14.27 -15.74 -1.47 [14C]O2 + [14C]O[18O](g) -16.65 -18.44 -1.79 [14C]O[18O] + [18O]2(g) -16.42 -18.71 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.80 -12.64 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.95 -7.24 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.74 -4.54 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.63 -9.94 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.29 -124.15 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.39 -39.54 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.42 -13.31 -2.89 O2 + O[18O](g) -13.12 -16.01 -2.89 O[18O] + + +Reaction step 38. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 38 1.9000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.66e-002 + Calcite 1.63e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.00e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 2.06e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 1.41e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 1.82e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 1.12e-006 3.39e-008 6.76e-005 + Ca[13C]O[18O]2(s) 2.30e-009 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 1.57e-012 4.76e-014 9.49e-011 + Ca[14C]O3(s) 2.97e-015 2.40e-017 1.80e-013 + Ca[14C]O2[18O](s) 1.83e-017 1.48e-019 1.11e-015 + Ca[14C]O[18O]2(s) 3.76e-020 3.03e-022 2.27e-018 + Ca[14C][18O]3(s) 2.57e-023 2.07e-025 1.55e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9909 permil + R(13C) 1.11285e-002 -4.6269 permil + R(14C) 1.81510e-013 15.436 pmc + R(18O) H2O(l) 1.99519e-003 -4.9925 permil + R(18O) OH- 1.92122e-003 -41.88 permil + R(18O) H3O+ 2.04132e-003 18.015 permil + R(18O) O2(aq) 1.99519e-003 -4.9925 permil + R(13C) CO2(aq) 1.10488e-002 -11.75 permil + R(14C) CO2(aq) 1.78919e-013 15.216 pmc + R(18O) CO2(aq) 2.07915e-003 36.881 permil + R(18O) HCO3- 1.99519e-003 -4.9925 permil + R(13C) HCO3- 1.11450e-002 -3.1527 permil + R(14C) HCO3- 1.82046e-013 15.482 pmc + R(18O) CO3-2 1.99519e-003 -4.9925 permil + R(13C) CO3-2 1.11290e-002 -4.5833 permil + R(14C) CO3-2 1.81524e-013 15.437 pmc + R(18O) Calcite 2.05263e-003 23.654 permil + R(13C) Calcite 1.11670e-002 -1.1783 permil + R(14C) Calcite 1.82768e-013 15.543 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.261e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.7756e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.8243e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.499e-005 6.480e-005 + [14C] 1.060e-015 1.057e-015 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.242 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.768e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.446 -124.445 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.077e-008 6.087e-008 -7.216 -7.216 0.001 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 4.913e-040 + H2 2.457e-040 2.461e-040 -39.610 -39.609 0.001 (0) +O(0) 1.375e-013 + O2 6.845e-014 6.857e-014 -13.165 -13.164 0.001 (0) + O[18O] 2.732e-016 2.736e-016 -15.564 -15.563 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.402 -126.401 0.001 (0) +[13C](4) 6.499e-005 + H[13C]O3- 5.242e-005 4.796e-005 -4.280 -4.319 -0.039 (0) + [13C]O2 1.100e-005 1.102e-005 -4.959 -4.958 0.001 (0) + CaH[13C]O3+ 1.107e-006 1.015e-006 -5.956 -5.993 -0.037 (0) + H[13C][18O]O2- 1.046e-007 9.569e-008 -6.981 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-007 9.569e-008 -6.981 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.046e-007 9.569e-008 -6.981 -7.019 -0.039 (0) + Ca[13C]O3 6.077e-008 6.087e-008 -7.216 -7.216 0.001 (0) + [13C]O[18O] 4.575e-008 4.583e-008 -7.340 -7.339 0.001 (0) + [13C]O3-2 3.117e-008 2.184e-008 -7.506 -7.661 -0.155 (0) + CaH[13C][18O]O2+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.638e-010 3.644e-010 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.087e-010 1.909e-010 -9.681 -9.719 -0.039 (0) + H[13C][18O]2O- 2.087e-010 1.909e-010 -9.681 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.087e-010 1.909e-010 -9.681 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.866e-010 1.307e-010 -9.729 -9.884 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.193 -137.192 0.001 (0) +[14C](4) 1.060e-015 + H[14C]O3- 8.563e-016 7.834e-016 -15.067 -15.106 -0.039 (0) + [14C]O2 1.782e-016 1.785e-016 -15.749 -15.748 0.001 (0) + CaH[14C]O3+ 1.808e-017 1.659e-017 -16.743 -16.780 -0.037 (0) + H[14C][18O]O2- 1.708e-018 1.563e-018 -17.767 -17.806 -0.039 (0) + H[14C]O[18O]O- 1.708e-018 1.563e-018 -17.767 -17.806 -0.039 (0) + H[14C]O2[18O]- 1.708e-018 1.563e-018 -17.767 -17.806 -0.039 (0) + Ca[14C]O3 9.912e-019 9.929e-019 -18.004 -18.003 0.001 (0) + [14C]O[18O] 7.409e-019 7.421e-019 -18.130 -18.130 0.001 (0) + [14C]O3-2 5.085e-019 3.562e-019 -18.294 -18.448 -0.155 (0) + CaH[14C]O2[18O]+ 3.608e-020 3.309e-020 -19.443 -19.480 -0.037 (0) + CaH[14C][18O]O2+ 3.608e-020 3.309e-020 -19.443 -19.480 -0.037 (0) + CaH[14C]O[18O]O+ 3.608e-020 3.309e-020 -19.443 -19.480 -0.037 (0) + Ca[14C]O2[18O] 5.933e-021 5.943e-021 -20.227 -20.226 0.001 (0) + H[14C]O[18O]2- 3.409e-021 3.118e-021 -20.467 -20.506 -0.039 (0) + H[14C][18O]2O- 3.409e-021 3.118e-021 -20.467 -20.506 -0.039 (0) + H[14C][18O]O[18O]- 3.409e-021 3.118e-021 -20.467 -20.506 -0.039 (0) + [14C]O2[18O]-2 3.044e-021 2.132e-021 -20.517 -20.671 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 2.737e-016 + O[18O] 2.732e-016 2.736e-016 -15.564 -15.563 0.001 (0) + [18O]2 2.725e-019 2.729e-019 -18.565 -18.564 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.54 -126.40 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.64 -21.15 -1.50 [14C][18O]2 + [14C]H4(g) -134.33 -137.19 -2.86 [14C]H4 + [14C]O2(g) -14.28 -15.75 -1.47 [14C]O2 + [14C]O[18O](g) -16.66 -18.45 -1.79 [14C]O[18O] + [18O]2(g) -16.27 -18.56 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.81 -12.65 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.96 -7.25 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.75 -4.55 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.64 -9.95 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.58 -124.44 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.46 -39.61 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.27 -13.16 -2.89 O2 + O[18O](g) -12.97 -15.86 -2.89 O[18O] + + +Reaction step 39. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 39 1.9500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.71e-002 + Calcite 1.68e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.03e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 2.12e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 1.45e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 1.87e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 1.15e-006 3.39e-008 6.76e-005 + Ca[13C]O[18O]2(s) 2.37e-009 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 1.62e-012 4.76e-014 9.49e-011 + Ca[14C]O3(s) 3.00e-015 2.29e-017 1.76e-013 + Ca[14C]O2[18O](s) 1.85e-017 1.41e-019 1.08e-015 + Ca[14C]O[18O]2(s) 3.79e-020 2.90e-022 2.22e-018 + Ca[14C][18O]3(s) 2.59e-023 1.98e-025 1.52e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9908 permil + R(13C) 1.11293e-002 -4.5562 permil + R(14C) 1.77548e-013 15.099 pmc + R(18O) H2O(l) 1.99519e-003 -4.9923 permil + R(18O) OH- 1.92122e-003 -41.88 permil + R(18O) H3O+ 2.04132e-003 18.016 permil + R(18O) O2(aq) 1.99519e-003 -4.9923 permil + R(13C) CO2(aq) 1.10496e-002 -11.68 permil + R(14C) CO2(aq) 1.75013e-013 14.884 pmc + R(18O) CO2(aq) 2.07916e-003 36.882 permil + R(18O) HCO3- 1.99519e-003 -4.9923 permil + R(13C) HCO3- 1.11457e-002 -3.0819 permil + R(14C) HCO3- 1.78072e-013 15.144 pmc + R(18O) CO3-2 1.99519e-003 -4.9923 permil + R(13C) CO3-2 1.11297e-002 -4.5126 permil + R(14C) CO3-2 1.77561e-013 15.1 pmc + R(18O) Calcite 2.05263e-003 23.654 permil + R(13C) Calcite 1.11678e-002 -1.1074 permil + R(14C) Calcite 1.78778e-013 15.204 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.3027e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7083e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.499e-005 6.480e-005 + [14C] 1.037e-015 1.034e-015 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.263 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.777e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.619 -124.618 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.078e-008 6.088e-008 -7.216 -7.216 0.001 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 4.446e-040 + H2 2.223e-040 2.227e-040 -39.653 -39.652 0.001 (0) +O(0) 1.679e-013 + O2 8.360e-014 8.374e-014 -13.078 -13.077 0.001 (0) + O[18O] 3.336e-016 3.342e-016 -15.477 -15.476 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.576 -126.575 0.001 (0) +[13C](4) 6.499e-005 + H[13C]O3- 5.242e-005 4.796e-005 -4.280 -4.319 -0.039 (0) + [13C]O2 1.100e-005 1.102e-005 -4.958 -4.958 0.001 (0) + CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) + H[13C]O[18O]O- 1.046e-007 9.569e-008 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.046e-007 9.569e-008 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.046e-007 9.569e-008 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.078e-008 6.088e-008 -7.216 -7.216 0.001 (0) + [13C]O[18O] 4.576e-008 4.583e-008 -7.340 -7.339 0.001 (0) + [13C]O3-2 3.118e-008 2.184e-008 -7.506 -7.661 -0.155 (0) + CaH[13C]O2[18O]+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.638e-010 3.644e-010 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.087e-010 1.909e-010 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.087e-010 1.909e-010 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.087e-010 1.909e-010 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.866e-010 1.307e-010 -9.729 -9.884 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.376 -137.375 0.001 (0) +[14C](4) 1.037e-015 + H[14C]O3- 8.376e-016 7.663e-016 -15.077 -15.116 -0.039 (0) + [14C]O2 1.743e-016 1.746e-016 -15.759 -15.758 0.001 (0) + CaH[14C]O3+ 1.769e-017 1.622e-017 -16.752 -16.790 -0.037 (0) + H[14C][18O]O2- 1.671e-018 1.529e-018 -17.777 -17.816 -0.039 (0) + H[14C]O[18O]O- 1.671e-018 1.529e-018 -17.777 -17.816 -0.039 (0) + H[14C]O2[18O]- 1.671e-018 1.529e-018 -17.777 -17.816 -0.039 (0) + Ca[14C]O3 9.696e-019 9.712e-019 -18.013 -18.013 0.001 (0) + [14C]O[18O] 7.247e-019 7.259e-019 -18.140 -18.139 0.001 (0) + [14C]O3-2 4.974e-019 3.484e-019 -18.303 -18.458 -0.155 (0) + CaH[14C]O2[18O]+ 3.529e-020 3.237e-020 -19.452 -19.490 -0.037 (0) + CaH[14C][18O]O2+ 3.529e-020 3.237e-020 -19.452 -19.490 -0.037 (0) + CaH[14C]O[18O]O+ 3.529e-020 3.237e-020 -19.452 -19.490 -0.037 (0) + Ca[14C]O2[18O] 5.804e-021 5.813e-021 -20.236 -20.236 0.001 (0) + H[14C][18O]2O- 3.334e-021 3.050e-021 -20.477 -20.516 -0.039 (0) + H[14C][18O]O[18O]- 3.334e-021 3.050e-021 -20.477 -20.516 -0.039 (0) + H[14C]O[18O]2- 3.334e-021 3.050e-021 -20.477 -20.516 -0.039 (0) + [14C]O2[18O]-2 2.977e-021 2.086e-021 -20.526 -20.681 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 3.343e-016 + O[18O] 3.336e-016 3.342e-016 -15.477 -15.476 0.001 (0) + [18O]2 3.328e-019 3.333e-019 -18.478 -18.477 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.72 -126.58 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.65 -21.16 -1.50 [14C][18O]2 + [14C]H4(g) -134.52 -137.38 -2.86 [14C]H4 + [14C]O2(g) -14.29 -15.76 -1.47 [14C]O2 + [14C]O[18O](g) -16.67 -18.46 -1.79 [14C]O[18O] + [18O]2(g) -16.19 -18.48 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.82 -12.66 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.97 -7.26 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.76 -4.56 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.65 -9.96 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.76 -124.62 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.50 -39.65 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.18 -13.08 -2.89 O2 + O[18O](g) -12.88 -15.78 -2.89 O[18O] + + +Reaction step 40. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 40 2.0000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.76e-002 + Calcite 1.73e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.06e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 2.18e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 1.49e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 1.93e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 1.19e-006 3.39e-008 6.76e-005 + Ca[13C]O[18O]2(s) 2.44e-009 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 1.67e-012 4.76e-014 9.49e-011 + Ca[14C]O3(s) 3.02e-015 2.20e-017 1.72e-013 + Ca[14C]O2[18O](s) 1.86e-017 1.35e-019 1.06e-015 + Ca[14C]O[18O]2(s) 3.82e-020 2.77e-022 2.17e-018 + Ca[14C][18O]3(s) 2.61e-023 1.90e-025 1.49e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9907 permil + R(13C) 1.11300e-002 -4.4886 permil + R(14C) 1.73754e-013 14.776 pmc + R(18O) H2O(l) 1.99519e-003 -4.9922 permil + R(18O) OH- 1.92122e-003 -41.879 permil + R(18O) H3O+ 2.04133e-003 18.016 permil + R(18O) O2(aq) 1.99519e-003 -4.9922 permil + R(13C) CO2(aq) 1.10504e-002 -11.613 permil + R(14C) CO2(aq) 1.71275e-013 14.566 pmc + R(18O) CO2(aq) 2.07916e-003 36.882 permil + R(18O) HCO3- 1.99519e-003 -4.9922 permil + R(13C) HCO3- 1.11465e-002 -3.0142 permil + R(14C) HCO3- 1.74268e-013 14.82 pmc + R(18O) CO3-2 1.99519e-003 -4.9922 permil + R(13C) CO3-2 1.11305e-002 -4.445 permil + R(14C) CO3-2 1.73768e-013 14.778 pmc + R(18O) Calcite 2.05263e-003 23.654 permil + R(13C) Calcite 1.11686e-002 -1.0395 permil + R(14C) Calcite 1.74959e-013 14.879 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2521e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.4425e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7919e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.500e-005 6.481e-005 + [14C] 1.015e-015 1.012e-015 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.247 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.770e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.490 -124.489 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.078e-008 6.088e-008 -7.216 -7.216 0.001 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 4.789e-040 + H2 2.394e-040 2.398e-040 -39.621 -39.620 0.001 (0) +O(0) 1.447e-013 + O2 7.206e-014 7.218e-014 -13.142 -13.142 0.001 (0) + O[18O] 2.875e-016 2.880e-016 -15.541 -15.541 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.447 -126.446 0.001 (0) +[13C](4) 6.500e-005 + H[13C]O3- 5.243e-005 4.797e-005 -4.280 -4.319 -0.039 (0) + [13C]O2 1.100e-005 1.102e-005 -4.958 -4.958 0.001 (0) + CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) + H[13C]O2[18O]- 1.046e-007 9.570e-008 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.046e-007 9.570e-008 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-007 9.570e-008 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.078e-008 6.088e-008 -7.216 -7.216 0.001 (0) + [13C]O[18O] 4.576e-008 4.583e-008 -7.340 -7.339 0.001 (0) + [13C]O3-2 3.118e-008 2.184e-008 -7.506 -7.661 -0.155 (0) + CaH[13C]O[18O]O+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.638e-010 3.644e-010 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.087e-010 1.909e-010 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.087e-010 1.909e-010 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.087e-010 1.909e-010 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.866e-010 1.307e-010 -9.729 -9.884 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.256 -137.256 0.001 (0) +[14C](4) 1.015e-015 + H[14C]O3- 8.197e-016 7.499e-016 -15.086 -15.125 -0.039 (0) + [14C]O2 1.706e-016 1.708e-016 -15.768 -15.767 0.001 (0) + CaH[14C]O3+ 1.731e-017 1.588e-017 -16.762 -16.799 -0.037 (0) + H[14C][18O]O2- 1.635e-018 1.496e-018 -17.786 -17.825 -0.039 (0) + H[14C]O[18O]O- 1.635e-018 1.496e-018 -17.786 -17.825 -0.039 (0) + H[14C]O2[18O]- 1.635e-018 1.496e-018 -17.786 -17.825 -0.039 (0) + Ca[14C]O3 9.489e-019 9.504e-019 -18.023 -18.022 0.001 (0) + [14C]O[18O] 7.092e-019 7.104e-019 -18.149 -18.148 0.001 (0) + [14C]O3-2 4.868e-019 3.410e-019 -18.313 -18.467 -0.155 (0) + CaH[14C]O2[18O]+ 3.453e-020 3.168e-020 -19.462 -19.499 -0.037 (0) + CaH[14C][18O]O2+ 3.453e-020 3.168e-020 -19.462 -19.499 -0.037 (0) + CaH[14C]O[18O]O+ 3.453e-020 3.168e-020 -19.462 -19.499 -0.037 (0) + Ca[14C]O2[18O] 5.680e-021 5.689e-021 -20.246 -20.245 0.001 (0) + H[14C][18O]O[18O]- 3.263e-021 2.985e-021 -20.486 -20.525 -0.039 (0) + H[14C]O[18O]2- 3.263e-021 2.985e-021 -20.486 -20.525 -0.039 (0) + H[14C][18O]2O- 3.263e-021 2.985e-021 -20.486 -20.525 -0.039 (0) + [14C]O2[18O]-2 2.914e-021 2.041e-021 -20.536 -20.690 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 2.881e-016 + O[18O] 2.875e-016 2.880e-016 -15.541 -15.541 0.001 (0) + [18O]2 2.868e-019 2.873e-019 -18.542 -18.542 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.59 -126.45 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.66 -21.17 -1.50 [14C][18O]2 + [14C]H4(g) -134.40 -137.26 -2.86 [14C]H4 + [14C]O2(g) -14.30 -15.77 -1.47 [14C]O2 + [14C]O[18O](g) -16.68 -18.47 -1.79 [14C]O[18O] + [18O]2(g) -16.25 -18.54 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.83 -12.67 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.98 -7.27 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.76 -4.57 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.66 -9.97 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.63 -124.49 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.47 -39.62 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.25 -13.14 -2.89 O2 + O[18O](g) -12.95 -15.84 -2.89 O[18O] + + +Reaction step 41. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 41 2.0500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.81e-002 + Calcite 1.77e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.09e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 2.24e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 1.53e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 1.98e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 1.22e-006 3.39e-008 6.76e-005 + Ca[13C]O[18O]2(s) 2.51e-009 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 1.71e-012 4.76e-014 9.49e-011 + Ca[14C]O3(s) 3.04e-015 2.10e-017 1.68e-013 + Ca[14C]O2[18O](s) 1.87e-017 1.30e-019 1.04e-015 + Ca[14C]O[18O]2(s) 3.84e-020 2.66e-022 2.13e-018 + Ca[14C][18O]3(s) 2.63e-023 1.82e-025 1.46e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9905 permil + R(13C) 1.11307e-002 -4.4238 permil + R(14C) 1.70120e-013 14.467 pmc + R(18O) H2O(l) 1.99519e-003 -4.9921 permil + R(18O) OH- 1.92122e-003 -41.879 permil + R(18O) H3O+ 2.04133e-003 18.016 permil + R(18O) O2(aq) 1.99519e-003 -4.9921 permil + R(13C) CO2(aq) 1.10511e-002 -11.549 permil + R(14C) CO2(aq) 1.67692e-013 14.261 pmc + R(18O) CO2(aq) 2.07916e-003 36.882 permil + R(18O) HCO3- 1.99519e-003 -4.9921 permil + R(13C) HCO3- 1.11472e-002 -2.9493 permil + R(14C) HCO3- 1.70623e-013 14.51 pmc + R(18O) CO3-2 1.99519e-003 -4.9921 permil + R(13C) CO3-2 1.11312e-002 -4.3802 permil + R(14C) CO3-2 1.70133e-013 14.468 pmc + R(18O) Calcite 2.05263e-003 23.654 permil + R(13C) Calcite 1.11693e-002 -0.9745 permil + R(14C) Calcite 1.71299e-013 14.568 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2745e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -6.6613e-013 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5772e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.500e-005 6.481e-005 + [14C] 9.935e-016 9.906e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.259 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.767e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.584 -124.583 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.078e-008 6.088e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 4.538e-040 + H2 2.269e-040 2.273e-040 -39.644 -39.643 0.001 (0) +O(0) 1.611e-013 + O2 8.025e-014 8.038e-014 -13.096 -13.095 0.001 (0) + O[18O] 3.202e-016 3.207e-016 -15.495 -15.494 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.540 -126.539 0.001 (0) +[13C](4) 6.500e-005 + H[13C]O3- 5.243e-005 4.797e-005 -4.280 -4.319 -0.039 (0) + [13C]O2 1.100e-005 1.102e-005 -4.958 -4.958 0.001 (0) + CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) + H[13C][18O]O2- 1.046e-007 9.571e-008 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-007 9.571e-008 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.046e-007 9.571e-008 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.078e-008 6.088e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.576e-008 4.584e-008 -7.339 -7.339 0.001 (0) + [13C]O3-2 3.118e-008 2.184e-008 -7.506 -7.661 -0.155 (0) + CaH[13C][18O]O2+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.209e-009 2.026e-009 -8.656 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.638e-010 3.644e-010 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.866e-010 1.307e-010 -9.729 -9.884 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.359 -137.358 0.001 (0) +[14C](4) 9.935e-016 + H[14C]O3- 8.025e-016 7.342e-016 -15.096 -15.134 -0.039 (0) + [14C]O2 1.670e-016 1.673e-016 -15.777 -15.777 0.001 (0) + CaH[14C]O3+ 1.695e-017 1.555e-017 -16.771 -16.808 -0.037 (0) + H[14C][18O]O2- 1.601e-018 1.465e-018 -17.796 -17.834 -0.039 (0) + H[14C]O[18O]O- 1.601e-018 1.465e-018 -17.796 -17.834 -0.039 (0) + H[14C]O2[18O]- 1.601e-018 1.465e-018 -17.796 -17.834 -0.039 (0) + Ca[14C]O3 9.290e-019 9.306e-019 -18.032 -18.031 0.001 (0) + [14C]O[18O] 6.944e-019 6.955e-019 -18.158 -18.158 0.001 (0) + [14C]O3-2 4.766e-019 3.339e-019 -18.322 -18.476 -0.155 (0) + CaH[14C]O2[18O]+ 3.381e-020 3.102e-020 -19.471 -19.508 -0.037 (0) + CaH[14C][18O]O2+ 3.381e-020 3.102e-020 -19.471 -19.508 -0.037 (0) + CaH[14C]O[18O]O+ 3.381e-020 3.102e-020 -19.471 -19.508 -0.037 (0) + Ca[14C]O2[18O] 5.561e-021 5.570e-021 -20.255 -20.254 0.001 (0) + H[14C]O[18O]2- 3.195e-021 2.923e-021 -20.496 -20.534 -0.039 (0) + H[14C][18O]2O- 3.195e-021 2.923e-021 -20.496 -20.534 -0.039 (0) + H[14C][18O]O[18O]- 3.195e-021 2.923e-021 -20.496 -20.534 -0.039 (0) + [14C]O2[18O]-2 2.853e-021 1.998e-021 -20.545 -20.699 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 3.209e-016 + O[18O] 3.202e-016 3.207e-016 -15.495 -15.494 0.001 (0) + [18O]2 3.195e-019 3.200e-019 -18.496 -18.495 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.68 -126.54 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.67 -21.18 -1.50 [14C][18O]2 + [14C]H4(g) -134.50 -137.36 -2.86 [14C]H4 + [14C]O2(g) -14.31 -15.78 -1.47 [14C]O2 + [14C]O[18O](g) -16.69 -18.48 -1.79 [14C]O[18O] + [18O]2(g) -16.20 -18.49 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.84 -12.68 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.98 -7.28 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.77 -4.58 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.67 -9.98 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.72 -124.58 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.49 -39.64 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.20 -13.09 -2.89 O2 + O[18O](g) -12.90 -15.79 -2.89 O[18O] + + +Reaction step 42. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 42 2.1000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.86e-002 + Calcite 1.82e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.12e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 2.31e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 1.58e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 2.04e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 1.25e-006 3.39e-008 6.76e-005 + Ca[13C]O[18O]2(s) 2.58e-009 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 1.76e-012 4.76e-014 9.49e-011 + Ca[14C]O3(s) 3.06e-015 2.02e-017 1.65e-013 + Ca[14C]O2[18O](s) 1.88e-017 1.24e-019 1.02e-015 + Ca[14C]O[18O]2(s) 3.87e-020 2.55e-022 2.08e-018 + Ca[14C][18O]3(s) 2.65e-023 1.74e-025 1.43e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9904 permil + R(13C) 1.11314e-002 -4.3617 permil + R(14C) 1.66635e-013 14.171 pmc + R(18O) H2O(l) 1.99519e-003 -4.9919 permil + R(18O) OH- 1.92122e-003 -41.879 permil + R(18O) H3O+ 2.04133e-003 18.016 permil + R(18O) O2(aq) 1.99519e-003 -4.9919 permil + R(13C) CO2(aq) 1.10518e-002 -11.487 permil + R(14C) CO2(aq) 1.64256e-013 13.969 pmc + R(18O) CO2(aq) 2.07916e-003 36.882 permil + R(18O) HCO3- 1.99519e-003 -4.9919 permil + R(13C) HCO3- 1.11479e-002 -2.8871 permil + R(14C) HCO3- 1.67127e-013 14.213 pmc + R(18O) CO3-2 1.99519e-003 -4.9919 permil + R(13C) CO3-2 1.11319e-002 -4.318 permil + R(14C) CO3-2 1.66647e-013 14.172 pmc + R(18O) Calcite 2.05263e-003 23.654 permil + R(13C) Calcite 1.11700e-002 -0.91214 permil + R(14C) Calcite 1.67789e-013 14.269 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2712e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -8.8818e-013 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7263e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.501e-005 6.482e-005 + [14C] 9.731e-016 9.703e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.254 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.757e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.548 -124.547 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.079e-008 6.089e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 4.633e-040 + H2 2.316e-040 2.320e-040 -39.635 -39.634 0.001 (0) +O(0) 1.546e-013 + O2 7.699e-014 7.712e-014 -13.114 -13.113 0.001 (0) + O[18O] 3.072e-016 3.077e-016 -15.513 -15.512 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.504 -126.503 0.001 (0) +[13C](4) 6.501e-005 + H[13C]O3- 5.244e-005 4.797e-005 -4.280 -4.319 -0.039 (0) + [13C]O2 1.101e-005 1.102e-005 -4.958 -4.958 0.001 (0) + CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) + H[13C]O[18O]O- 1.046e-007 9.571e-008 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.046e-007 9.571e-008 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.046e-007 9.571e-008 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.079e-008 6.089e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.576e-008 4.584e-008 -7.339 -7.339 0.001 (0) + [13C]O3-2 3.118e-008 2.185e-008 -7.506 -7.661 -0.155 (0) + CaH[13C]O2[18O]+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.638e-010 3.644e-010 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.866e-010 1.308e-010 -9.729 -9.884 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.332 -137.331 0.001 (0) +[14C](4) 9.731e-016 + H[14C]O3- 7.861e-016 7.192e-016 -15.105 -15.143 -0.039 (0) + [14C]O2 1.636e-016 1.638e-016 -15.786 -15.786 0.001 (0) + CaH[14C]O3+ 1.660e-017 1.523e-017 -16.780 -16.817 -0.037 (0) + H[14C][18O]O2- 1.568e-018 1.435e-018 -17.805 -17.843 -0.039 (0) + H[14C]O[18O]O- 1.568e-018 1.435e-018 -17.805 -17.843 -0.039 (0) + H[14C]O2[18O]- 1.568e-018 1.435e-018 -17.805 -17.843 -0.039 (0) + Ca[14C]O3 9.100e-019 9.115e-019 -18.041 -18.040 0.001 (0) + [14C]O[18O] 6.802e-019 6.813e-019 -18.167 -18.167 0.001 (0) + [14C]O3-2 4.668e-019 3.270e-019 -18.331 -18.485 -0.155 (0) + CaH[14C]O2[18O]+ 3.312e-020 3.038e-020 -19.480 -19.517 -0.037 (0) + CaH[14C][18O]O2+ 3.312e-020 3.038e-020 -19.480 -19.517 -0.037 (0) + CaH[14C]O[18O]O+ 3.312e-020 3.038e-020 -19.480 -19.517 -0.037 (0) + Ca[14C]O2[18O] 5.447e-021 5.456e-021 -20.264 -20.263 0.001 (0) + H[14C][18O]2O- 3.129e-021 2.863e-021 -20.505 -20.543 -0.039 (0) + H[14C][18O]O[18O]- 3.129e-021 2.863e-021 -20.505 -20.543 -0.039 (0) + H[14C]O[18O]2- 3.129e-021 2.863e-021 -20.505 -20.543 -0.039 (0) + [14C]O2[18O]-2 2.794e-021 1.957e-021 -20.554 -20.708 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 3.078e-016 + O[18O] 3.072e-016 3.077e-016 -15.513 -15.512 0.001 (0) + [18O]2 3.065e-019 3.070e-019 -18.514 -18.513 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.64 -126.50 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.68 -21.19 -1.50 [14C][18O]2 + [14C]H4(g) -134.47 -137.33 -2.86 [14C]H4 + [14C]O2(g) -14.32 -15.79 -1.47 [14C]O2 + [14C]O[18O](g) -16.70 -18.49 -1.79 [14C]O[18O] + [18O]2(g) -16.22 -18.51 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.85 -12.69 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -14.99 -7.29 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.78 -4.59 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.68 -9.99 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.69 -124.55 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.48 -39.63 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.22 -13.11 -2.89 O2 + O[18O](g) -12.92 -15.81 -2.89 O[18O] + + +Reaction step 43. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 43 2.1500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.91e-002 + Calcite 1.87e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.15e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 2.37e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 1.62e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 2.09e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 1.29e-006 3.39e-008 6.76e-005 + Ca[13C]O[18O]2(s) 2.64e-009 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 1.81e-012 4.76e-014 9.50e-011 + Ca[14C]O3(s) 3.08e-015 1.94e-017 1.62e-013 + Ca[14C]O2[18O](s) 1.90e-017 1.19e-019 9.95e-016 + Ca[14C]O[18O]2(s) 3.89e-020 2.45e-022 2.04e-018 + Ca[14C][18O]3(s) 2.66e-023 1.67e-025 1.40e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9903 permil + R(13C) 1.11321e-002 -4.302 permil + R(14C) 1.63289e-013 13.886 pmc + R(18O) H2O(l) 1.99519e-003 -4.9918 permil + R(18O) OH- 1.92122e-003 -41.879 permil + R(18O) H3O+ 2.04133e-003 18.016 permil + R(18O) O2(aq) 1.99519e-003 -4.9918 permil + R(13C) CO2(aq) 1.10524e-002 -11.428 permil + R(14C) CO2(aq) 1.60959e-013 13.688 pmc + R(18O) CO2(aq) 2.07916e-003 36.882 permil + R(18O) HCO3- 1.99519e-003 -4.9918 permil + R(13C) HCO3- 1.11486e-002 -2.8273 permil + R(14C) HCO3- 1.63771e-013 13.927 pmc + R(18O) CO3-2 1.99519e-003 -4.9918 permil + R(13C) CO3-2 1.11326e-002 -4.2584 permil + R(14C) CO3-2 1.63302e-013 13.888 pmc + R(18O) Calcite 2.05263e-003 23.655 permil + R(13C) Calcite 1.11707e-002 -0.85228 permil + R(14C) Calcite 1.64421e-013 13.983 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2441e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.4425e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6983e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.501e-005 6.482e-005 + [14C] 9.536e-016 9.508e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.275 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.770e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.708 -124.708 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.079e-008 6.089e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 4.224e-040 + H2 2.112e-040 2.115e-040 -39.675 -39.675 0.001 (0) +O(0) 1.860e-013 + O2 9.263e-014 9.278e-014 -13.033 -13.033 0.001 (0) + O[18O] 3.696e-016 3.702e-016 -15.432 -15.432 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.665 -126.664 0.001 (0) +[13C](4) 6.501e-005 + H[13C]O3- 5.244e-005 4.797e-005 -4.280 -4.319 -0.039 (0) + [13C]O2 1.101e-005 1.102e-005 -4.958 -4.958 0.001 (0) + CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) + H[13C]O2[18O]- 1.046e-007 9.572e-008 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.046e-007 9.572e-008 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-007 9.572e-008 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.079e-008 6.089e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.577e-008 4.584e-008 -7.339 -7.339 0.001 (0) + [13C]O3-2 3.118e-008 2.185e-008 -7.506 -7.661 -0.155 (0) + CaH[13C]O[18O]O+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.639e-010 3.645e-010 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.087e-010 1.910e-010 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.884 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.502 -137.501 0.001 (0) +[14C](4) 9.536e-016 + H[14C]O3- 7.703e-016 7.047e-016 -15.113 -15.152 -0.039 (0) + [14C]O2 1.603e-016 1.605e-016 -15.795 -15.794 0.001 (0) + CaH[14C]O3+ 1.627e-017 1.492e-017 -16.789 -16.826 -0.037 (0) + H[14C][18O]O2- 1.537e-018 1.406e-018 -17.813 -17.852 -0.039 (0) + H[14C]O[18O]O- 1.537e-018 1.406e-018 -17.813 -17.852 -0.039 (0) + H[14C]O2[18O]- 1.537e-018 1.406e-018 -17.813 -17.852 -0.039 (0) + Ca[14C]O3 8.917e-019 8.932e-019 -18.050 -18.049 0.001 (0) + [14C]O[18O] 6.665e-019 6.676e-019 -18.176 -18.175 0.001 (0) + [14C]O3-2 4.574e-019 3.205e-019 -18.340 -18.494 -0.155 (0) + CaH[14C]O2[18O]+ 3.245e-020 2.977e-020 -19.489 -19.526 -0.037 (0) + CaH[14C][18O]O2+ 3.245e-020 2.977e-020 -19.489 -19.526 -0.037 (0) + CaH[14C]O[18O]O+ 3.245e-020 2.977e-020 -19.489 -19.526 -0.037 (0) + Ca[14C]O2[18O] 5.338e-021 5.346e-021 -20.273 -20.272 0.001 (0) + H[14C][18O]O[18O]- 3.066e-021 2.805e-021 -20.513 -20.552 -0.039 (0) + H[14C]O[18O]2- 3.066e-021 2.805e-021 -20.513 -20.552 -0.039 (0) + H[14C][18O]2O- 3.066e-021 2.805e-021 -20.513 -20.552 -0.039 (0) + [14C]O2[18O]-2 2.738e-021 1.918e-021 -20.563 -20.717 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 3.704e-016 + O[18O] 3.696e-016 3.702e-016 -15.432 -15.432 0.001 (0) + [18O]2 3.687e-019 3.693e-019 -18.433 -18.433 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.80 -126.66 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.69 -21.19 -1.50 [14C][18O]2 + [14C]H4(g) -134.64 -137.50 -2.86 [14C]H4 + [14C]O2(g) -14.33 -15.79 -1.47 [14C]O2 + [14C]O[18O](g) -16.71 -18.49 -1.79 [14C]O[18O] + [18O]2(g) -16.14 -18.43 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.85 -12.70 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.00 -7.30 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.79 -4.60 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.69 -10.00 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.85 -124.71 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.52 -39.67 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.14 -13.03 -2.89 O2 + O[18O](g) -12.84 -15.73 -2.89 O[18O] + + +Reaction step 44. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 44 2.2000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 1.96e-002 + Calcite 1.92e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.18e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 2.43e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 1.66e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 2.15e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 1.32e-006 3.39e-008 6.76e-005 + Ca[13C]O[18O]2(s) 2.71e-009 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 1.86e-012 4.76e-014 9.50e-011 + Ca[14C]O3(s) 3.10e-015 1.86e-017 1.58e-013 + Ca[14C]O2[18O](s) 1.91e-017 1.15e-019 9.76e-016 + Ca[14C]O[18O]2(s) 3.92e-020 2.35e-022 2.00e-018 + Ca[14C][18O]3(s) 2.68e-023 1.61e-025 1.37e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9901 permil + R(13C) 1.11327e-002 -4.2447 permil + R(14C) 1.60075e-013 13.613 pmc + R(18O) H2O(l) 1.99519e-003 -4.9916 permil + R(18O) OH- 1.92122e-003 -41.879 permil + R(18O) H3O+ 2.04133e-003 18.016 permil + R(18O) O2(aq) 1.99519e-003 -4.9916 permil + R(13C) CO2(aq) 1.10531e-002 -11.371 permil + R(14C) CO2(aq) 1.57791e-013 13.419 pmc + R(18O) CO2(aq) 2.07916e-003 36.882 permil + R(18O) HCO3- 1.99519e-003 -4.9916 permil + R(13C) HCO3- 1.11492e-002 -2.7699 permil + R(14C) HCO3- 1.60548e-013 13.653 pmc + R(18O) CO3-2 1.99519e-003 -4.9916 permil + R(13C) CO3-2 1.11332e-002 -4.2011 permil + R(14C) CO3-2 1.60088e-013 13.614 pmc + R(18O) Calcite 2.05263e-003 23.655 permil + R(13C) Calcite 1.11713e-002 -0.79477 permil + R(14C) Calcite 1.61185e-013 13.707 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2586e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.774e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6361e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.501e-005 6.482e-005 + [14C] 9.348e-016 9.321e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.268 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.766e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 17 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.655 -124.654 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.079e-008 6.089e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 4.355e-040 + H2 2.177e-040 2.181e-040 -39.662 -39.661 0.001 (0) +O(0) 1.750e-013 + O2 8.714e-014 8.728e-014 -13.060 -13.059 0.001 (0) + O[18O] 3.477e-016 3.483e-016 -15.459 -15.458 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.612 -126.611 0.001 (0) +[13C](4) 6.501e-005 + H[13C]O3- 5.244e-005 4.798e-005 -4.280 -4.319 -0.039 (0) + [13C]O2 1.101e-005 1.102e-005 -4.958 -4.958 0.001 (0) + CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) + H[13C][18O]O2- 1.046e-007 9.572e-008 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-007 9.572e-008 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.046e-007 9.572e-008 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.079e-008 6.089e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.577e-008 4.585e-008 -7.339 -7.339 0.001 (0) + [13C]O3-2 3.119e-008 2.185e-008 -7.506 -7.661 -0.155 (0) + CaH[13C][18O]O2+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.209e-009 2.027e-009 -8.656 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.639e-010 3.645e-010 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.457 -137.456 0.001 (0) +[14C](4) 9.348e-016 + H[14C]O3- 7.551e-016 6.909e-016 -15.122 -15.161 -0.039 (0) + [14C]O2 1.571e-016 1.574e-016 -15.804 -15.803 0.001 (0) + CaH[14C]O3+ 1.595e-017 1.463e-017 -16.797 -16.835 -0.037 (0) + H[14C][18O]O2- 1.507e-018 1.378e-018 -17.822 -17.861 -0.039 (0) + H[14C]O[18O]O- 1.507e-018 1.378e-018 -17.822 -17.861 -0.039 (0) + H[14C]O2[18O]- 1.507e-018 1.378e-018 -17.822 -17.861 -0.039 (0) + Ca[14C]O3 8.742e-019 8.756e-019 -18.058 -18.058 0.001 (0) + [14C]O[18O] 6.534e-019 6.545e-019 -18.185 -18.184 0.001 (0) + [14C]O3-2 4.484e-019 3.142e-019 -18.348 -18.503 -0.155 (0) + CaH[14C]O2[18O]+ 3.182e-020 2.919e-020 -19.497 -19.535 -0.037 (0) + CaH[14C][18O]O2+ 3.182e-020 2.919e-020 -19.497 -19.535 -0.037 (0) + CaH[14C]O[18O]O+ 3.182e-020 2.919e-020 -19.497 -19.535 -0.037 (0) + Ca[14C]O2[18O] 5.232e-021 5.241e-021 -20.281 -20.281 0.001 (0) + H[14C]O[18O]2- 3.006e-021 2.750e-021 -20.522 -20.561 -0.039 (0) + H[14C][18O]2O- 3.006e-021 2.750e-021 -20.522 -20.561 -0.039 (0) + H[14C][18O]O[18O]- 3.006e-021 2.750e-021 -20.522 -20.561 -0.039 (0) + [14C]O2[18O]-2 2.684e-021 1.880e-021 -20.571 -20.726 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.385e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 3.484e-016 + O[18O] 3.477e-016 3.483e-016 -15.459 -15.458 0.001 (0) + [18O]2 3.469e-019 3.474e-019 -18.460 -18.459 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.75 -126.61 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.70 -21.20 -1.50 [14C][18O]2 + [14C]H4(g) -134.60 -137.46 -2.86 [14C]H4 + [14C]O2(g) -14.33 -15.80 -1.47 [14C]O2 + [14C]O[18O](g) -16.72 -18.50 -1.79 [14C]O[18O] + [18O]2(g) -16.17 -18.46 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.86 -12.71 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.01 -7.31 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.80 -4.61 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.70 -10.01 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.79 -124.65 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.51 -39.66 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.17 -13.06 -2.89 O2 + O[18O](g) -12.87 -15.76 -2.89 O[18O] + + +Reaction step 45. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 45 2.2500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.01e-002 + Calcite 1.97e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.21e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 2.49e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 1.70e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 2.20e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 1.36e-006 3.39e-008 6.76e-005 + Ca[13C]O[18O]2(s) 2.78e-009 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 1.90e-012 4.76e-014 9.50e-011 + Ca[14C]O3(s) 3.12e-015 1.79e-017 1.55e-013 + Ca[14C]O2[18O](s) 1.92e-017 1.10e-019 9.57e-016 + Ca[14C]O[18O]2(s) 3.94e-020 2.26e-022 1.96e-018 + Ca[14C][18O]3(s) 2.69e-023 1.55e-025 1.34e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.99 permil + R(13C) 1.11334e-002 -4.1896 permil + R(14C) 1.56985e-013 13.35 pmc + R(18O) H2O(l) 1.99519e-003 -4.9915 permil + R(18O) OH- 1.92122e-003 -41.879 permil + R(18O) H3O+ 2.04133e-003 18.016 permil + R(18O) O2(aq) 1.99519e-003 -4.9915 permil + R(13C) CO2(aq) 1.10537e-002 -11.316 permil + R(14C) CO2(aq) 1.54745e-013 13.16 pmc + R(18O) CO2(aq) 2.07916e-003 36.882 permil + R(18O) HCO3- 1.99519e-003 -4.9915 permil + R(13C) HCO3- 1.11498e-002 -2.7148 permil + R(14C) HCO3- 1.57449e-013 13.39 pmc + R(18O) CO3-2 1.99519e-003 -4.9915 permil + R(13C) CO3-2 1.11338e-002 -4.146 permil + R(14C) CO3-2 1.56998e-013 13.351 pmc + R(18O) Calcite 2.05263e-003 23.655 permil + R(13C) Calcite 1.11719e-002 -0.73948 permil + R(14C) Calcite 1.58073e-013 13.443 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2814e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 1.3323e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7665e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.502e-005 6.483e-005 + [14C] 9.168e-016 9.141e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.240 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.764e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.428 -124.427 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.080e-008 6.090e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 4.963e-040 + H2 2.482e-040 2.486e-040 -39.605 -39.605 0.001 (0) +O(0) 1.347e-013 + O2 6.709e-014 6.720e-014 -13.173 -13.173 0.001 (0) + O[18O] 2.677e-016 2.682e-016 -15.572 -15.572 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.385 -126.384 0.001 (0) +[13C](4) 6.502e-005 + H[13C]O3- 5.244e-005 4.798e-005 -4.280 -4.319 -0.039 (0) + [13C]O2 1.101e-005 1.103e-005 -4.958 -4.958 0.001 (0) + CaH[13C]O3+ 1.107e-006 1.016e-006 -5.956 -5.993 -0.037 (0) + H[13C]O[18O]O- 1.046e-007 9.573e-008 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.046e-007 9.573e-008 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.046e-007 9.573e-008 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.080e-008 6.090e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.577e-008 4.585e-008 -7.339 -7.339 0.001 (0) + [13C]O3-2 3.119e-008 2.185e-008 -7.506 -7.661 -0.155 (0) + CaH[13C]O2[18O]+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.639e-010 3.645e-010 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.238 -137.238 0.001 (0) +[14C](4) 9.168e-016 + H[14C]O3- 7.406e-016 6.775e-016 -15.130 -15.169 -0.039 (0) + [14C]O2 1.541e-016 1.544e-016 -15.812 -15.811 0.001 (0) + CaH[14C]O3+ 1.564e-017 1.435e-017 -16.806 -16.843 -0.037 (0) + H[14C][18O]O2- 1.478e-018 1.352e-018 -17.830 -17.869 -0.039 (0) + H[14C]O[18O]O- 1.478e-018 1.352e-018 -17.830 -17.869 -0.039 (0) + H[14C]O2[18O]- 1.478e-018 1.352e-018 -17.830 -17.869 -0.039 (0) + Ca[14C]O3 8.573e-019 8.587e-019 -18.067 -18.066 0.001 (0) + [14C]O[18O] 6.408e-019 6.418e-019 -18.193 -18.193 0.001 (0) + [14C]O3-2 4.398e-019 3.081e-019 -18.357 -18.511 -0.155 (0) + CaH[14C]O2[18O]+ 3.120e-020 2.862e-020 -19.506 -19.543 -0.037 (0) + CaH[14C][18O]O2+ 3.120e-020 2.862e-020 -19.506 -19.543 -0.037 (0) + CaH[14C]O[18O]O+ 3.120e-020 2.862e-020 -19.506 -19.543 -0.037 (0) + Ca[14C]O2[18O] 5.131e-021 5.140e-021 -20.290 -20.289 0.001 (0) + H[14C][18O]2O- 2.948e-021 2.697e-021 -20.530 -20.569 -0.039 (0) + H[14C][18O]O[18O]- 2.948e-021 2.697e-021 -20.530 -20.569 -0.039 (0) + H[14C]O[18O]2- 2.948e-021 2.697e-021 -20.530 -20.569 -0.039 (0) + [14C]O2[18O]-2 2.632e-021 1.844e-021 -20.580 -20.734 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 2.683e-016 + O[18O] 2.677e-016 2.682e-016 -15.572 -15.572 0.001 (0) + [18O]2 2.671e-019 2.675e-019 -18.573 -18.573 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.52 -126.38 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.71 -21.21 -1.50 [14C][18O]2 + [14C]H4(g) -134.38 -137.24 -2.86 [14C]H4 + [14C]O2(g) -14.34 -15.81 -1.47 [14C]O2 + [14C]O[18O](g) -16.72 -18.51 -1.79 [14C]O[18O] + [18O]2(g) -16.28 -18.57 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.87 -12.72 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.02 -7.32 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.81 -4.62 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.71 -10.02 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.57 -124.43 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.45 -39.60 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.28 -13.17 -2.89 O2 + O[18O](g) -12.98 -15.87 -2.89 O[18O] + + +Reaction step 46. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 46 2.3000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.06e-002 + Calcite 2.02e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.24e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 2.55e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 1.75e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 2.26e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 1.39e-006 3.39e-008 6.76e-005 + Ca[13C]O[18O]2(s) 2.85e-009 6.95e-011 1.39e-007 + Ca[13C][18O]3(s) 1.95e-012 4.76e-014 9.50e-011 + Ca[14C]O3(s) 3.13e-015 1.72e-017 1.52e-013 + Ca[14C]O2[18O](s) 1.93e-017 1.06e-019 9.39e-016 + Ca[14C]O[18O]2(s) 3.96e-020 2.17e-022 1.93e-018 + Ca[14C][18O]3(s) 2.71e-023 1.49e-025 1.32e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9898 permil + R(13C) 1.11340e-002 -4.1366 permil + R(14C) 1.54013e-013 13.098 pmc + R(18O) H2O(l) 1.99519e-003 -4.9914 permil + R(18O) OH- 1.92122e-003 -41.879 permil + R(18O) H3O+ 2.04133e-003 18.017 permil + R(18O) O2(aq) 1.99519e-003 -4.9914 permil + R(13C) CO2(aq) 1.10543e-002 -11.264 permil + R(14C) CO2(aq) 1.51815e-013 12.911 pmc + R(18O) CO2(aq) 2.07916e-003 36.883 permil + R(18O) HCO3- 1.99519e-003 -4.9914 permil + R(13C) HCO3- 1.11504e-002 -2.6617 permil + R(14C) HCO3- 1.54468e-013 13.136 pmc + R(18O) CO3-2 1.99519e-003 -4.9914 permil + R(13C) CO3-2 1.11344e-002 -4.0929 permil + R(14C) CO3-2 1.54025e-013 13.099 pmc + R(18O) Calcite 2.05263e-003 23.655 permil + R(13C) Calcite 1.11725e-002 -0.68629 permil + R(14C) Calcite 1.55080e-013 13.188 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2816e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -6.7724e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6407e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.502e-005 6.483e-005 + [14C] 8.994e-016 8.968e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.241 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.764e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 18 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.441 -124.441 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.080e-008 6.090e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 4.926e-040 + H2 2.463e-040 2.467e-040 -39.609 -39.608 0.001 (0) +O(0) 1.368e-013 + O2 6.812e-014 6.823e-014 -13.167 -13.166 0.001 (0) + O[18O] 2.718e-016 2.723e-016 -15.566 -15.565 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.398 -126.397 0.001 (0) +[13C](4) 6.502e-005 + H[13C]O3- 5.245e-005 4.798e-005 -4.280 -4.319 -0.039 (0) + [13C]O2 1.101e-005 1.103e-005 -4.958 -4.958 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) + H[13C]O2[18O]- 1.046e-007 9.573e-008 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.046e-007 9.573e-008 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-007 9.573e-008 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.080e-008 6.090e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.577e-008 4.585e-008 -7.339 -7.339 0.001 (0) + [13C]O3-2 3.119e-008 2.185e-008 -7.506 -7.661 -0.155 (0) + CaH[13C]O[18O]O+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.639e-010 3.645e-010 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.260 -137.259 0.001 (0) +[14C](4) 8.994e-016 + H[14C]O3- 7.265e-016 6.647e-016 -15.139 -15.177 -0.039 (0) + [14C]O2 1.512e-016 1.514e-016 -15.821 -15.820 0.001 (0) + CaH[14C]O3+ 1.534e-017 1.407e-017 -16.814 -16.852 -0.037 (0) + H[14C][18O]O2- 1.450e-018 1.326e-018 -17.839 -17.877 -0.039 (0) + H[14C]O[18O]O- 1.450e-018 1.326e-018 -17.839 -17.877 -0.039 (0) + H[14C]O2[18O]- 1.450e-018 1.326e-018 -17.839 -17.877 -0.039 (0) + Ca[14C]O3 8.411e-019 8.425e-019 -18.075 -18.074 0.001 (0) + [14C]O[18O] 6.287e-019 6.297e-019 -18.202 -18.201 0.001 (0) + [14C]O3-2 4.315e-019 3.023e-019 -18.365 -18.520 -0.155 (0) + CaH[14C]O2[18O]+ 3.061e-020 2.808e-020 -19.514 -19.552 -0.037 (0) + CaH[14C][18O]O2+ 3.061e-020 2.808e-020 -19.514 -19.552 -0.037 (0) + CaH[14C]O[18O]O+ 3.061e-020 2.808e-020 -19.514 -19.552 -0.037 (0) + Ca[14C]O2[18O] 5.034e-021 5.043e-021 -20.298 -20.297 0.001 (0) + H[14C][18O]O[18O]- 2.892e-021 2.646e-021 -20.539 -20.577 -0.039 (0) + H[14C]O[18O]2- 2.892e-021 2.646e-021 -20.539 -20.577 -0.039 (0) + H[14C][18O]2O- 2.892e-021 2.646e-021 -20.539 -20.577 -0.039 (0) + [14C]O2[18O]-2 2.583e-021 1.809e-021 -20.588 -20.743 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 2.724e-016 + O[18O] 2.718e-016 2.723e-016 -15.566 -15.565 0.001 (0) + [18O]2 2.712e-019 2.716e-019 -18.567 -18.566 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.54 -126.40 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.72 -21.22 -1.50 [14C][18O]2 + [14C]H4(g) -134.40 -137.26 -2.86 [14C]H4 + [14C]O2(g) -14.35 -15.82 -1.47 [14C]O2 + [14C]O[18O](g) -16.73 -18.52 -1.79 [14C]O[18O] + [18O]2(g) -16.28 -18.57 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.88 -12.73 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.03 -7.33 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.82 -4.63 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.72 -10.03 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.58 -124.44 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.46 -39.61 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.27 -13.17 -2.89 O2 + O[18O](g) -12.97 -15.87 -2.89 O[18O] + + +Reaction step 47. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 47 2.3500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.11e-002 + Calcite 2.07e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.27e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 2.62e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 1.79e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 2.31e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 1.42e-006 3.39e-008 6.76e-005 + Ca[13C]O[18O]2(s) 2.92e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 2.00e-012 4.76e-014 9.50e-011 + Ca[14C]O3(s) 3.15e-015 1.66e-017 1.50e-013 + Ca[14C]O2[18O](s) 1.94e-017 1.02e-019 9.21e-016 + Ca[14C]O[18O]2(s) 3.98e-020 2.09e-022 1.89e-018 + Ca[14C][18O]3(s) 2.72e-023 1.43e-025 1.29e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9897 permil + R(13C) 1.11345e-002 -4.0855 permil + R(14C) 1.51151e-013 12.854 pmc + R(18O) H2O(l) 1.99519e-003 -4.9912 permil + R(18O) OH- 1.92123e-003 -41.879 permil + R(18O) H3O+ 2.04133e-003 18.017 permil + R(18O) O2(aq) 1.99519e-003 -4.9912 permil + R(13C) CO2(aq) 1.10548e-002 -11.213 permil + R(14C) CO2(aq) 1.48993e-013 12.671 pmc + R(18O) CO2(aq) 2.07916e-003 36.883 permil + R(18O) HCO3- 1.99519e-003 -4.9912 permil + R(13C) HCO3- 1.11510e-002 -2.6105 permil + R(14C) HCO3- 1.51597e-013 12.892 pmc + R(18O) CO3-2 1.99519e-003 -4.9912 permil + R(13C) CO3-2 1.11350e-002 -4.0419 permil + R(14C) CO3-2 1.51162e-013 12.855 pmc + R(18O) Calcite 2.05263e-003 23.655 permil + R(13C) Calcite 1.11731e-002 -0.63507 permil + R(14C) Calcite 1.52198e-013 12.943 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2911e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6326e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.503e-005 6.484e-005 + [14C] 8.827e-016 8.801e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.232 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.767e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.368 -124.367 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.080e-008 6.090e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.269e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 5.139e-040 + H2 2.569e-040 2.574e-040 -39.590 -39.589 0.001 (0) +O(0) 1.257e-013 + O2 6.258e-014 6.268e-014 -13.204 -13.203 0.001 (0) + O[18O] 2.497e-016 2.501e-016 -15.603 -15.602 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.324 -126.323 0.001 (0) +[13C](4) 6.503e-005 + H[13C]O3- 5.245e-005 4.798e-005 -4.280 -4.319 -0.039 (0) + [13C]O2 1.101e-005 1.103e-005 -4.958 -4.958 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) + H[13C][18O]O2- 1.046e-007 9.574e-008 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.046e-007 9.574e-008 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.046e-007 9.574e-008 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.080e-008 6.090e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.578e-008 4.585e-008 -7.339 -7.339 0.001 (0) + [13C]O3-2 3.119e-008 2.185e-008 -7.506 -7.661 -0.155 (0) + CaH[13C][18O]O2+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.639e-010 3.645e-010 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.194 -137.194 0.001 (0) +[14C](4) 8.827e-016 + H[14C]O3- 7.130e-016 6.523e-016 -15.147 -15.186 -0.039 (0) + [14C]O2 1.484e-016 1.486e-016 -15.829 -15.828 0.001 (0) + CaH[14C]O3+ 1.506e-017 1.381e-017 -16.822 -16.860 -0.037 (0) + H[14C][18O]O2- 1.423e-018 1.302e-018 -17.847 -17.886 -0.039 (0) + H[14C]O[18O]O- 1.423e-018 1.302e-018 -17.847 -17.886 -0.039 (0) + H[14C]O2[18O]- 1.423e-018 1.302e-018 -17.847 -17.886 -0.039 (0) + Ca[14C]O3 8.254e-019 8.268e-019 -18.083 -18.083 0.001 (0) + [14C]O[18O] 6.170e-019 6.180e-019 -18.210 -18.209 0.001 (0) + [14C]O3-2 4.234e-019 2.966e-019 -18.373 -18.528 -0.155 (0) + CaH[14C]O2[18O]+ 3.004e-020 2.756e-020 -19.522 -19.560 -0.037 (0) + CaH[14C][18O]O2+ 3.004e-020 2.756e-020 -19.522 -19.560 -0.037 (0) + CaH[14C]O[18O]O+ 3.004e-020 2.756e-020 -19.522 -19.560 -0.037 (0) + Ca[14C]O2[18O] 4.941e-021 4.949e-021 -20.306 -20.305 0.001 (0) + H[14C]O[18O]2- 2.838e-021 2.597e-021 -20.547 -20.586 -0.039 (0) + H[14C][18O]2O- 2.838e-021 2.597e-021 -20.547 -20.586 -0.039 (0) + H[14C][18O]O[18O]- 2.838e-021 2.597e-021 -20.547 -20.586 -0.039 (0) + [14C]O2[18O]-2 2.535e-021 1.776e-021 -20.596 -20.751 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 2.502e-016 + O[18O] 2.497e-016 2.501e-016 -15.603 -15.602 0.001 (0) + [18O]2 2.491e-019 2.495e-019 -18.604 -18.603 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.46 -126.32 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.72 -21.23 -1.50 [14C][18O]2 + [14C]H4(g) -134.33 -137.19 -2.86 [14C]H4 + [14C]O2(g) -14.36 -15.83 -1.47 [14C]O2 + [14C]O[18O](g) -16.74 -18.53 -1.79 [14C]O[18O] + [18O]2(g) -16.31 -18.60 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.89 -12.73 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.04 -7.33 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.83 -4.63 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.72 -10.03 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.51 -124.37 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.44 -39.59 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.31 -13.20 -2.89 O2 + O[18O](g) -13.01 -15.90 -2.89 O[18O] + + +Reaction step 48. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 48 2.4000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.16e-002 + Calcite 2.12e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.30e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 2.68e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 1.83e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 2.37e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 1.46e-006 3.39e-008 6.76e-005 + Ca[13C]O[18O]2(s) 2.99e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 2.05e-012 4.76e-014 9.50e-011 + Ca[14C]O3(s) 3.17e-015 1.60e-017 1.47e-013 + Ca[14C]O2[18O](s) 1.95e-017 9.83e-020 9.04e-016 + Ca[14C]O[18O]2(s) 4.00e-020 2.02e-022 1.86e-018 + Ca[14C][18O]3(s) 2.74e-023 1.38e-025 1.27e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99519e-003 -4.9896 permil + R(13C) 1.11351e-002 -4.0364 permil + R(14C) 1.48393e-013 12.62 pmc + R(18O) H2O(l) 1.99519e-003 -4.9911 permil + R(18O) OH- 1.92123e-003 -41.878 permil + R(18O) H3O+ 2.04133e-003 18.017 permil + R(18O) O2(aq) 1.99519e-003 -4.9911 permil + R(13C) CO2(aq) 1.10554e-002 -11.164 permil + R(14C) CO2(aq) 1.46275e-013 12.44 pmc + R(18O) CO2(aq) 2.07916e-003 36.883 permil + R(18O) HCO3- 1.99519e-003 -4.9911 permil + R(13C) HCO3- 1.11516e-002 -2.5613 permil + R(14C) HCO3- 1.48831e-013 12.657 pmc + R(18O) CO3-2 1.99519e-003 -4.9911 permil + R(13C) CO3-2 1.11356e-002 -3.9927 permil + R(14C) CO3-2 1.48404e-013 12.621 pmc + R(18O) Calcite 2.05263e-003 23.655 permil + R(13C) Calcite 1.11737e-002 -0.58571 permil + R(14C) Calcite 1.49421e-013 12.707 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2458e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.3299e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7222e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.503e-005 6.484e-005 + [14C] 8.666e-016 8.641e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.225 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.753e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.310 -124.310 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.081e-008 6.091e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 5.311e-040 + H2 2.655e-040 2.660e-040 -39.576 -39.575 0.001 (0) +O(0) 1.177e-013 + O2 5.860e-014 5.869e-014 -13.232 -13.231 0.001 (0) + O[18O] 2.338e-016 2.342e-016 -15.631 -15.630 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.267 -126.266 0.001 (0) +[13C](4) 6.503e-005 + H[13C]O3- 5.245e-005 4.799e-005 -4.280 -4.319 -0.039 (0) + [13C]O2 1.101e-005 1.103e-005 -4.958 -4.958 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) + H[13C]O[18O]O- 1.047e-007 9.574e-008 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-007 9.574e-008 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-007 9.574e-008 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.081e-008 6.091e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.578e-008 4.585e-008 -7.339 -7.339 0.001 (0) + [13C]O3-2 3.119e-008 2.185e-008 -7.506 -7.661 -0.155 (0) + CaH[13C]O2[18O]+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.640e-010 3.646e-010 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.145 -137.145 0.001 (0) +[14C](4) 8.666e-016 + H[14C]O3- 7.000e-016 6.404e-016 -15.155 -15.194 -0.039 (0) + [14C]O2 1.457e-016 1.459e-016 -15.837 -15.836 0.001 (0) + CaH[14C]O3+ 1.478e-017 1.356e-017 -16.830 -16.868 -0.037 (0) + H[14C][18O]O2- 1.397e-018 1.278e-018 -17.855 -17.894 -0.039 (0) + H[14C]O[18O]O- 1.397e-018 1.278e-018 -17.855 -17.894 -0.039 (0) + H[14C]O2[18O]- 1.397e-018 1.278e-018 -17.855 -17.894 -0.039 (0) + Ca[14C]O3 8.104e-019 8.117e-019 -18.091 -18.091 0.001 (0) + [14C]O[18O] 6.057e-019 6.067e-019 -18.218 -18.217 0.001 (0) + [14C]O3-2 4.157e-019 2.912e-019 -18.381 -18.536 -0.155 (0) + CaH[14C]O2[18O]+ 2.949e-020 2.706e-020 -19.530 -19.568 -0.037 (0) + CaH[14C][18O]O2+ 2.949e-020 2.706e-020 -19.530 -19.568 -0.037 (0) + CaH[14C]O[18O]O+ 2.949e-020 2.706e-020 -19.530 -19.568 -0.037 (0) + Ca[14C]O2[18O] 4.851e-021 4.859e-021 -20.314 -20.313 0.001 (0) + H[14C][18O]2O- 2.787e-021 2.549e-021 -20.555 -20.594 -0.039 (0) + H[14C][18O]O[18O]- 2.787e-021 2.549e-021 -20.555 -20.594 -0.039 (0) + H[14C]O[18O]2- 2.787e-021 2.549e-021 -20.555 -20.594 -0.039 (0) + [14C]O2[18O]-2 2.488e-021 1.743e-021 -20.604 -20.759 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 2.343e-016 + O[18O] 2.338e-016 2.342e-016 -15.631 -15.630 0.001 (0) + [18O]2 2.333e-019 2.336e-019 -18.632 -18.631 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.41 -126.27 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.73 -21.24 -1.50 [14C][18O]2 + [14C]H4(g) -134.28 -137.14 -2.86 [14C]H4 + [14C]O2(g) -14.37 -15.84 -1.47 [14C]O2 + [14C]O[18O](g) -16.75 -18.54 -1.79 [14C]O[18O] + [18O]2(g) -16.34 -18.63 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.90 -12.74 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.04 -7.34 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.83 -4.64 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.73 -10.04 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.45 -124.31 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.43 -39.58 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.34 -13.23 -2.89 O2 + O[18O](g) -13.04 -15.93 -2.89 O[18O] + + +Reaction step 49. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 49 2.4500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.21e-002 + Calcite 2.17e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.33e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 2.74e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 1.87e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 2.42e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 1.49e-006 3.39e-008 6.76e-005 + Ca[13C]O[18O]2(s) 3.06e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 2.09e-012 4.76e-014 9.50e-011 + Ca[14C]O3(s) 3.18e-015 1.54e-017 1.44e-013 + Ca[14C]O2[18O](s) 1.96e-017 9.48e-020 8.88e-016 + Ca[14C]O[18O]2(s) 4.02e-020 1.95e-022 1.82e-018 + Ca[14C][18O]3(s) 2.75e-023 1.33e-025 1.25e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9894 permil + R(13C) 1.11356e-002 -3.9889 permil + R(14C) 1.45734e-013 12.394 pmc + R(18O) H2O(l) 1.99519e-003 -4.9909 permil + R(18O) OH- 1.92123e-003 -41.878 permil + R(18O) H3O+ 2.04133e-003 18.017 permil + R(18O) O2(aq) 1.99519e-003 -4.9909 permil + R(13C) CO2(aq) 1.10559e-002 -11.117 permil + R(14C) CO2(aq) 1.43654e-013 12.217 pmc + R(18O) CO2(aq) 2.07916e-003 36.883 permil + R(18O) HCO3- 1.99519e-003 -4.9909 permil + R(13C) HCO3- 1.11521e-002 -2.5138 permil + R(14C) HCO3- 1.46164e-013 12.43 pmc + R(18O) CO3-2 1.99519e-003 -4.9909 permil + R(13C) CO3-2 1.11361e-002 -3.9453 permil + R(14C) CO3-2 1.45745e-013 12.394 pmc + R(18O) Calcite 2.05263e-003 23.655 permil + R(13C) Calcite 1.11742e-002 -0.53813 permil + R(14C) Calcite 1.46744e-013 12.479 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2453e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.2196e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7544e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.503e-005 6.484e-005 + [14C] 8.511e-016 8.486e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.236 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.755e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.402 -124.401 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.081e-008 6.091e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 5.038e-040 + H2 2.519e-040 2.523e-040 -39.599 -39.598 0.001 (0) +O(0) 1.307e-013 + O2 6.510e-014 6.521e-014 -13.186 -13.186 0.001 (0) + O[18O] 2.598e-016 2.602e-016 -15.585 -15.585 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.358 -126.358 0.001 (0) +[13C](4) 6.503e-005 + H[13C]O3- 5.245e-005 4.799e-005 -4.280 -4.319 -0.039 (0) + [13C]O2 1.101e-005 1.103e-005 -4.958 -4.958 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) + H[13C]O2[18O]- 1.047e-007 9.575e-008 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-007 9.575e-008 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-007 9.575e-008 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.081e-008 6.091e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.578e-008 4.586e-008 -7.339 -7.339 0.001 (0) + [13C]O3-2 3.119e-008 2.185e-008 -7.506 -7.660 -0.155 (0) + CaH[13C]O[18O]O+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.640e-010 3.646e-010 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.245 -137.244 0.001 (0) +[14C](4) 8.511e-016 + H[14C]O3- 6.875e-016 6.290e-016 -15.163 -15.201 -0.039 (0) + [14C]O2 1.431e-016 1.433e-016 -15.845 -15.844 0.001 (0) + CaH[14C]O3+ 1.452e-017 1.332e-017 -16.838 -16.876 -0.037 (0) + H[14C][18O]O2- 1.372e-018 1.255e-018 -17.863 -17.901 -0.039 (0) + H[14C]O[18O]O- 1.372e-018 1.255e-018 -17.863 -17.901 -0.039 (0) + H[14C]O2[18O]- 1.372e-018 1.255e-018 -17.863 -17.901 -0.039 (0) + Ca[14C]O3 7.959e-019 7.972e-019 -18.099 -18.098 0.001 (0) + [14C]O[18O] 5.949e-019 5.958e-019 -18.226 -18.225 0.001 (0) + [14C]O3-2 4.083e-019 2.860e-019 -18.389 -18.544 -0.155 (0) + CaH[14C]O2[18O]+ 2.897e-020 2.657e-020 -19.538 -19.576 -0.037 (0) + CaH[14C][18O]O2+ 2.897e-020 2.657e-020 -19.538 -19.576 -0.037 (0) + CaH[14C]O[18O]O+ 2.897e-020 2.657e-020 -19.538 -19.576 -0.037 (0) + Ca[14C]O2[18O] 4.764e-021 4.772e-021 -20.322 -20.321 0.001 (0) + H[14C][18O]O[18O]- 2.737e-021 2.504e-021 -20.563 -20.601 -0.039 (0) + H[14C]O[18O]2- 2.737e-021 2.504e-021 -20.563 -20.601 -0.039 (0) + H[14C][18O]2O- 2.737e-021 2.504e-021 -20.563 -20.601 -0.039 (0) + [14C]O2[18O]-2 2.444e-021 1.712e-021 -20.612 -20.767 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 2.603e-016 + O[18O] 2.598e-016 2.602e-016 -15.585 -15.585 0.001 (0) + [18O]2 2.591e-019 2.596e-019 -18.586 -18.586 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.50 -126.36 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.74 -21.24 -1.50 [14C][18O]2 + [14C]H4(g) -134.38 -137.24 -2.86 [14C]H4 + [14C]O2(g) -14.38 -15.84 -1.47 [14C]O2 + [14C]O[18O](g) -16.76 -18.54 -1.79 [14C]O[18O] + [18O]2(g) -16.30 -18.59 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.90 -12.75 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.05 -7.35 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.84 -4.65 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.74 -10.05 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.54 -124.40 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.45 -39.60 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.29 -13.19 -2.89 O2 + O[18O](g) -12.99 -15.89 -2.89 O[18O] + + +Reaction step 50. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 50 2.5000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.26e-002 + Calcite 2.22e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.37e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 2.80e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 1.92e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 2.48e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 1.53e-006 3.39e-008 6.76e-005 + Ca[13C]O[18O]2(s) 3.13e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 2.14e-012 4.76e-014 9.50e-011 + Ca[14C]O3(s) 3.20e-015 1.48e-017 1.42e-013 + Ca[14C]O2[18O](s) 1.97e-017 9.14e-020 8.73e-016 + Ca[14C]O[18O]2(s) 4.04e-020 1.88e-022 1.79e-018 + Ca[14C][18O]3(s) 2.76e-023 1.28e-025 1.23e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9893 permil + R(13C) 1.11361e-002 -3.9432 permil + R(14C) 1.43168e-013 12.175 pmc + R(18O) H2O(l) 1.99519e-003 -4.9908 permil + R(18O) OH- 1.92123e-003 -41.878 permil + R(18O) H3O+ 2.04133e-003 18.017 permil + R(18O) O2(aq) 1.99519e-003 -4.9908 permil + R(13C) CO2(aq) 1.10564e-002 -11.072 permil + R(14C) CO2(aq) 1.41125e-013 12.002 pmc + R(18O) CO2(aq) 2.07916e-003 36.883 permil + R(18O) HCO3- 1.99519e-003 -4.9908 permil + R(13C) HCO3- 1.11526e-002 -2.468 permil + R(14C) HCO3- 1.43591e-013 12.211 pmc + R(18O) CO3-2 1.99519e-003 -4.9908 permil + R(13C) CO3-2 1.11366e-002 -3.8995 permil + R(14C) CO3-2 1.43179e-013 12.176 pmc + R(18O) Calcite 2.05263e-003 23.656 permil + R(13C) Calcite 1.11747e-002 -0.49222 permil + R(14C) Calcite 1.44161e-013 12.26 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2577e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.4417e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7867e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.503e-005 6.484e-005 + [14C] 8.361e-016 8.337e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.244 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.770e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.462 -124.462 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.975e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.081e-008 6.091e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 4.866e-040 + H2 2.433e-040 2.437e-040 -39.614 -39.613 0.001 (0) +O(0) 1.401e-013 + O2 6.979e-014 6.991e-014 -13.156 -13.155 0.001 (0) + O[18O] 2.785e-016 2.790e-016 -15.555 -15.554 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.419 -126.418 0.001 (0) +[13C](4) 6.503e-005 + H[13C]O3- 5.246e-005 4.799e-005 -4.280 -4.319 -0.039 (0) + [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) + H[13C][18O]O2- 1.047e-007 9.575e-008 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-007 9.575e-008 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-007 9.575e-008 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.081e-008 6.091e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.578e-008 4.586e-008 -7.339 -7.339 0.001 (0) + [13C]O3-2 3.120e-008 2.185e-008 -7.506 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.640e-010 3.646e-010 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.088e-010 1.910e-010 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.313 -137.312 0.001 (0) +[14C](4) 8.361e-016 + H[14C]O3- 6.754e-016 6.179e-016 -15.170 -15.209 -0.039 (0) + [14C]O2 1.405e-016 1.408e-016 -15.852 -15.852 0.001 (0) + CaH[14C]O3+ 1.426e-017 1.308e-017 -16.846 -16.883 -0.037 (0) + H[14C][18O]O2- 1.348e-018 1.233e-018 -17.870 -17.909 -0.039 (0) + H[14C]O[18O]O- 1.348e-018 1.233e-018 -17.870 -17.909 -0.039 (0) + H[14C]O2[18O]- 1.348e-018 1.233e-018 -17.870 -17.909 -0.039 (0) + Ca[14C]O3 7.818e-019 7.831e-019 -18.107 -18.106 0.001 (0) + [14C]O[18O] 5.844e-019 5.853e-019 -18.233 -18.233 0.001 (0) + [14C]O3-2 4.011e-019 2.810e-019 -18.397 -18.551 -0.155 (0) + CaH[14C]O2[18O]+ 2.846e-020 2.610e-020 -19.546 -19.583 -0.037 (0) + CaH[14C][18O]O2+ 2.846e-020 2.610e-020 -19.546 -19.583 -0.037 (0) + CaH[14C]O[18O]O+ 2.846e-020 2.610e-020 -19.546 -19.583 -0.037 (0) + Ca[14C]O2[18O] 4.680e-021 4.688e-021 -20.330 -20.329 0.001 (0) + H[14C]O[18O]2- 2.689e-021 2.460e-021 -20.570 -20.609 -0.039 (0) + H[14C][18O]2O- 2.689e-021 2.460e-021 -20.570 -20.609 -0.039 (0) + H[14C][18O]O[18O]- 2.689e-021 2.460e-021 -20.570 -20.609 -0.039 (0) + [14C]O2[18O]-2 2.401e-021 1.682e-021 -20.620 -20.774 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 2.791e-016 + O[18O] 2.785e-016 2.790e-016 -15.555 -15.554 0.001 (0) + [18O]2 2.778e-019 2.783e-019 -18.556 -18.556 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.56 -126.42 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.75 -21.25 -1.50 [14C][18O]2 + [14C]H4(g) -134.45 -137.31 -2.86 [14C]H4 + [14C]O2(g) -14.38 -15.85 -1.47 [14C]O2 + [14C]O[18O](g) -16.76 -18.55 -1.79 [14C]O[18O] + [18O]2(g) -16.27 -18.56 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.91 -12.76 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.06 -7.36 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.85 -4.66 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.75 -10.06 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.60 -124.46 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.46 -39.61 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.26 -13.16 -2.89 O2 + O[18O](g) -12.96 -15.86 -2.89 O[18O] + + +Reaction step 51. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 51 2.5500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.31e-002 + Calcite 2.27e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.40e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 2.86e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 1.96e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 2.53e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 1.56e-006 3.39e-008 6.76e-005 + Ca[13C]O[18O]2(s) 3.20e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 2.19e-012 4.76e-014 9.50e-011 + Ca[14C]O3(s) 3.21e-015 1.43e-017 1.39e-013 + Ca[14C]O2[18O](s) 1.98e-017 8.83e-020 8.57e-016 + Ca[14C]O[18O]2(s) 4.06e-020 1.81e-022 1.76e-018 + Ca[14C][18O]3(s) 2.78e-023 1.24e-025 1.20e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9891 permil + R(13C) 1.11366e-002 -3.899 permil + R(14C) 1.40692e-013 11.965 pmc + R(18O) H2O(l) 1.99519e-003 -4.9907 permil + R(18O) OH- 1.92123e-003 -41.878 permil + R(18O) H3O+ 2.04133e-003 18.017 permil + R(18O) O2(aq) 1.99519e-003 -4.9907 permil + R(13C) CO2(aq) 1.10569e-002 -11.028 permil + R(14C) CO2(aq) 1.38684e-013 11.794 pmc + R(18O) CO2(aq) 2.07916e-003 36.883 permil + R(18O) HCO3- 1.99519e-003 -4.9907 permil + R(13C) HCO3- 1.11531e-002 -2.4237 permil + R(14C) HCO3- 1.41107e-013 12 pmc + R(18O) CO3-2 1.99519e-003 -4.9907 permil + R(13C) CO3-2 1.11371e-002 -3.8554 permil + R(14C) CO3-2 1.40703e-013 11.966 pmc + R(18O) Calcite 2.05263e-003 23.656 permil + R(13C) Calcite 1.11752e-002 -0.44789 permil + R(14C) Calcite 1.41667e-013 12.048 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2171e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.3299e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.746e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.504e-005 6.485e-005 + [14C] 8.216e-016 8.192e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.246 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.777e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.484 -124.483 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.082e-008 6.092e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 4.807e-040 + H2 2.403e-040 2.407e-040 -39.619 -39.618 0.001 (0) +O(0) 1.436e-013 + O2 7.152e-014 7.164e-014 -13.146 -13.145 0.001 (0) + O[18O] 2.854e-016 2.859e-016 -15.545 -15.544 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.440 -126.439 0.001 (0) +[13C](4) 6.504e-005 + H[13C]O3- 5.246e-005 4.799e-005 -4.280 -4.319 -0.039 (0) + [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) + H[13C]O[18O]O- 1.047e-007 9.576e-008 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-007 9.576e-008 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-007 9.576e-008 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.082e-008 6.092e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.579e-008 4.586e-008 -7.339 -7.339 0.001 (0) + [13C]O3-2 3.120e-008 2.186e-008 -7.506 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.210e-009 2.027e-009 -8.656 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.640e-010 3.646e-010 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.342 -137.341 0.001 (0) +[14C](4) 8.216e-016 + H[14C]O3- 6.637e-016 6.072e-016 -15.178 -15.217 -0.039 (0) + [14C]O2 1.381e-016 1.383e-016 -15.860 -15.859 0.001 (0) + CaH[14C]O3+ 1.402e-017 1.286e-017 -16.853 -16.891 -0.037 (0) + H[14C][18O]O2- 1.324e-018 1.211e-018 -17.878 -17.917 -0.039 (0) + H[14C]O[18O]O- 1.324e-018 1.211e-018 -17.878 -17.917 -0.039 (0) + H[14C]O2[18O]- 1.324e-018 1.211e-018 -17.878 -17.917 -0.039 (0) + Ca[14C]O3 7.683e-019 7.696e-019 -18.114 -18.114 0.001 (0) + [14C]O[18O] 5.743e-019 5.752e-019 -18.241 -18.240 0.001 (0) + [14C]O3-2 3.941e-019 2.761e-019 -18.404 -18.559 -0.155 (0) + CaH[14C]O2[18O]+ 2.796e-020 2.565e-020 -19.553 -19.591 -0.037 (0) + CaH[14C][18O]O2+ 2.796e-020 2.565e-020 -19.553 -19.591 -0.037 (0) + CaH[14C]O[18O]O+ 2.796e-020 2.565e-020 -19.553 -19.591 -0.037 (0) + Ca[14C]O2[18O] 4.599e-021 4.606e-021 -20.337 -20.337 0.001 (0) + H[14C][18O]2O- 2.642e-021 2.417e-021 -20.578 -20.617 -0.039 (0) + H[14C][18O]O[18O]- 2.642e-021 2.417e-021 -20.578 -20.617 -0.039 (0) + H[14C]O[18O]2- 2.642e-021 2.417e-021 -20.578 -20.617 -0.039 (0) + [14C]O2[18O]-2 2.359e-021 1.653e-021 -20.627 -20.782 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 2.860e-016 + O[18O] 2.854e-016 2.859e-016 -15.545 -15.544 0.001 (0) + [18O]2 2.847e-019 2.852e-019 -18.546 -18.545 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.58 -126.44 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.76 -21.26 -1.50 [14C][18O]2 + [14C]H4(g) -134.48 -137.34 -2.86 [14C]H4 + [14C]O2(g) -14.39 -15.86 -1.47 [14C]O2 + [14C]O[18O](g) -16.77 -18.56 -1.79 [14C]O[18O] + [18O]2(g) -16.25 -18.54 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.92 -12.76 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.07 -7.36 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.86 -4.66 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.75 -10.06 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.62 -124.48 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.47 -39.62 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.25 -13.14 -2.89 O2 + O[18O](g) -12.95 -15.84 -2.89 O[18O] + + +Reaction step 52. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 52 2.6000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.36e-002 + Calcite 2.32e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.43e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 2.93e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 2.00e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 2.59e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 1.59e-006 3.39e-008 6.76e-005 + Ca[13C]O[18O]2(s) 3.27e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 2.24e-012 4.76e-014 9.50e-011 + Ca[14C]O3(s) 3.22e-015 1.38e-017 1.37e-013 + Ca[14C]O2[18O](s) 1.99e-017 8.53e-020 8.43e-016 + Ca[14C]O[18O]2(s) 4.08e-020 1.75e-022 1.73e-018 + Ca[14C][18O]3(s) 2.79e-023 1.20e-025 1.18e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.989 permil + R(13C) 1.11371e-002 -3.8563 permil + R(14C) 1.38299e-013 11.761 pmc + R(18O) H2O(l) 1.99519e-003 -4.9905 permil + R(18O) OH- 1.92123e-003 -41.878 permil + R(18O) H3O+ 2.04133e-003 18.017 permil + R(18O) O2(aq) 1.99519e-003 -4.9905 permil + R(13C) CO2(aq) 1.10574e-002 -10.985 permil + R(14C) CO2(aq) 1.36326e-013 11.593 pmc + R(18O) CO2(aq) 2.07916e-003 36.883 permil + R(18O) HCO3- 1.99519e-003 -4.9905 permil + R(13C) HCO3- 1.11536e-002 -2.381 permil + R(14C) HCO3- 1.38708e-013 11.796 pmc + R(18O) CO3-2 1.99519e-003 -4.9905 permil + R(13C) CO3-2 1.11376e-002 -3.8127 permil + R(14C) CO3-2 1.38310e-013 11.762 pmc + R(18O) Calcite 2.05263e-003 23.656 permil + R(13C) Calcite 1.11757e-002 -0.40507 permil + R(14C) Calcite 1.39258e-013 11.843 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2562e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.9984e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6303e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.504e-005 6.485e-005 + [14C] 8.077e-016 8.053e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.254 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.796e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.543 -124.542 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.082e-008 6.092e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 4.645e-040 + H2 2.323e-040 2.326e-040 -39.634 -39.633 0.001 (0) +O(0) 1.538e-013 + O2 7.659e-014 7.672e-014 -13.116 -13.115 0.001 (0) + O[18O] 3.056e-016 3.061e-016 -15.515 -15.514 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.499 -126.499 0.001 (0) +[13C](4) 6.504e-005 + H[13C]O3- 5.246e-005 4.800e-005 -4.280 -4.319 -0.039 (0) + [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) + H[13C]O2[18O]- 1.047e-007 9.576e-008 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-007 9.576e-008 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-007 9.576e-008 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.082e-008 6.092e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.579e-008 4.586e-008 -7.339 -7.339 0.001 (0) + [13C]O3-2 3.120e-008 2.186e-008 -7.506 -7.660 -0.155 (0) + CaH[13C]O[18O]O+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.640e-010 3.646e-010 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.409 -137.408 0.001 (0) +[14C](4) 8.077e-016 + H[14C]O3- 6.524e-016 5.969e-016 -15.185 -15.224 -0.039 (0) + [14C]O2 1.358e-016 1.360e-016 -15.867 -15.867 0.001 (0) + CaH[14C]O3+ 1.378e-017 1.264e-017 -16.861 -16.898 -0.037 (0) + H[14C][18O]O2- 1.302e-018 1.191e-018 -17.885 -17.924 -0.039 (0) + H[14C]O[18O]O- 1.302e-018 1.191e-018 -17.885 -17.924 -0.039 (0) + H[14C]O2[18O]- 1.302e-018 1.191e-018 -17.885 -17.924 -0.039 (0) + Ca[14C]O3 7.553e-019 7.565e-019 -18.122 -18.121 0.001 (0) + [14C]O[18O] 5.645e-019 5.654e-019 -18.248 -18.248 0.001 (0) + [14C]O3-2 3.874e-019 2.714e-019 -18.412 -18.566 -0.155 (0) + CaH[14C]O2[18O]+ 2.749e-020 2.522e-020 -19.561 -19.598 -0.037 (0) + CaH[14C][18O]O2+ 2.749e-020 2.522e-020 -19.561 -19.598 -0.037 (0) + CaH[14C]O[18O]O+ 2.749e-020 2.522e-020 -19.561 -19.598 -0.037 (0) + Ca[14C]O2[18O] 4.521e-021 4.528e-021 -20.345 -20.344 0.001 (0) + H[14C][18O]O[18O]- 2.597e-021 2.376e-021 -20.586 -20.624 -0.039 (0) + H[14C]O[18O]2- 2.597e-021 2.376e-021 -20.586 -20.624 -0.039 (0) + H[14C][18O]2O- 2.597e-021 2.376e-021 -20.586 -20.624 -0.039 (0) + [14C]O2[18O]-2 2.319e-021 1.625e-021 -20.635 -20.789 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 3.062e-016 + O[18O] 3.056e-016 3.061e-016 -15.515 -15.514 0.001 (0) + [18O]2 3.049e-019 3.054e-019 -18.516 -18.515 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.64 -126.50 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.76 -21.27 -1.50 [14C][18O]2 + [14C]H4(g) -134.55 -137.41 -2.86 [14C]H4 + [14C]O2(g) -14.40 -15.87 -1.47 [14C]O2 + [14C]O[18O](g) -16.78 -18.57 -1.79 [14C]O[18O] + [18O]2(g) -16.22 -18.52 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.93 -12.77 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.07 -7.37 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.86 -4.67 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.76 -10.07 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.68 -124.54 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.48 -39.63 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.22 -13.12 -2.89 O2 + O[18O](g) -12.92 -15.82 -2.89 O[18O] + + +Reaction step 53. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 53 2.6500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.41e-002 + Calcite 2.36e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.46e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 2.99e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 2.04e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 2.64e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 1.63e-006 3.39e-008 6.76e-005 + Ca[13C]O[18O]2(s) 3.34e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 2.29e-012 4.76e-014 9.50e-011 + Ca[14C]O3(s) 3.24e-015 1.34e-017 1.35e-013 + Ca[14C]O2[18O](s) 1.99e-017 8.24e-020 8.29e-016 + Ca[14C]O[18O]2(s) 4.09e-020 1.69e-022 1.70e-018 + Ca[14C][18O]3(s) 2.80e-023 1.16e-025 1.16e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9889 permil + R(13C) 1.11375e-002 -3.8151 permil + R(14C) 1.35987e-013 11.565 pmc + R(18O) H2O(l) 1.99519e-003 -4.9904 permil + R(18O) OH- 1.92123e-003 -41.878 permil + R(18O) H3O+ 2.04133e-003 18.018 permil + R(18O) O2(aq) 1.99519e-003 -4.9904 permil + R(13C) CO2(aq) 1.10578e-002 -10.944 permil + R(14C) CO2(aq) 1.34046e-013 11.4 pmc + R(18O) CO2(aq) 2.07916e-003 36.884 permil + R(18O) HCO3- 1.99519e-003 -4.9904 permil + R(13C) HCO3- 1.11540e-002 -2.3397 permil + R(14C) HCO3- 1.36389e-013 11.599 pmc + R(18O) CO3-2 1.99519e-003 -4.9904 permil + R(13C) CO3-2 1.11380e-002 -3.7714 permil + R(14C) CO3-2 1.35998e-013 11.566 pmc + R(18O) Calcite 2.05263e-003 23.656 permil + R(13C) Calcite 1.11761e-002 -0.36369 permil + R(14C) Calcite 1.36930e-013 11.645 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2775e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.4425e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.648e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.504e-005 6.485e-005 + [14C] 7.942e-016 7.918e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.213 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.790e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.213 -124.212 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.082e-008 6.092e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 5.617e-040 + H2 2.808e-040 2.813e-040 -39.552 -39.551 0.001 (0) +O(0) 1.052e-013 + O2 5.238e-014 5.247e-014 -13.281 -13.280 0.001 (0) + O[18O] 2.090e-016 2.094e-016 -15.680 -15.679 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.169 -126.169 0.001 (0) +[13C](4) 6.504e-005 + H[13C]O3- 5.246e-005 4.800e-005 -4.280 -4.319 -0.039 (0) + [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.016e-006 -5.956 -5.993 -0.037 (0) + H[13C][18O]O2- 1.047e-007 9.576e-008 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-007 9.576e-008 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-007 9.576e-008 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.082e-008 6.092e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.579e-008 4.586e-008 -7.339 -7.339 0.001 (0) + [13C]O3-2 3.120e-008 2.186e-008 -7.506 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.640e-010 3.646e-010 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.088e-010 1.911e-010 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.867e-010 1.308e-010 -9.729 -9.883 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.086 -137.085 0.001 (0) +[14C](4) 7.942e-016 + H[14C]O3- 6.415e-016 5.869e-016 -15.193 -15.231 -0.039 (0) + [14C]O2 1.335e-016 1.337e-016 -15.875 -15.874 0.001 (0) + CaH[14C]O3+ 1.355e-017 1.243e-017 -16.868 -16.906 -0.037 (0) + H[14C][18O]O2- 1.280e-018 1.171e-018 -17.893 -17.931 -0.039 (0) + H[14C]O[18O]O- 1.280e-018 1.171e-018 -17.893 -17.931 -0.039 (0) + H[14C]O2[18O]- 1.280e-018 1.171e-018 -17.893 -17.931 -0.039 (0) + Ca[14C]O3 7.426e-019 7.439e-019 -18.129 -18.129 0.001 (0) + [14C]O[18O] 5.551e-019 5.560e-019 -18.256 -18.255 0.001 (0) + [14C]O3-2 3.810e-019 2.669e-019 -18.419 -18.574 -0.155 (0) + CaH[14C]O2[18O]+ 2.703e-020 2.479e-020 -19.568 -19.606 -0.037 (0) + CaH[14C][18O]O2+ 2.703e-020 2.479e-020 -19.568 -19.606 -0.037 (0) + CaH[14C]O[18O]O+ 2.703e-020 2.479e-020 -19.568 -19.606 -0.037 (0) + Ca[14C]O2[18O] 4.445e-021 4.452e-021 -20.352 -20.351 0.001 (0) + H[14C]O[18O]2- 2.554e-021 2.336e-021 -20.593 -20.631 -0.039 (0) + H[14C][18O]2O- 2.554e-021 2.336e-021 -20.593 -20.631 -0.039 (0) + H[14C][18O]O[18O]- 2.554e-021 2.336e-021 -20.593 -20.631 -0.039 (0) + [14C]O2[18O]-2 2.280e-021 1.597e-021 -20.642 -20.797 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 2.095e-016 + O[18O] 2.090e-016 2.094e-016 -15.680 -15.679 0.001 (0) + [18O]2 2.085e-019 2.089e-019 -18.681 -18.680 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.31 -126.17 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.77 -21.27 -1.50 [14C][18O]2 + [14C]H4(g) -134.23 -137.09 -2.86 [14C]H4 + [14C]O2(g) -14.41 -15.87 -1.47 [14C]O2 + [14C]O[18O](g) -16.79 -18.57 -1.79 [14C]O[18O] + [18O]2(g) -16.39 -18.68 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.93 -12.78 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.08 -7.38 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.87 -4.68 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.77 -10.08 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.35 -124.21 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.40 -39.55 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.39 -13.28 -2.89 O2 + O[18O](g) -13.09 -15.98 -2.89 O[18O] + + +Reaction step 54. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 54 2.7000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.46e-002 + Calcite 2.41e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.49e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 3.05e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 2.09e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 2.70e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 1.66e-006 3.39e-008 6.76e-005 + Ca[13C]O[18O]2(s) 3.41e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 2.33e-012 4.76e-014 9.50e-011 + Ca[14C]O3(s) 3.25e-015 1.29e-017 1.32e-013 + Ca[14C]O2[18O](s) 2.00e-017 7.97e-020 8.15e-016 + Ca[14C]O[18O]2(s) 4.11e-020 1.64e-022 1.67e-018 + Ca[14C][18O]3(s) 2.81e-023 1.12e-025 1.14e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9887 permil + R(13C) 1.11380e-002 -3.7752 permil + R(14C) 1.33751e-013 11.374 pmc + R(18O) H2O(l) 1.99519e-003 -4.9903 permil + R(18O) OH- 1.92123e-003 -41.878 permil + R(18O) H3O+ 2.04133e-003 18.018 permil + R(18O) O2(aq) 1.99519e-003 -4.9903 permil + R(13C) CO2(aq) 1.10583e-002 -10.905 permil + R(14C) CO2(aq) 1.31842e-013 11.212 pmc + R(18O) CO2(aq) 2.07916e-003 36.884 permil + R(18O) HCO3- 1.99519e-003 -4.9903 permil + R(13C) HCO3- 1.11545e-002 -2.2998 permil + R(14C) HCO3- 1.34146e-013 11.408 pmc + R(18O) CO3-2 1.99519e-003 -4.9903 permil + R(13C) CO3-2 1.11385e-002 -3.7315 permil + R(14C) CO3-2 1.33761e-013 11.375 pmc + R(18O) Calcite 2.05264e-003 23.656 permil + R(13C) Calcite 1.11766e-002 -0.32366 permil + R(14C) Calcite 1.34678e-013 11.453 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2482e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.9984e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6832e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.505e-005 6.486e-005 + [14C] 7.811e-016 7.788e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.244 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.795e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 16 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.462 -124.461 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.082e-008 6.092e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 4.868e-040 + H2 2.434e-040 2.438e-040 -39.614 -39.613 0.001 (0) +O(0) 1.400e-013 + O2 6.974e-014 6.986e-014 -13.157 -13.156 0.001 (0) + O[18O] 2.783e-016 2.788e-016 -15.555 -15.555 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.418 -126.417 0.001 (0) +[13C](4) 6.505e-005 + H[13C]O3- 5.247e-005 4.800e-005 -4.280 -4.319 -0.039 (0) + [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 (0) + H[13C]O[18O]O- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.082e-008 6.092e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.579e-008 4.587e-008 -7.339 -7.339 0.001 (0) + [13C]O3-2 3.120e-008 2.186e-008 -7.506 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.210e-009 2.028e-009 -8.656 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.641e-010 3.647e-010 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.868e-010 1.308e-010 -9.729 -9.883 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.342 -137.341 0.001 (0) +[14C](4) 7.811e-016 + H[14C]O3- 6.310e-016 5.772e-016 -15.200 -15.239 -0.039 (0) + [14C]O2 1.313e-016 1.315e-016 -15.882 -15.881 0.001 (0) + CaH[14C]O3+ 1.332e-017 1.222e-017 -16.875 -16.913 -0.037 (0) + H[14C][18O]O2- 1.259e-018 1.152e-018 -17.900 -17.939 -0.039 (0) + H[14C]O[18O]O- 1.259e-018 1.152e-018 -17.900 -17.939 -0.039 (0) + H[14C]O2[18O]- 1.259e-018 1.152e-018 -17.900 -17.939 -0.039 (0) + Ca[14C]O3 7.304e-019 7.316e-019 -18.136 -18.136 0.001 (0) + [14C]O[18O] 5.459e-019 5.468e-019 -18.263 -18.262 0.001 (0) + [14C]O3-2 3.747e-019 2.625e-019 -18.426 -18.581 -0.155 (0) + CaH[14C]O2[18O]+ 2.658e-020 2.439e-020 -19.575 -19.613 -0.037 (0) + CaH[14C][18O]O2+ 2.658e-020 2.439e-020 -19.575 -19.613 -0.037 (0) + CaH[14C]O[18O]O+ 2.658e-020 2.439e-020 -19.575 -19.613 -0.037 (0) + Ca[14C]O2[18O] 4.372e-021 4.379e-021 -20.359 -20.359 0.001 (0) + H[14C][18O]2O- 2.512e-021 2.298e-021 -20.600 -20.639 -0.039 (0) + H[14C][18O]O[18O]- 2.512e-021 2.298e-021 -20.600 -20.639 -0.039 (0) + H[14C]O[18O]2- 2.512e-021 2.298e-021 -20.600 -20.639 -0.039 (0) + [14C]O2[18O]-2 2.243e-021 1.571e-021 -20.649 -20.804 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 2.789e-016 + O[18O] 2.783e-016 2.788e-016 -15.555 -15.555 0.001 (0) + [18O]2 2.776e-019 2.781e-019 -18.557 -18.556 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.56 -126.42 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.78 -21.28 -1.50 [14C][18O]2 + [14C]H4(g) -134.48 -137.34 -2.86 [14C]H4 + [14C]O2(g) -14.41 -15.88 -1.47 [14C]O2 + [14C]O[18O](g) -16.79 -18.58 -1.79 [14C]O[18O] + [18O]2(g) -16.27 -18.56 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.94 -12.79 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.09 -7.39 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.88 -4.69 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.78 -10.09 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.60 -124.46 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.46 -39.61 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.26 -13.16 -2.89 O2 + O[18O](g) -12.96 -15.86 -2.89 O[18O] + + +Reaction step 55. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 55 2.7500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.51e-002 + Calcite 2.46e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.52e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 3.11e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 2.13e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 2.75e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 1.70e-006 3.39e-008 6.76e-005 + Ca[13C]O[18O]2(s) 3.48e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 2.38e-012 4.76e-014 9.50e-011 + Ca[14C]O3(s) 3.26e-015 1.25e-017 1.30e-013 + Ca[14C]O2[18O](s) 2.01e-017 7.71e-020 8.02e-016 + Ca[14C]O[18O]2(s) 4.12e-020 1.58e-022 1.65e-018 + Ca[14C][18O]3(s) 2.82e-023 1.08e-025 1.13e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9886 permil + R(13C) 1.11384e-002 -3.7366 permil + R(14C) 1.31587e-013 11.19 pmc + R(18O) H2O(l) 1.99519e-003 -4.9901 permil + R(18O) OH- 1.92123e-003 -41.877 permil + R(18O) H3O+ 2.04133e-003 18.018 permil + R(18O) O2(aq) 1.99519e-003 -4.9901 permil + R(13C) CO2(aq) 1.10587e-002 -10.866 permil + R(14C) CO2(aq) 1.29709e-013 11.031 pmc + R(18O) CO2(aq) 2.07916e-003 36.884 permil + R(18O) HCO3- 1.99519e-003 -4.9901 permil + R(13C) HCO3- 1.11549e-002 -2.2611 permil + R(14C) HCO3- 1.31975e-013 11.223 pmc + R(18O) CO3-2 1.99519e-003 -4.9901 permil + R(13C) CO3-2 1.11389e-002 -3.6929 permil + R(14C) CO3-2 1.31597e-013 11.191 pmc + R(18O) Calcite 2.05264e-003 23.656 permil + R(13C) Calcite 1.11770e-002 -0.28493 permil + R(14C) Calcite 1.32499e-013 11.268 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2362e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -6.7724e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6489e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.505e-005 6.486e-005 + [14C] 7.685e-016 7.662e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.214 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.797e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 18 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.225 -124.224 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 5.580e-040 + H2 2.790e-040 2.794e-040 -39.554 -39.554 0.001 (0) +O(0) 1.066e-013 + O2 5.308e-014 5.317e-014 -13.275 -13.274 0.001 (0) + O[18O] 2.118e-016 2.122e-016 -15.674 -15.673 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.181 -126.180 0.001 (0) +[13C](4) 6.505e-005 + H[13C]O3- 5.247e-005 4.800e-005 -4.280 -4.319 -0.039 (0) + [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 (0) + H[13C]O2[18O]- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.579e-008 4.587e-008 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.120e-008 2.186e-008 -7.506 -7.660 -0.155 (0) + CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.641e-010 3.647e-010 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.868e-010 1.308e-010 -9.729 -9.883 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.112 -137.111 0.001 (0) +[14C](4) 7.685e-016 + H[14C]O3- 6.208e-016 5.679e-016 -15.207 -15.246 -0.039 (0) + [14C]O2 1.292e-016 1.294e-016 -15.889 -15.888 0.001 (0) + CaH[14C]O3+ 1.311e-017 1.202e-017 -16.882 -16.920 -0.037 (0) + H[14C][18O]O2- 1.239e-018 1.133e-018 -17.907 -17.946 -0.039 (0) + H[14C]O[18O]O- 1.239e-018 1.133e-018 -17.907 -17.946 -0.039 (0) + H[14C]O2[18O]- 1.239e-018 1.133e-018 -17.907 -17.946 -0.039 (0) + Ca[14C]O3 7.186e-019 7.198e-019 -18.144 -18.143 0.001 (0) + [14C]O[18O] 5.371e-019 5.380e-019 -18.270 -18.269 0.001 (0) + [14C]O3-2 3.686e-019 2.582e-019 -18.433 -18.588 -0.155 (0) + CaH[14C]O2[18O]+ 2.615e-020 2.399e-020 -19.582 -19.620 -0.037 (0) + CaH[14C][18O]O2+ 2.615e-020 2.399e-020 -19.582 -19.620 -0.037 (0) + CaH[14C]O[18O]O+ 2.615e-020 2.399e-020 -19.582 -19.620 -0.037 (0) + Ca[14C]O2[18O] 4.301e-021 4.308e-021 -20.366 -20.366 0.001 (0) + H[14C][18O]O[18O]- 2.471e-021 2.261e-021 -20.607 -20.646 -0.039 (0) + H[14C]O[18O]2- 2.471e-021 2.261e-021 -20.607 -20.646 -0.039 (0) + H[14C][18O]2O- 2.471e-021 2.261e-021 -20.607 -20.646 -0.039 (0) + [14C]O2[18O]-2 2.206e-021 1.546e-021 -20.656 -20.811 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 2.122e-016 + O[18O] 2.118e-016 2.122e-016 -15.674 -15.673 0.001 (0) + [18O]2 2.113e-019 2.117e-019 -18.675 -18.674 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.32 -126.18 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.78 -21.29 -1.50 [14C][18O]2 + [14C]H4(g) -134.25 -137.11 -2.86 [14C]H4 + [14C]O2(g) -14.42 -15.89 -1.47 [14C]O2 + [14C]O[18O](g) -16.80 -18.59 -1.79 [14C]O[18O] + [18O]2(g) -16.38 -18.67 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.95 -12.79 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.10 -7.39 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.89 -4.69 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.78 -10.09 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.36 -124.22 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.40 -39.55 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.38 -13.27 -2.89 O2 + O[18O](g) -13.08 -15.97 -2.89 O[18O] + + +Reaction step 56. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 56 2.8000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.56e-002 + Calcite 2.51e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.55e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 3.17e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 2.17e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 2.81e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 1.73e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 3.55e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 2.43e-012 4.76e-014 9.50e-011 + Ca[14C]O3(s) 3.28e-015 1.21e-017 1.28e-013 + Ca[14C]O2[18O](s) 2.02e-017 7.47e-020 7.89e-016 + Ca[14C]O[18O]2(s) 4.14e-020 1.53e-022 1.62e-018 + Ca[14C][18O]3(s) 2.83e-023 1.05e-025 1.11e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9885 permil + R(13C) 1.11388e-002 -3.6992 permil + R(14C) 1.29492e-013 11.012 pmc + R(18O) H2O(l) 1.99519e-003 -4.99 permil + R(18O) OH- 1.92123e-003 -41.877 permil + R(18O) H3O+ 2.04133e-003 18.018 permil + R(18O) O2(aq) 1.99519e-003 -4.99 permil + R(13C) CO2(aq) 1.10591e-002 -10.829 permil + R(14C) CO2(aq) 1.27644e-013 10.855 pmc + R(18O) CO2(aq) 2.07916e-003 36.884 permil + R(18O) HCO3- 1.99519e-003 -4.99 permil + R(13C) HCO3- 1.11553e-002 -2.2237 permil + R(14C) HCO3- 1.29874e-013 11.045 pmc + R(18O) CO3-2 1.99519e-003 -4.99 permil + R(13C) CO3-2 1.11393e-002 -3.6556 permil + R(14C) CO3-2 1.29502e-013 11.013 pmc + R(18O) Calcite 2.05264e-003 23.656 permil + R(13C) Calcite 1.11774e-002 -0.24743 permil + R(14C) Calcite 1.30389e-013 11.089 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2716e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.4409e-013 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7242e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.505e-005 6.486e-005 + [14C] 7.562e-016 7.540e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.204 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.810e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.142 -124.142 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 5.851e-040 + H2 2.925e-040 2.930e-040 -39.534 -39.533 0.001 (0) +O(0) 9.694e-014 + O2 4.828e-014 4.836e-014 -13.316 -13.316 0.001 (0) + O[18O] 1.926e-016 1.930e-016 -15.715 -15.715 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.099 -126.098 0.001 (0) +[13C](4) 6.505e-005 + H[13C]O3- 5.247e-005 4.800e-005 -4.280 -4.319 -0.039 (0) + [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 (0) + H[13C][18O]O2- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-007 9.577e-008 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.579e-008 4.587e-008 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.120e-008 2.186e-008 -7.506 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.641e-010 3.647e-010 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.868e-010 1.308e-010 -9.729 -9.883 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -137.036 -137.036 0.001 (0) +[14C](4) 7.562e-016 + H[14C]O3- 6.109e-016 5.589e-016 -15.214 -15.253 -0.039 (0) + [14C]O2 1.271e-016 1.273e-016 -15.896 -15.895 0.001 (0) + CaH[14C]O3+ 1.290e-017 1.183e-017 -16.889 -16.927 -0.037 (0) + H[14C][18O]O2- 1.219e-018 1.115e-018 -17.914 -17.953 -0.039 (0) + H[14C]O[18O]O- 1.219e-018 1.115e-018 -17.914 -17.953 -0.039 (0) + H[14C]O2[18O]- 1.219e-018 1.115e-018 -17.914 -17.953 -0.039 (0) + Ca[14C]O3 7.072e-019 7.083e-019 -18.150 -18.150 0.001 (0) + [14C]O[18O] 5.286e-019 5.294e-019 -18.277 -18.276 0.001 (0) + [14C]O3-2 3.628e-019 2.541e-019 -18.440 -18.595 -0.155 (0) + CaH[14C]O2[18O]+ 2.574e-020 2.361e-020 -19.589 -19.627 -0.037 (0) + CaH[14C][18O]O2+ 2.574e-020 2.361e-020 -19.589 -19.627 -0.037 (0) + CaH[14C]O[18O]O+ 2.574e-020 2.361e-020 -19.589 -19.627 -0.037 (0) + Ca[14C]O2[18O] 4.233e-021 4.240e-021 -20.373 -20.373 0.001 (0) + H[14C]O[18O]2- 2.432e-021 2.225e-021 -20.614 -20.653 -0.039 (0) + H[14C][18O]2O- 2.432e-021 2.225e-021 -20.614 -20.653 -0.039 (0) + H[14C][18O]O[18O]- 2.432e-021 2.225e-021 -20.614 -20.653 -0.039 (0) + [14C]O2[18O]-2 2.171e-021 1.521e-021 -20.663 -20.818 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 1.930e-016 + O[18O] 1.926e-016 1.930e-016 -15.715 -15.715 0.001 (0) + [18O]2 1.922e-019 1.925e-019 -18.716 -18.716 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.24 -126.10 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.79 -21.30 -1.50 [14C][18O]2 + [14C]H4(g) -134.18 -137.04 -2.86 [14C]H4 + [14C]O2(g) -14.43 -15.90 -1.47 [14C]O2 + [14C]O[18O](g) -16.81 -18.60 -1.79 [14C]O[18O] + [18O]2(g) -16.43 -18.72 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.96 -12.80 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.10 -7.40 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.89 -4.70 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.79 -10.10 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.28 -124.14 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.38 -39.53 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.42 -13.32 -2.89 O2 + O[18O](g) -13.12 -16.02 -2.89 O[18O] + + +Reaction step 57. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 57 2.8500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.61e-002 + Calcite 2.56e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.58e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 3.24e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 2.21e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 2.86e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 1.76e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 3.62e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 2.48e-012 4.76e-014 9.50e-011 + Ca[14C]O3(s) 3.29e-015 1.17e-017 1.26e-013 + Ca[14C]O2[18O](s) 2.02e-017 7.23e-020 7.77e-016 + Ca[14C]O[18O]2(s) 4.15e-020 1.48e-022 1.59e-018 + Ca[14C][18O]3(s) 2.84e-023 1.02e-025 1.09e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9883 permil + R(13C) 1.11392e-002 -3.663 permil + R(14C) 1.27462e-013 10.84 pmc + R(18O) H2O(l) 1.99519e-003 -4.9898 permil + R(18O) OH- 1.92123e-003 -41.877 permil + R(18O) H3O+ 2.04133e-003 18.018 permil + R(18O) O2(aq) 1.99519e-003 -4.9898 permil + R(13C) CO2(aq) 1.10595e-002 -10.793 permil + R(14C) CO2(aq) 1.25643e-013 10.685 pmc + R(18O) CO2(aq) 2.07916e-003 36.884 permil + R(18O) HCO3- 1.99519e-003 -4.9898 permil + R(13C) HCO3- 1.11557e-002 -2.1874 permil + R(14C) HCO3- 1.27839e-013 10.872 pmc + R(18O) CO3-2 1.99519e-003 -4.9898 permil + R(13C) CO3-2 1.11397e-002 -3.6194 permil + R(14C) CO3-2 1.27472e-013 10.841 pmc + R(18O) Calcite 2.05264e-003 23.657 permil + R(13C) Calcite 1.11778e-002 -0.2111 permil + R(14C) Calcite 1.28346e-013 10.915 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.258e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7939e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.505e-005 6.486e-005 + [14C] 7.444e-016 7.422e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.197 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.793e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 16 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -124.087 -124.086 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 6.039e-040 + H2 3.019e-040 3.024e-040 -39.520 -39.519 0.001 (0) +O(0) 9.099e-014 + O2 4.531e-014 4.539e-014 -13.344 -13.343 0.001 (0) + O[18O] 1.808e-016 1.811e-016 -15.743 -15.742 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -126.043 -126.043 0.001 (0) +[13C](4) 6.505e-005 + H[13C]O3- 5.247e-005 4.800e-005 -4.280 -4.319 -0.039 (0) + [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 (0) + H[13C]O[18O]O- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.580e-008 4.587e-008 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.120e-008 2.186e-008 -7.506 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.641e-010 3.647e-010 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.868e-010 1.308e-010 -9.729 -9.883 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.988 -136.987 0.001 (0) +[14C](4) 7.444e-016 + H[14C]O3- 6.013e-016 5.501e-016 -15.221 -15.260 -0.039 (0) + [14C]O2 1.251e-016 1.253e-016 -15.903 -15.902 0.001 (0) + CaH[14C]O3+ 1.270e-017 1.165e-017 -16.896 -16.934 -0.037 (0) + H[14C][18O]O2- 1.200e-018 1.098e-018 -17.921 -17.960 -0.039 (0) + H[14C]O[18O]O- 1.200e-018 1.098e-018 -17.921 -17.960 -0.039 (0) + H[14C]O2[18O]- 1.200e-018 1.098e-018 -17.921 -17.960 -0.039 (0) + Ca[14C]O3 6.961e-019 6.972e-019 -18.157 -18.157 0.001 (0) + [14C]O[18O] 5.203e-019 5.211e-019 -18.284 -18.283 0.001 (0) + [14C]O3-2 3.571e-019 2.501e-019 -18.447 -18.602 -0.155 (0) + CaH[14C]O2[18O]+ 2.533e-020 2.324e-020 -19.596 -19.634 -0.037 (0) + CaH[14C][18O]O2+ 2.533e-020 2.324e-020 -19.596 -19.634 -0.037 (0) + CaH[14C]O[18O]O+ 2.533e-020 2.324e-020 -19.596 -19.634 -0.037 (0) + Ca[14C]O2[18O] 4.166e-021 4.173e-021 -20.380 -20.380 0.001 (0) + H[14C][18O]2O- 2.394e-021 2.190e-021 -20.621 -20.660 -0.039 (0) + H[14C][18O]O[18O]- 2.394e-021 2.190e-021 -20.621 -20.660 -0.039 (0) + H[14C]O[18O]2- 2.394e-021 2.190e-021 -20.621 -20.660 -0.039 (0) + [14C]O2[18O]-2 2.137e-021 1.497e-021 -20.670 -20.825 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 1.812e-016 + O[18O] 1.808e-016 1.811e-016 -15.743 -15.742 0.001 (0) + [18O]2 1.804e-019 1.807e-019 -18.744 -18.743 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -123.18 -126.04 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.80 -21.30 -1.50 [14C][18O]2 + [14C]H4(g) -134.13 -136.99 -2.86 [14C]H4 + [14C]O2(g) -14.43 -15.90 -1.47 [14C]O2 + [14C]O[18O](g) -16.81 -18.60 -1.79 [14C]O[18O] + [18O]2(g) -16.45 -18.74 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.96 -12.81 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.11 -7.41 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.90 -4.71 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.80 -10.11 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -121.23 -124.09 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.37 -39.52 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.45 -13.34 -2.89 O2 + O[18O](g) -13.15 -16.04 -2.89 O[18O] + + +Reaction step 58. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 58 2.9000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.66e-002 + Calcite 2.61e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.61e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 3.30e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 2.26e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 2.92e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 1.80e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 3.69e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 2.52e-012 4.76e-014 9.50e-011 + Ca[14C]O3(s) 3.30e-015 1.14e-017 1.24e-013 + Ca[14C]O2[18O](s) 2.03e-017 7.01e-020 7.65e-016 + Ca[14C]O[18O]2(s) 4.17e-020 1.44e-022 1.57e-018 + Ca[14C][18O]3(s) 2.85e-023 9.84e-026 1.07e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9882 permil + R(13C) 1.11396e-002 -3.628 permil + R(14C) 1.25496e-013 10.672 pmc + R(18O) H2O(l) 1.99519e-003 -4.9897 permil + R(18O) OH- 1.92123e-003 -41.877 permil + R(18O) H3O+ 2.04133e-003 18.018 permil + R(18O) O2(aq) 1.99519e-003 -4.9897 permil + R(13C) CO2(aq) 1.10599e-002 -10.759 permil + R(14C) CO2(aq) 1.23704e-013 10.52 pmc + R(18O) CO2(aq) 2.07916e-003 36.884 permil + R(18O) HCO3- 1.99519e-003 -4.9897 permil + R(13C) HCO3- 1.11561e-002 -2.1523 permil + R(14C) HCO3- 1.25866e-013 10.704 pmc + R(18O) CO3-2 1.99519e-003 -4.9897 permil + R(13C) CO3-2 1.11401e-002 -3.5843 permil + R(14C) CO3-2 1.25505e-013 10.673 pmc + R(18O) Calcite 2.05264e-003 23.657 permil + R(13C) Calcite 1.11782e-002 -0.1759 permil + R(14C) Calcite 1.26365e-013 10.746 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.231e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.5543e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7163e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.505e-005 6.486e-005 + [14C] 7.329e-016 7.307e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.143 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.773e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.654 -123.653 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 7.751e-040 + H2 3.875e-040 3.882e-040 -39.412 -39.411 0.001 (0) +O(0) 5.524e-014 + O2 2.751e-014 2.755e-014 -13.561 -13.560 0.001 (0) + O[18O] 1.098e-016 1.100e-016 -15.959 -15.959 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.610 -125.609 0.001 (0) +[13C](4) 6.505e-005 + H[13C]O3- 5.247e-005 4.801e-005 -4.280 -4.319 -0.039 (0) + [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 (0) + H[13C]O2[18O]- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.580e-008 4.587e-008 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.121e-008 2.186e-008 -7.506 -7.660 -0.155 (0) + CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.641e-010 3.647e-010 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.561 -136.561 0.001 (0) +[14C](4) 7.329e-016 + H[14C]O3- 5.920e-016 5.416e-016 -15.228 -15.266 -0.039 (0) + [14C]O2 1.232e-016 1.234e-016 -15.909 -15.909 0.001 (0) + CaH[14C]O3+ 1.250e-017 1.147e-017 -16.903 -16.941 -0.037 (0) + H[14C][18O]O2- 1.181e-018 1.081e-018 -17.928 -17.966 -0.039 (0) + H[14C]O[18O]O- 1.181e-018 1.081e-018 -17.928 -17.966 -0.039 (0) + H[14C]O2[18O]- 1.181e-018 1.081e-018 -17.928 -17.966 -0.039 (0) + Ca[14C]O3 6.853e-019 6.865e-019 -18.164 -18.163 0.001 (0) + [14C]O[18O] 5.122e-019 5.131e-019 -18.291 -18.290 0.001 (0) + [14C]O3-2 3.516e-019 2.463e-019 -18.454 -18.609 -0.155 (0) + CaH[14C]O2[18O]+ 2.494e-020 2.288e-020 -19.603 -19.641 -0.037 (0) + CaH[14C][18O]O2+ 2.494e-020 2.288e-020 -19.603 -19.641 -0.037 (0) + CaH[14C]O[18O]O+ 2.494e-020 2.288e-020 -19.603 -19.641 -0.037 (0) + Ca[14C]O2[18O] 4.102e-021 4.109e-021 -20.387 -20.386 0.001 (0) + H[14C][18O]O[18O]- 2.357e-021 2.156e-021 -20.628 -20.666 -0.039 (0) + H[14C]O[18O]2- 2.357e-021 2.156e-021 -20.628 -20.666 -0.039 (0) + H[14C][18O]2O- 2.357e-021 2.156e-021 -20.628 -20.666 -0.039 (0) + [14C]O2[18O]-2 2.104e-021 1.474e-021 -20.677 -20.831 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 1.100e-016 + O[18O] 1.098e-016 1.100e-016 -15.959 -15.959 0.001 (0) + [18O]2 1.095e-019 1.097e-019 -18.961 -18.960 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.75 -125.61 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.81 -21.31 -1.50 [14C][18O]2 + [14C]H4(g) -133.70 -136.56 -2.86 [14C]H4 + [14C]O2(g) -14.44 -15.91 -1.47 [14C]O2 + [14C]O[18O](g) -16.82 -18.61 -1.79 [14C]O[18O] + [18O]2(g) -16.67 -18.96 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.97 -12.81 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.12 -7.41 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.91 -4.71 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.80 -10.11 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.79 -123.65 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.26 -39.41 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.67 -13.56 -2.89 O2 + O[18O](g) -13.37 -16.26 -2.89 O[18O] + + +Reaction step 59. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 59 2.9500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.71e-002 + Calcite 2.66e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.64e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 3.36e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 2.30e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 2.97e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 1.83e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 3.76e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 2.57e-012 4.76e-014 9.50e-011 + Ca[14C]O3(s) 3.31e-015 1.10e-017 1.22e-013 + Ca[14C]O2[18O](s) 2.04e-017 6.80e-020 7.53e-016 + Ca[14C]O[18O]2(s) 4.18e-020 1.40e-022 1.55e-018 + Ca[14C][18O]3(s) 2.86e-023 9.55e-026 1.06e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.988 permil + R(13C) 1.11400e-002 -3.5939 permil + R(14C) 1.23589e-013 10.51 pmc + R(18O) H2O(l) 1.99519e-003 -4.9896 permil + R(18O) OH- 1.92123e-003 -41.877 permil + R(18O) H3O+ 2.04133e-003 18.018 permil + R(18O) O2(aq) 1.99519e-003 -4.9896 permil + R(13C) CO2(aq) 1.10603e-002 -10.725 permil + R(14C) CO2(aq) 1.21825e-013 10.36 pmc + R(18O) CO2(aq) 2.07916e-003 36.884 permil + R(18O) HCO3- 1.99519e-003 -4.9896 permil + R(13C) HCO3- 1.11565e-002 -2.1182 permil + R(14C) HCO3- 1.23954e-013 10.541 pmc + R(18O) CO3-2 1.99519e-003 -4.9896 permil + R(13C) CO3-2 1.11405e-002 -3.5503 permil + R(14C) CO3-2 1.23598e-013 10.511 pmc + R(18O) Calcite 2.05264e-003 23.657 permil + R(13C) Calcite 1.11786e-002 -0.14176 permil + R(14C) Calcite 1.24445e-013 10.583 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2862e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.4417e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.677e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.506e-005 6.487e-005 + [14C] 7.217e-016 7.196e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.107 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.767e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.365 -123.364 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 9.154e-040 + H2 4.577e-040 4.584e-040 -39.339 -39.339 0.001 (0) +O(0) 3.960e-014 + O2 1.972e-014 1.975e-014 -13.705 -13.704 0.001 (0) + O[18O] 7.870e-017 7.883e-017 -16.104 -16.103 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.321 -125.320 0.001 (0) +[13C](4) 6.506e-005 + H[13C]O3- 5.247e-005 4.801e-005 -4.280 -4.319 -0.039 (0) + [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.016e-006 -5.955 -5.993 -0.037 (0) + H[13C][18O]O2- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-007 9.578e-008 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.083e-008 6.093e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.580e-008 4.587e-008 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.121e-008 2.186e-008 -7.506 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.641e-010 3.647e-010 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.279 -136.278 0.001 (0) +[14C](4) 7.217e-016 + H[14C]O3- 5.830e-016 5.334e-016 -15.234 -15.273 -0.039 (0) + [14C]O2 1.213e-016 1.215e-016 -15.916 -15.915 0.001 (0) + CaH[14C]O3+ 1.231e-017 1.129e-017 -16.910 -16.947 -0.037 (0) + H[14C][18O]O2- 1.163e-018 1.064e-018 -17.934 -17.973 -0.039 (0) + H[14C]O[18O]O- 1.163e-018 1.064e-018 -17.934 -17.973 -0.039 (0) + H[14C]O2[18O]- 1.163e-018 1.064e-018 -17.934 -17.973 -0.039 (0) + Ca[14C]O3 6.749e-019 6.760e-019 -18.171 -18.170 0.001 (0) + [14C]O[18O] 5.045e-019 5.053e-019 -18.297 -18.296 0.001 (0) + [14C]O3-2 3.462e-019 2.425e-019 -18.461 -18.615 -0.155 (0) + CaH[14C]O2[18O]+ 2.456e-020 2.253e-020 -19.610 -19.647 -0.037 (0) + CaH[14C][18O]O2+ 2.456e-020 2.253e-020 -19.610 -19.647 -0.037 (0) + CaH[14C]O[18O]O+ 2.456e-020 2.253e-020 -19.610 -19.647 -0.037 (0) + Ca[14C]O2[18O] 4.040e-021 4.046e-021 -20.394 -20.393 0.001 (0) + H[14C]O[18O]2- 2.321e-021 2.123e-021 -20.634 -20.673 -0.039 (0) + H[14C][18O]2O- 2.321e-021 2.123e-021 -20.634 -20.673 -0.039 (0) + H[14C][18O]O[18O]- 2.321e-021 2.123e-021 -20.634 -20.673 -0.039 (0) + [14C]O2[18O]-2 2.072e-021 1.452e-021 -20.684 -20.838 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 7.885e-017 + O[18O] 7.870e-017 7.883e-017 -16.104 -16.103 0.001 (0) + [18O]2 7.851e-020 7.864e-020 -19.105 -19.104 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.46 -125.32 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.81 -21.32 -1.50 [14C][18O]2 + [14C]H4(g) -133.42 -136.28 -2.86 [14C]H4 + [14C]O2(g) -14.45 -15.92 -1.47 [14C]O2 + [14C]O[18O](g) -16.83 -18.62 -1.79 [14C]O[18O] + [18O]2(g) -16.81 -19.10 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.98 -12.82 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.12 -7.42 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.91 -4.72 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.81 -10.12 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.50 -123.36 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.19 -39.34 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.81 -13.70 -2.89 O2 + O[18O](g) -13.51 -16.40 -2.89 O[18O] + + +Reaction step 60. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 60 3.0000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.76e-002 + Calcite 2.71e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.67e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 3.42e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 2.34e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 3.03e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 1.86e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 3.83e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 2.62e-012 4.76e-014 9.50e-011 + Ca[14C]O3(s) 3.32e-015 1.07e-017 1.20e-013 + Ca[14C]O2[18O](s) 2.04e-017 6.59e-020 7.42e-016 + Ca[14C]O[18O]2(s) 4.20e-020 1.35e-022 1.52e-018 + Ca[14C][18O]3(s) 2.87e-023 9.26e-026 1.04e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9879 permil + R(13C) 1.11404e-002 -3.5609 permil + R(14C) 1.21739e-013 10.353 pmc + R(18O) H2O(l) 1.99520e-003 -4.9894 permil + R(18O) OH- 1.92123e-003 -41.877 permil + R(18O) H3O+ 2.04133e-003 18.018 permil + R(18O) O2(aq) 1.99520e-003 -4.9894 permil + R(13C) CO2(aq) 1.10607e-002 -10.692 permil + R(14C) CO2(aq) 1.20001e-013 10.205 pmc + R(18O) CO2(aq) 2.07916e-003 36.885 permil + R(18O) HCO3- 1.99520e-003 -4.9894 permil + R(13C) HCO3- 1.11569e-002 -2.0852 permil + R(14C) HCO3- 1.22098e-013 10.383 pmc + R(18O) CO3-2 1.99520e-003 -4.9894 permil + R(13C) CO3-2 1.11409e-002 -3.5173 permil + R(14C) CO3-2 1.21748e-013 10.354 pmc + R(18O) Calcite 2.05264e-003 23.657 permil + R(13C) Calcite 1.11790e-002 -0.10865 permil + R(14C) Calcite 1.22582e-013 10.425 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.263e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -8.8818e-013 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5642e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.506e-005 6.487e-005 + [14C] 7.109e-016 7.089e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.060 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.775e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -122.995 -122.995 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 1.132e-039 + H2 5.661e-040 5.670e-040 -39.247 -39.246 0.001 (0) +O(0) 2.589e-014 + O2 1.289e-014 1.291e-014 -13.890 -13.889 0.001 (0) + O[18O] 5.145e-017 5.153e-017 -16.289 -16.288 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -124.952 -124.951 0.001 (0) +[13C](4) 6.506e-005 + H[13C]O3- 5.248e-005 4.801e-005 -4.280 -4.319 -0.039 (0) + [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + H[13C]O[18O]O- 1.047e-007 9.579e-008 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-007 9.579e-008 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-007 9.579e-008 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.580e-008 4.588e-008 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.121e-008 2.186e-008 -7.506 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.641e-010 3.647e-010 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -135.916 -135.916 0.001 (0) +[14C](4) 7.109e-016 + H[14C]O3- 5.743e-016 5.254e-016 -15.241 -15.280 -0.039 (0) + [14C]O2 1.195e-016 1.197e-016 -15.923 -15.922 0.001 (0) + CaH[14C]O3+ 1.213e-017 1.112e-017 -16.916 -16.954 -0.037 (0) + H[14C][18O]O2- 1.146e-018 1.048e-018 -17.941 -17.980 -0.039 (0) + H[14C]O[18O]O- 1.146e-018 1.048e-018 -17.941 -17.980 -0.039 (0) + H[14C]O2[18O]- 1.146e-018 1.048e-018 -17.941 -17.980 -0.039 (0) + Ca[14C]O3 6.648e-019 6.659e-019 -18.177 -18.177 0.001 (0) + [14C]O[18O] 4.969e-019 4.977e-019 -18.304 -18.303 0.001 (0) + [14C]O3-2 3.410e-019 2.389e-019 -18.467 -18.622 -0.155 (0) + CaH[14C]O2[18O]+ 2.420e-020 2.220e-020 -19.616 -19.654 -0.037 (0) + CaH[14C][18O]O2+ 2.420e-020 2.220e-020 -19.616 -19.654 -0.037 (0) + CaH[14C]O[18O]O+ 2.420e-020 2.220e-020 -19.616 -19.654 -0.037 (0) + Ca[14C]O2[18O] 3.979e-021 3.986e-021 -20.400 -20.399 0.001 (0) + H[14C][18O]2O- 2.286e-021 2.092e-021 -20.641 -20.680 -0.039 (0) + H[14C][18O]O[18O]- 2.286e-021 2.092e-021 -20.641 -20.680 -0.039 (0) + H[14C]O[18O]2- 2.286e-021 2.092e-021 -20.641 -20.680 -0.039 (0) + [14C]O2[18O]-2 2.041e-021 1.430e-021 -20.690 -20.845 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 5.155e-017 + O[18O] 5.145e-017 5.153e-017 -16.289 -16.288 0.001 (0) + [18O]2 5.133e-020 5.141e-020 -19.290 -19.289 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.09 -124.95 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.82 -21.32 -1.50 [14C][18O]2 + [14C]H4(g) -133.06 -135.92 -2.86 [14C]H4 + [14C]O2(g) -14.45 -15.92 -1.47 [14C]O2 + [14C]O[18O](g) -16.83 -18.62 -1.79 [14C]O[18O] + [18O]2(g) -17.00 -19.29 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.98 -12.83 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.13 -7.43 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.92 -4.73 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.82 -10.13 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.13 -122.99 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.10 -39.25 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.00 -13.89 -2.89 O2 + O[18O](g) -13.70 -16.59 -2.89 O[18O] + + +Reaction step 61. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 61 3.0500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.81e-002 + Calcite 2.76e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.70e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 3.49e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 2.38e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 3.08e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 1.90e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 3.90e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 2.67e-012 4.76e-014 9.50e-011 + Ca[14C]O3(s) 3.33e-015 1.04e-017 1.19e-013 + Ca[14C]O2[18O](s) 2.05e-017 6.40e-020 7.31e-016 + Ca[14C]O[18O]2(s) 4.21e-020 1.31e-022 1.50e-018 + Ca[14C][18O]3(s) 2.88e-023 8.99e-026 1.03e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9878 permil + R(13C) 1.11407e-002 -3.5289 permil + R(14C) 1.19943e-013 10.2 pmc + R(18O) H2O(l) 1.99520e-003 -4.9893 permil + R(18O) OH- 1.92123e-003 -41.877 permil + R(18O) H3O+ 2.04133e-003 18.019 permil + R(18O) O2(aq) 1.99520e-003 -4.9893 permil + R(13C) CO2(aq) 1.10610e-002 -10.66 permil + R(14C) CO2(aq) 1.18231e-013 10.055 pmc + R(18O) CO2(aq) 2.07916e-003 36.885 permil + R(18O) HCO3- 1.99520e-003 -4.9893 permil + R(13C) HCO3- 1.11572e-002 -2.0531 permil + R(14C) HCO3- 1.20298e-013 10.23 pmc + R(18O) CO3-2 1.99520e-003 -4.9893 permil + R(13C) CO3-2 1.11412e-002 -3.4852 permil + R(14C) CO3-2 1.19953e-013 10.201 pmc + R(18O) Calcite 2.05264e-003 23.657 permil + R(13C) Calcite 1.11793e-002 -0.07651 permil + R(14C) Calcite 1.20775e-013 10.271 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2591e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.5543e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6069e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.506e-005 6.487e-005 + [14C] 7.005e-016 6.984e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.086 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.756e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.198 -123.198 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 1.007e-039 + H2 5.037e-040 5.045e-040 -39.298 -39.297 0.001 (0) +O(0) 3.270e-014 + O2 1.628e-014 1.631e-014 -13.788 -13.788 0.001 (0) + O[18O] 6.498e-017 6.509e-017 -16.187 -16.186 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.154 -125.154 0.001 (0) +[13C](4) 6.506e-005 + H[13C]O3- 5.248e-005 4.801e-005 -4.280 -4.319 -0.039 (0) + [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + H[13C]O2[18O]- 1.047e-007 9.579e-008 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-007 9.579e-008 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-007 9.579e-008 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.580e-008 4.588e-008 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.121e-008 2.186e-008 -7.506 -7.660 -0.155 (0) + CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.641e-010 3.647e-010 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.126 -136.125 0.001 (0) +[14C](4) 7.005e-016 + H[14C]O3- 5.658e-016 5.177e-016 -15.247 -15.286 -0.039 (0) + [14C]O2 1.177e-016 1.179e-016 -15.929 -15.928 0.001 (0) + CaH[14C]O3+ 1.195e-017 1.096e-017 -16.923 -16.960 -0.037 (0) + H[14C][18O]O2- 1.129e-018 1.033e-018 -17.947 -17.986 -0.039 (0) + H[14C]O[18O]O- 1.129e-018 1.033e-018 -17.947 -17.986 -0.039 (0) + H[14C]O2[18O]- 1.129e-018 1.033e-018 -17.947 -17.986 -0.039 (0) + Ca[14C]O3 6.550e-019 6.561e-019 -18.184 -18.183 0.001 (0) + [14C]O[18O] 4.896e-019 4.904e-019 -18.310 -18.309 0.001 (0) + [14C]O3-2 3.360e-019 2.354e-019 -18.474 -18.628 -0.155 (0) + CaH[14C]O2[18O]+ 2.384e-020 2.187e-020 -19.623 -19.660 -0.037 (0) + CaH[14C][18O]O2+ 2.384e-020 2.187e-020 -19.623 -19.660 -0.037 (0) + CaH[14C]O[18O]O+ 2.384e-020 2.187e-020 -19.623 -19.660 -0.037 (0) + Ca[14C]O2[18O] 3.921e-021 3.927e-021 -20.407 -20.406 0.001 (0) + H[14C][18O]O[18O]- 2.252e-021 2.061e-021 -20.647 -20.686 -0.039 (0) + H[14C]O[18O]2- 2.252e-021 2.061e-021 -20.647 -20.686 -0.039 (0) + H[14C][18O]2O- 2.252e-021 2.061e-021 -20.647 -20.686 -0.039 (0) + [14C]O2[18O]-2 2.011e-021 1.409e-021 -20.697 -20.851 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 6.511e-017 + O[18O] 6.498e-017 6.509e-017 -16.187 -16.186 0.001 (0) + [18O]2 6.483e-020 6.493e-020 -19.188 -19.188 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.29 -125.15 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.82 -21.33 -1.50 [14C][18O]2 + [14C]H4(g) -133.26 -136.12 -2.86 [14C]H4 + [14C]O2(g) -14.46 -15.93 -1.47 [14C]O2 + [14C]O[18O](g) -16.84 -18.63 -1.79 [14C]O[18O] + [18O]2(g) -16.90 -19.19 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.99 -12.83 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.14 -7.43 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.93 -4.73 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.82 -10.13 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.34 -123.20 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.15 -39.30 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.90 -13.79 -2.89 O2 + O[18O](g) -13.60 -16.49 -2.89 O[18O] + + +Reaction step 62. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 62 3.1000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.86e-002 + Calcite 2.81e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.73e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 3.55e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 2.43e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 3.14e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 1.93e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 3.97e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 2.71e-012 4.76e-014 9.50e-011 + Ca[14C]O3(s) 3.34e-015 1.01e-017 1.17e-013 + Ca[14C]O2[18O](s) 2.06e-017 6.21e-020 7.20e-016 + Ca[14C]O[18O]2(s) 4.22e-020 1.28e-022 1.48e-018 + Ca[14C][18O]3(s) 2.89e-023 8.73e-026 1.01e-021 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9876 permil + R(13C) 1.11411e-002 -3.4978 permil + R(14C) 1.18200e-013 10.052 pmc + R(18O) H2O(l) 1.99520e-003 -4.9891 permil + R(18O) OH- 1.92123e-003 -41.877 permil + R(18O) H3O+ 2.04133e-003 18.019 permil + R(18O) O2(aq) 1.99520e-003 -4.9891 permil + R(13C) CO2(aq) 1.10614e-002 -10.629 permil + R(14C) CO2(aq) 1.16513e-013 9.9085 pmc + R(18O) CO2(aq) 2.07916e-003 36.885 permil + R(18O) HCO3- 1.99520e-003 -4.9891 permil + R(13C) HCO3- 1.11576e-002 -2.022 permil + R(14C) HCO3- 1.18549e-013 10.082 pmc + R(18O) CO3-2 1.99520e-003 -4.9891 permil + R(13C) CO3-2 1.11416e-002 -3.4541 permil + R(14C) CO3-2 1.18209e-013 10.053 pmc + R(18O) Calcite 2.05264e-003 23.657 permil + R(13C) Calcite 1.11797e-002 -0.045306 permil + R(14C) Calcite 1.19019e-013 10.122 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2747e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6361e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.506e-005 6.487e-005 + [14C] 6.903e-016 6.883e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 10.980 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.760e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -122.355 -122.354 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 1.637e-039 + H2 8.186e-040 8.199e-040 -39.087 -39.086 0.001 (0) +O(0) 1.238e-014 + O2 6.166e-015 6.176e-015 -14.210 -14.209 0.001 (0) + O[18O] 2.460e-017 2.465e-017 -16.609 -16.608 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -124.311 -124.310 0.001 (0) +[13C](4) 6.506e-005 + H[13C]O3- 5.248e-005 4.801e-005 -4.280 -4.319 -0.039 (0) + [13C]O2 1.101e-005 1.103e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + H[13C][18O]O2- 1.047e-007 9.579e-008 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-007 9.579e-008 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-007 9.579e-008 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.580e-008 4.588e-008 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.121e-008 2.186e-008 -7.506 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -135.288 -135.288 0.001 (0) +[14C](4) 6.903e-016 + H[14C]O3- 5.576e-016 5.101e-016 -15.254 -15.292 -0.039 (0) + [14C]O2 1.160e-016 1.162e-016 -15.935 -15.935 0.001 (0) + CaH[14C]O3+ 1.177e-017 1.080e-017 -16.929 -16.967 -0.037 (0) + H[14C][18O]O2- 1.113e-018 1.018e-018 -17.954 -17.992 -0.039 (0) + H[14C]O[18O]O- 1.113e-018 1.018e-018 -17.954 -17.992 -0.039 (0) + H[14C]O2[18O]- 1.113e-018 1.018e-018 -17.954 -17.992 -0.039 (0) + Ca[14C]O3 6.455e-019 6.466e-019 -18.190 -18.189 0.001 (0) + [14C]O[18O] 4.825e-019 4.833e-019 -18.317 -18.316 0.001 (0) + [14C]O3-2 3.311e-019 2.320e-019 -18.480 -18.635 -0.155 (0) + CaH[14C]O2[18O]+ 2.349e-020 2.155e-020 -19.629 -19.667 -0.037 (0) + CaH[14C][18O]O2+ 2.349e-020 2.155e-020 -19.629 -19.667 -0.037 (0) + CaH[14C]O[18O]O+ 2.349e-020 2.155e-020 -19.629 -19.667 -0.037 (0) + Ca[14C]O2[18O] 3.864e-021 3.870e-021 -20.413 -20.412 0.001 (0) + H[14C]O[18O]2- 2.220e-021 2.031e-021 -20.654 -20.692 -0.039 (0) + H[14C][18O]2O- 2.220e-021 2.031e-021 -20.654 -20.692 -0.039 (0) + H[14C][18O]O[18O]- 2.220e-021 2.031e-021 -20.654 -20.692 -0.039 (0) + [14C]O2[18O]-2 1.982e-021 1.388e-021 -20.703 -20.857 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 2.465e-017 + O[18O] 2.460e-017 2.465e-017 -16.609 -16.608 0.001 (0) + [18O]2 2.455e-020 2.459e-020 -19.610 -19.609 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -121.45 -124.31 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.83 -21.33 -1.50 [14C][18O]2 + [14C]H4(g) -132.43 -135.29 -2.86 [14C]H4 + [14C]O2(g) -14.47 -15.93 -1.47 [14C]O2 + [14C]O[18O](g) -16.85 -18.63 -1.79 [14C]O[18O] + [18O]2(g) -17.32 -19.61 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -20.99 -12.84 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.14 -7.44 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.93 -4.74 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.83 -10.14 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -119.49 -122.35 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -35.94 -39.09 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.32 -14.21 -2.89 O2 + O[18O](g) -14.02 -16.91 -2.89 O[18O] + + +Reaction step 63. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 63 3.1500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.91e-002 + Calcite 2.86e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.76e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 3.61e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 2.47e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 3.19e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 1.97e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 4.04e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 2.76e-012 4.76e-014 9.50e-011 + Ca[14C]O3(s) 3.35e-015 9.80e-018 1.15e-013 + Ca[14C]O2[18O](s) 2.06e-017 6.03e-020 7.10e-016 + Ca[14C]O[18O]2(s) 4.23e-020 1.24e-022 1.46e-018 + Ca[14C][18O]3(s) 2.90e-023 8.48e-026 9.97e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9875 permil + R(13C) 1.11414e-002 -3.4676 permil + R(14C) 1.16507e-013 9.908 pmc + R(18O) H2O(l) 1.99520e-003 -4.989 permil + R(18O) OH- 1.92123e-003 -41.876 permil + R(18O) H3O+ 2.04133e-003 18.019 permil + R(18O) O2(aq) 1.99520e-003 -4.989 permil + R(13C) CO2(aq) 1.10617e-002 -10.599 permil + R(14C) CO2(aq) 1.14844e-013 9.7666 pmc + R(18O) CO2(aq) 2.07916e-003 36.885 permil + R(18O) HCO3- 1.99520e-003 -4.989 permil + R(13C) HCO3- 1.11579e-002 -1.9917 permil + R(14C) HCO3- 1.16851e-013 9.9373 pmc + R(18O) CO3-2 1.99520e-003 -4.989 permil + R(13C) CO3-2 1.11419e-002 -3.4239 permil + R(14C) CO3-2 1.16516e-013 9.9088 pmc + R(18O) Calcite 2.05264e-003 23.657 permil + R(13C) Calcite 1.11800e-002 -0.014995 permil + R(14C) Calcite 1.17314e-013 9.9767 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2471e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -8.8818e-013 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6157e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.506e-005 6.488e-005 + [14C] 6.804e-016 6.784e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 10.852 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.767e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -121.327 -121.326 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 2.958e-039 + H2 1.479e-039 1.481e-039 -38.830 -38.829 0.001 (0) +O(0) 3.793e-015 + O2 1.889e-015 1.892e-015 -14.724 -14.723 0.001 (0) + O[18O] 7.538e-018 7.550e-018 -17.123 -17.122 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -123.283 -123.283 0.001 (0) +[13C](4) 6.506e-005 + H[13C]O3- 5.248e-005 4.801e-005 -4.280 -4.319 -0.039 (0) + [13C]O2 1.102e-005 1.103e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + H[13C]O[18O]O- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.581e-008 4.588e-008 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.121e-008 2.186e-008 -7.506 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -134.267 -134.266 0.001 (0) +[14C](4) 6.804e-016 + H[14C]O3- 5.496e-016 5.028e-016 -15.260 -15.299 -0.039 (0) + [14C]O2 1.144e-016 1.146e-016 -15.942 -15.941 0.001 (0) + CaH[14C]O3+ 1.161e-017 1.065e-017 -16.935 -16.973 -0.037 (0) + H[14C][18O]O2- 1.097e-018 1.003e-018 -17.960 -17.999 -0.039 (0) + H[14C]O[18O]O- 1.097e-018 1.003e-018 -17.960 -17.999 -0.039 (0) + H[14C]O2[18O]- 1.097e-018 1.003e-018 -17.960 -17.999 -0.039 (0) + Ca[14C]O3 6.362e-019 6.373e-019 -18.196 -18.196 0.001 (0) + [14C]O[18O] 4.756e-019 4.763e-019 -18.323 -18.322 0.001 (0) + [14C]O3-2 3.264e-019 2.286e-019 -18.486 -18.641 -0.155 (0) + CaH[14C]O2[18O]+ 2.316e-020 2.124e-020 -19.635 -19.673 -0.037 (0) + CaH[14C][18O]O2+ 2.316e-020 2.124e-020 -19.635 -19.673 -0.037 (0) + CaH[14C]O[18O]O+ 2.316e-020 2.124e-020 -19.635 -19.673 -0.037 (0) + Ca[14C]O2[18O] 3.808e-021 3.815e-021 -20.419 -20.419 0.001 (0) + H[14C][18O]2O- 2.188e-021 2.002e-021 -20.660 -20.699 -0.039 (0) + H[14C][18O]O[18O]- 2.188e-021 2.002e-021 -20.660 -20.699 -0.039 (0) + H[14C]O[18O]2- 2.188e-021 2.002e-021 -20.660 -20.699 -0.039 (0) + [14C]O2[18O]-2 1.954e-021 1.369e-021 -20.709 -20.864 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 7.553e-018 + O[18O] 7.538e-018 7.550e-018 -17.123 -17.122 0.001 (0) + [18O]2 7.519e-021 7.532e-021 -20.124 -20.123 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -120.42 -123.28 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.84 -21.34 -1.50 [14C][18O]2 + [14C]H4(g) -131.41 -134.27 -2.86 [14C]H4 + [14C]O2(g) -14.47 -15.94 -1.47 [14C]O2 + [14C]O[18O](g) -16.85 -18.64 -1.79 [14C]O[18O] + [18O]2(g) -17.83 -20.12 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.00 -12.85 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.15 -7.45 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.94 -4.75 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.84 -10.15 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -118.47 -121.33 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -35.68 -38.83 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.83 -14.72 -2.89 O2 + O[18O](g) -14.53 -17.42 -2.89 O[18O] + + +Reaction step 64. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 64 3.2000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 2.96e-002 + Calcite 2.91e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.79e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 3.67e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 2.51e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 3.25e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 2.00e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 4.11e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 2.81e-012 4.76e-014 9.50e-011 + Ca[14C]O3(s) 3.36e-015 9.52e-018 1.14e-013 + Ca[14C]O2[18O](s) 2.07e-017 5.86e-020 7.00e-016 + Ca[14C]O[18O]2(s) 4.25e-020 1.20e-022 1.44e-018 + Ca[14C][18O]3(s) 2.91e-023 8.24e-026 9.83e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9873 permil + R(13C) 1.11418e-002 -3.4383 permil + R(14C) 1.14862e-013 9.7681 pmc + R(18O) H2O(l) 1.99520e-003 -4.9889 permil + R(18O) OH- 1.92123e-003 -41.876 permil + R(18O) H3O+ 2.04133e-003 18.019 permil + R(18O) O2(aq) 1.99520e-003 -4.9889 permil + R(13C) CO2(aq) 1.10620e-002 -10.57 permil + R(14C) CO2(aq) 1.13222e-013 9.6287 pmc + R(18O) CO2(aq) 2.07916e-003 36.885 permil + R(18O) HCO3- 1.99520e-003 -4.9889 permil + R(13C) HCO3- 1.11583e-002 -1.9623 permil + R(14C) HCO3- 1.15201e-013 9.7969 pmc + R(18O) CO3-2 1.99520e-003 -4.9889 permil + R(13C) CO3-2 1.11422e-002 -3.3946 permil + R(14C) CO3-2 1.14870e-013 9.7688 pmc + R(18O) Calcite 2.05264e-003 23.658 permil + R(13C) Calcite 1.11804e-002 0.014461 permil + R(14C) Calcite 1.15658e-013 9.8358 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2405e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -6.9944e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6519e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.507e-005 6.488e-005 + [14C] 6.708e-016 6.688e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 10.955 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.779e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -122.149 -122.148 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 1.843e-039 + H2 9.214e-040 9.229e-040 -39.036 -39.035 0.001 (0) +O(0) 9.772e-015 + O2 4.867e-015 4.875e-015 -14.313 -14.312 0.001 (0) + O[18O] 1.942e-017 1.945e-017 -16.712 -16.711 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -124.105 -124.105 0.001 (0) +[13C](4) 6.507e-005 + H[13C]O3- 5.248e-005 4.802e-005 -4.280 -4.319 -0.039 (0) + [13C]O2 1.102e-005 1.103e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + H[13C]O2[18O]- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.084e-008 6.094e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.581e-008 4.588e-008 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.121e-008 2.187e-008 -7.506 -7.660 -0.155 (0) + CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -135.095 -135.095 0.001 (0) +[14C](4) 6.708e-016 + H[14C]O3- 5.418e-016 4.957e-016 -15.266 -15.305 -0.039 (0) + [14C]O2 1.127e-016 1.129e-016 -15.948 -15.947 0.001 (0) + CaH[14C]O3+ 1.144e-017 1.050e-017 -16.941 -16.979 -0.037 (0) + H[14C][18O]O2- 1.081e-018 9.891e-019 -17.966 -18.005 -0.039 (0) + H[14C]O[18O]O- 1.081e-018 9.891e-019 -17.966 -18.005 -0.039 (0) + H[14C]O2[18O]- 1.081e-018 9.891e-019 -17.966 -18.005 -0.039 (0) + Ca[14C]O3 6.273e-019 6.283e-019 -18.203 -18.202 0.001 (0) + [14C]O[18O] 4.688e-019 4.696e-019 -18.329 -18.328 0.001 (0) + [14C]O3-2 3.218e-019 2.254e-019 -18.492 -18.647 -0.155 (0) + CaH[14C]O2[18O]+ 2.283e-020 2.094e-020 -19.642 -19.679 -0.037 (0) + CaH[14C][18O]O2+ 2.283e-020 2.094e-020 -19.642 -19.679 -0.037 (0) + CaH[14C]O[18O]O+ 2.283e-020 2.094e-020 -19.642 -19.679 -0.037 (0) + Ca[14C]O2[18O] 3.755e-021 3.761e-021 -20.425 -20.425 0.001 (0) + H[14C][18O]O[18O]- 2.157e-021 1.973e-021 -20.666 -20.705 -0.039 (0) + H[14C]O[18O]2- 2.157e-021 1.973e-021 -20.666 -20.705 -0.039 (0) + H[14C][18O]2O- 2.157e-021 1.973e-021 -20.666 -20.705 -0.039 (0) + [14C]O2[18O]-2 1.926e-021 1.349e-021 -20.715 -20.870 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 1.946e-017 + O[18O] 1.942e-017 1.945e-017 -16.712 -16.711 0.001 (0) + [18O]2 1.937e-020 1.940e-020 -19.713 -19.712 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -121.24 -124.10 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.84 -21.35 -1.50 [14C][18O]2 + [14C]H4(g) -132.23 -135.09 -2.86 [14C]H4 + [14C]O2(g) -14.48 -15.95 -1.47 [14C]O2 + [14C]O[18O](g) -16.86 -18.65 -1.79 [14C]O[18O] + [18O]2(g) -17.42 -19.71 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.01 -12.85 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.15 -7.45 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.94 -4.75 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.84 -10.15 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -119.29 -122.15 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -35.88 -39.03 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.42 -14.31 -2.89 O2 + O[18O](g) -14.12 -17.01 -2.89 O[18O] + + +Reaction step 65. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 65 3.2500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.01e-002 + Calcite 2.95e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.82e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 3.73e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 2.55e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 3.30e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 2.03e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 4.17e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 2.86e-012 4.76e-014 9.50e-011 + Ca[14C]O3(s) 3.37e-015 9.26e-018 1.12e-013 + Ca[14C]O2[18O](s) 2.07e-017 5.70e-020 6.90e-016 + Ca[14C]O[18O]2(s) 4.26e-020 1.17e-022 1.42e-018 + Ca[14C][18O]3(s) 2.91e-023 8.01e-026 9.69e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9872 permil + R(13C) 1.11421e-002 -3.4097 permil + R(14C) 1.13262e-013 9.632 pmc + R(18O) H2O(l) 1.99520e-003 -4.9887 permil + R(18O) OH- 1.92123e-003 -41.876 permil + R(18O) H3O+ 2.04133e-003 18.019 permil + R(18O) O2(aq) 1.99520e-003 -4.9887 permil + R(13C) CO2(aq) 1.10623e-002 -10.542 permil + R(14C) CO2(aq) 1.11646e-013 9.4946 pmc + R(18O) CO2(aq) 2.07916e-003 36.885 permil + R(18O) HCO3- 1.99520e-003 -4.9887 permil + R(13C) HCO3- 1.11586e-002 -1.9337 permil + R(14C) HCO3- 1.13597e-013 9.6605 pmc + R(18O) CO3-2 1.99520e-003 -4.9887 permil + R(13C) CO3-2 1.11426e-002 -3.366 permil + R(14C) CO3-2 1.13271e-013 9.6328 pmc + R(18O) Calcite 2.05264e-003 23.658 permil + R(13C) Calcite 1.11807e-002 0.043097 permil + R(14C) Calcite 1.14047e-013 9.6988 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2612e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.9976e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6469e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.507e-005 6.488e-005 + [14C] 6.614e-016 6.595e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 8.903 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.789e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -105.734 -105.733 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.084e-008 6.095e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 2.340e-035 + H2 1.170e-035 1.172e-035 -34.932 -34.931 0.001 (0) +O(0) 6.060e-023 + O2 3.018e-023 3.023e-023 -22.520 -22.520 0.001 (0) + O[18O] 1.204e-025 1.206e-025 -24.919 -24.919 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -107.690 -107.690 0.001 (0) +[13C](4) 6.507e-005 + H[13C]O3- 5.248e-005 4.802e-005 -4.280 -4.319 -0.039 (0) + [13C]O2 1.102e-005 1.103e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + H[13C][18O]O2- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-007 9.580e-008 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.084e-008 6.095e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.581e-008 4.588e-008 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.121e-008 2.187e-008 -7.506 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.211e-009 2.028e-009 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-010 1.911e-010 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -118.686 -118.686 0.001 (0) +[14C](4) 6.614e-016 + H[14C]O3- 5.343e-016 4.888e-016 -15.272 -15.311 -0.039 (0) + [14C]O2 1.112e-016 1.114e-016 -15.954 -15.953 0.001 (0) + CaH[14C]O3+ 1.128e-017 1.035e-017 -16.948 -16.985 -0.037 (0) + H[14C][18O]O2- 1.066e-018 9.753e-019 -17.972 -18.011 -0.039 (0) + H[14C]O[18O]O- 1.066e-018 9.753e-019 -17.972 -18.011 -0.039 (0) + H[14C]O2[18O]- 1.066e-018 9.753e-019 -17.972 -18.011 -0.039 (0) + Ca[14C]O3 6.185e-019 6.195e-019 -18.209 -18.208 0.001 (0) + [14C]O[18O] 4.623e-019 4.631e-019 -18.335 -18.334 0.001 (0) + [14C]O3-2 3.173e-019 2.223e-019 -18.499 -18.653 -0.155 (0) + CaH[14C]O2[18O]+ 2.251e-020 2.065e-020 -19.648 -19.685 -0.037 (0) + CaH[14C][18O]O2+ 2.251e-020 2.065e-020 -19.648 -19.685 -0.037 (0) + CaH[14C]O[18O]O+ 2.251e-020 2.065e-020 -19.648 -19.685 -0.037 (0) + Ca[14C]O2[18O] 3.702e-021 3.708e-021 -20.432 -20.431 0.001 (0) + H[14C]O[18O]2- 2.127e-021 1.946e-021 -20.672 -20.711 -0.039 (0) + H[14C][18O]2O- 2.127e-021 1.946e-021 -20.672 -20.711 -0.039 (0) + H[14C][18O]O[18O]- 2.127e-021 1.946e-021 -20.672 -20.711 -0.039 (0) + [14C]O2[18O]-2 1.899e-021 1.330e-021 -20.721 -20.876 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 1.207e-025 + O[18O] 1.204e-025 1.206e-025 -24.919 -24.919 0.001 (0) + [18O]2 1.201e-028 1.203e-028 -27.920 -27.920 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -104.83 -107.69 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.85 -21.35 -1.50 [14C][18O]2 + [14C]H4(g) -115.83 -118.69 -2.86 [14C]H4 + [14C]O2(g) -14.48 -15.95 -1.47 [14C]O2 + [14C]O[18O](g) -16.87 -18.65 -1.79 [14C]O[18O] + [18O]2(g) -25.63 -27.92 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.01 -12.86 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.16 -7.46 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.95 -4.76 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.85 -10.16 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -102.87 -105.73 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -31.78 -34.93 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -19.63 -22.52 -2.89 O2 + O[18O](g) -22.33 -25.22 -2.89 O[18O] + + +Reaction step 66. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 66 3.3000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.06e-002 + Calcite 3.00e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.85e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 3.80e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 2.60e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 3.36e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 2.07e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 4.24e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 2.90e-012 4.76e-014 9.50e-011 + Ca[14C]O3(s) 3.38e-015 9.00e-018 1.11e-013 + Ca[14C]O2[18O](s) 2.08e-017 5.54e-020 6.81e-016 + Ca[14C]O[18O]2(s) 4.27e-020 1.14e-022 1.40e-018 + Ca[14C][18O]3(s) 2.92e-023 7.79e-026 9.56e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9871 permil + R(13C) 1.11424e-002 -3.382 permil + R(14C) 1.11706e-013 9.4998 pmc + R(18O) H2O(l) 1.99520e-003 -4.9886 permil + R(18O) OH- 1.92123e-003 -41.876 permil + R(18O) H3O+ 2.04133e-003 18.019 permil + R(13C) CO2(aq) 1.10626e-002 -10.514 permil + R(14C) CO2(aq) 1.10112e-013 9.3642 pmc + R(18O) CO2(aq) 2.07916e-003 36.886 permil + R(18O) HCO3- 1.99520e-003 -4.9886 permil + R(13C) HCO3- 1.11589e-002 -1.9059 permil + R(14C) HCO3- 1.12036e-013 9.5278 pmc + R(18O) CO3-2 1.99520e-003 -4.9886 permil + R(13C) CO3-2 1.11429e-002 -3.3383 permil + R(14C) CO3-2 1.11715e-013 9.5005 pmc + R(13C) CH4(aq) 1.10626e-002 -10.514 permil + R(14C) CH4(aq) 1.10112e-013 9.3642 pmc + R(18O) Calcite 2.05264e-003 23.658 permil + R(13C) Calcite 1.11810e-002 0.070946 permil + R(14C) Calcite 1.12481e-013 9.5656 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.4425e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5046e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 1.3101e-011 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.5321e-011 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.507e-005 6.488e-005 + [14C] 6.524e-016 6.505e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.282 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.817e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 21 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 5.585e-025 + CH4 5.585e-025 5.594e-025 -24.253 -24.252 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 5.489e-015 + H2 2.745e-015 2.749e-015 -14.562 -14.561 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -63.261 -63.260 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -65.660 -65.659 0.001 (0) +[13C](-4) 6.179e-027 + [13C]H4 6.179e-027 6.189e-027 -26.209 -26.208 0.001 (0) +[13C](4) 6.507e-005 + H[13C]O3- 5.249e-005 4.802e-005 -4.280 -4.319 -0.039 (0) + [13C]O2 1.102e-005 1.103e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + H[13C]O[18O]O- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.581e-008 4.588e-008 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.121e-008 2.187e-008 -7.506 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.155 (0) +[14C](-4) 6.150e-038 + [14C]H4 6.150e-038 6.160e-038 -37.211 -37.210 0.001 (0) +[14C](4) 6.524e-016 + H[14C]O3- 5.270e-016 4.821e-016 -15.278 -15.317 -0.039 (0) + [14C]O2 1.097e-016 1.098e-016 -15.960 -15.959 0.001 (0) + CaH[14C]O3+ 1.113e-017 1.021e-017 -16.954 -16.991 -0.037 (0) + H[14C][18O]O2- 1.051e-018 9.619e-019 -17.978 -18.017 -0.039 (0) + H[14C]O[18O]O- 1.051e-018 9.619e-019 -17.978 -18.017 -0.039 (0) + H[14C]O2[18O]- 1.051e-018 9.619e-019 -17.978 -18.017 -0.039 (0) + Ca[14C]O3 6.100e-019 6.110e-019 -18.215 -18.214 0.001 (0) + [14C]O[18O] 4.560e-019 4.567e-019 -18.341 -18.340 0.001 (0) + [14C]O3-2 3.129e-019 2.192e-019 -18.505 -18.659 -0.155 (0) + CaH[14C]O2[18O]+ 2.220e-020 2.037e-020 -19.654 -19.691 -0.037 (0) + CaH[14C][18O]O2+ 2.220e-020 2.037e-020 -19.654 -19.691 -0.037 (0) + CaH[14C]O[18O]O+ 2.220e-020 2.037e-020 -19.654 -19.691 -0.037 (0) + Ca[14C]O2[18O] 3.651e-021 3.657e-021 -20.438 -20.437 0.001 (0) + H[14C][18O]2O- 2.098e-021 1.919e-021 -20.678 -20.717 -0.039 (0) + H[14C][18O]O[18O]- 2.098e-021 1.919e-021 -20.678 -20.717 -0.039 (0) + H[14C]O[18O]2- 2.098e-021 1.919e-021 -20.678 -20.717 -0.039 (0) + [14C]O2[18O]-2 1.873e-021 1.312e-021 -20.727 -20.882 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -65.660 -65.659 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -68.661 -68.660 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -23.35 -26.21 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.86 -21.36 -1.50 [14C][18O]2 + [14C]H4(g) -34.35 -37.21 -2.86 [14C]H4 + [14C]O2(g) -14.49 -15.96 -1.47 [14C]O2 + [14C]O[18O](g) -16.87 -18.66 -1.79 [14C]O[18O] + [18O]2(g) -66.37 -68.66 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.02 -12.86 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.17 -7.46 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.96 -4.76 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.85 -10.16 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -21.39 -24.25 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -11.41 -14.56 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -60.37 -63.26 -2.89 O2 + O[18O](g) -63.07 -65.96 -2.89 O[18O] + + +Reaction step 67. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 67 3.3500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.11e-002 + Calcite 3.05e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.88e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 3.86e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 2.64e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 3.41e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 2.10e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 4.31e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 2.95e-012 4.76e-014 9.50e-011 + Ca[14C]O3(s) 3.39e-015 8.76e-018 1.09e-013 + Ca[14C]O2[18O](s) 2.09e-017 5.39e-020 6.72e-016 + Ca[14C]O[18O]2(s) 4.28e-020 1.11e-022 1.38e-018 + Ca[14C][18O]3(s) 2.93e-023 7.58e-026 9.43e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9869 permil + R(13C) 1.11427e-002 -3.355 permil + R(14C) 1.10193e-013 9.371 pmc + R(18O) H2O(l) 1.99520e-003 -4.9885 permil + R(18O) OH- 1.92123e-003 -41.876 permil + R(18O) H3O+ 2.04133e-003 18.019 permil + R(13C) CO2(aq) 1.10629e-002 -10.488 permil + R(14C) CO2(aq) 1.08620e-013 9.2373 pmc + R(18O) CO2(aq) 2.07916e-003 36.886 permil + R(18O) HCO3- 1.99520e-003 -4.9885 permil + R(13C) HCO3- 1.11592e-002 -1.8789 permil + R(14C) HCO3- 1.10518e-013 9.3987 pmc + R(18O) CO3-2 1.99520e-003 -4.9885 permil + R(13C) CO3-2 1.11432e-002 -3.3113 permil + R(14C) CO3-2 1.10201e-013 9.3718 pmc + R(13C) CH4(aq) 1.10629e-002 -10.488 permil + R(14C) CH4(aq) 1.08620e-013 9.2373 pmc + R(18O) Calcite 2.05264e-003 23.658 permil + R(13C) Calcite 1.11813e-002 0.098041 permil + R(14C) Calcite 1.10957e-013 9.436 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6724e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 7.7716e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -4.2188e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.507e-005 6.488e-005 + [14C] 6.435e-016 6.416e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.675 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.826e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 7.744e-022 + CH4 7.744e-022 7.757e-022 -21.111 -21.110 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 3.350e-014 + H2 1.675e-014 1.678e-014 -13.776 -13.775 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -64.832 -64.831 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -67.231 -67.230 0.001 (0) +[13C](-4) 8.567e-024 + [13C]H4 8.567e-024 8.581e-024 -23.067 -23.066 0.001 (0) +[13C](4) 6.507e-005 + H[13C]O3- 5.249e-005 4.802e-005 -4.280 -4.319 -0.039 (0) + [13C]O2 1.102e-005 1.103e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + H[13C]O2[18O]- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.581e-008 4.589e-008 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.121e-008 2.187e-008 -7.506 -7.660 -0.155 (0) + CaH[13C]O[18O]O+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.155 (0) +[14C](-4) 8.412e-035 + [14C]H4 8.412e-035 8.426e-035 -34.075 -34.074 0.001 (0) +[14C](4) 6.435e-016 + H[14C]O3- 5.198e-016 4.756e-016 -15.284 -15.323 -0.039 (0) + [14C]O2 1.082e-016 1.083e-016 -15.966 -15.965 0.001 (0) + CaH[14C]O3+ 1.098e-017 1.007e-017 -16.960 -16.997 -0.037 (0) + H[14C][18O]O2- 1.037e-018 9.489e-019 -17.984 -18.023 -0.039 (0) + H[14C]O[18O]O- 1.037e-018 9.489e-019 -17.984 -18.023 -0.039 (0) + H[14C]O2[18O]- 1.037e-018 9.489e-019 -17.984 -18.023 -0.039 (0) + Ca[14C]O3 6.018e-019 6.028e-019 -18.221 -18.220 0.001 (0) + [14C]O[18O] 4.498e-019 4.505e-019 -18.347 -18.346 0.001 (0) + [14C]O3-2 3.087e-019 2.163e-019 -18.510 -18.665 -0.155 (0) + CaH[14C]O2[18O]+ 2.190e-020 2.009e-020 -19.660 -19.697 -0.037 (0) + CaH[14C][18O]O2+ 2.190e-020 2.009e-020 -19.660 -19.697 -0.037 (0) + CaH[14C]O[18O]O+ 2.190e-020 2.009e-020 -19.660 -19.697 -0.037 (0) + Ca[14C]O2[18O] 3.602e-021 3.608e-021 -20.443 -20.443 0.001 (0) + H[14C][18O]O[18O]- 2.069e-021 1.893e-021 -20.684 -20.723 -0.039 (0) + H[14C]O[18O]2- 2.069e-021 1.893e-021 -20.684 -20.723 -0.039 (0) + H[14C][18O]2O- 2.069e-021 1.893e-021 -20.684 -20.723 -0.039 (0) + [14C]O2[18O]-2 1.848e-021 1.294e-021 -20.733 -20.888 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -67.231 -67.230 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -70.232 -70.231 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -20.21 -23.07 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.86 -21.37 -1.50 [14C][18O]2 + [14C]H4(g) -31.21 -34.07 -2.86 [14C]H4 + [14C]O2(g) -14.50 -15.97 -1.47 [14C]O2 + [14C]O[18O](g) -16.88 -18.67 -1.79 [14C]O[18O] + [18O]2(g) -67.94 -70.23 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.03 -12.87 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.17 -7.47 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.96 -4.77 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.86 -10.17 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -18.25 -21.11 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.63 -13.78 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -61.94 -64.83 -2.89 O2 + O[18O](g) -64.64 -67.53 -2.89 O[18O] + + +Reaction step 68. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 68 3.4000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.16e-002 + Calcite 3.10e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.91e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 3.92e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 2.68e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 3.47e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 2.14e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 4.38e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 3.00e-012 4.76e-014 9.50e-011 + Ca[14C]O3(s) 3.40e-015 8.52e-018 1.08e-013 + Ca[14C]O2[18O](s) 2.09e-017 5.25e-020 6.63e-016 + Ca[14C]O[18O]2(s) 4.29e-020 1.08e-022 1.36e-018 + Ca[14C][18O]3(s) 2.94e-023 7.37e-026 9.31e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9868 permil + R(13C) 1.11430e-002 -3.3287 permil + R(14C) 1.08720e-013 9.2458 pmc + R(18O) H2O(l) 1.99520e-003 -4.9883 permil + R(18O) OH- 1.92123e-003 -41.876 permil + R(18O) H3O+ 2.04133e-003 18.02 permil + R(13C) CO2(aq) 1.10632e-002 -10.461 permil + R(14C) CO2(aq) 1.07168e-013 9.1138 pmc + R(18O) CO2(aq) 2.07916e-003 36.886 permil + R(18O) HCO3- 1.99520e-003 -4.9883 permil + R(13C) HCO3- 1.11595e-002 -1.8526 permil + R(14C) HCO3- 1.09041e-013 9.2731 pmc + R(18O) CO3-2 1.99520e-003 -4.9883 permil + R(13C) CO3-2 1.11435e-002 -3.285 permil + R(14C) CO3-2 1.08728e-013 9.2465 pmc + R(13C) CH4(aq) 1.10632e-002 -10.461 permil + R(14C) CH4(aq) 1.07168e-013 9.1138 pmc + R(18O) Calcite 2.05264e-003 23.658 permil + R(13C) Calcite 1.11816e-002 0.12441 permil + R(14C) Calcite 1.09473e-013 9.3099 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6471e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.7097e-011 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.521e-011 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.507e-005 6.488e-005 + [14C] 6.349e-016 6.331e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.823 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.217e-014 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 6 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 1.191e-020 + CH4 1.191e-020 1.193e-020 -19.924 -19.923 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 6.634e-014 + H2 3.317e-014 3.322e-014 -13.479 -13.479 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -65.425 -65.425 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -67.824 -67.824 0.001 (0) +[13C](-4) 1.318e-022 + [13C]H4 1.318e-022 1.320e-022 -21.880 -21.879 0.001 (0) +[13C](4) 6.507e-005 + H[13C]O3- 5.249e-005 4.802e-005 -4.280 -4.319 -0.039 (0) + [13C]O2 1.102e-005 1.103e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + H[13C][18O]O2- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.581e-008 4.589e-008 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.121e-008 2.187e-008 -7.506 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.211e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.089e-010 1.912e-010 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.155 (0) +[14C](-4) 1.277e-033 + [14C]H4 1.277e-033 1.279e-033 -32.894 -32.893 0.001 (0) +[14C](4) 6.349e-016 + H[14C]O3- 5.129e-016 4.692e-016 -15.290 -15.329 -0.039 (0) + [14C]O2 1.067e-016 1.069e-016 -15.972 -15.971 0.001 (0) + CaH[14C]O3+ 1.083e-017 9.935e-018 -16.965 -17.003 -0.037 (0) + H[14C][18O]O2- 1.023e-018 9.362e-019 -17.990 -18.029 -0.039 (0) + H[14C]O[18O]O- 1.023e-018 9.362e-019 -17.990 -18.029 -0.039 (0) + H[14C]O2[18O]- 1.023e-018 9.362e-019 -17.990 -18.029 -0.039 (0) + Ca[14C]O3 5.937e-019 5.947e-019 -18.226 -18.226 0.001 (0) + [14C]O[18O] 4.438e-019 4.445e-019 -18.353 -18.352 0.001 (0) + [14C]O3-2 3.046e-019 2.134e-019 -18.516 -18.671 -0.155 (0) + CaH[14C]O2[18O]+ 2.161e-020 1.982e-020 -19.665 -19.703 -0.037 (0) + CaH[14C][18O]O2+ 2.161e-020 1.982e-020 -19.665 -19.703 -0.037 (0) + CaH[14C]O[18O]O+ 2.161e-020 1.982e-020 -19.665 -19.703 -0.037 (0) + Ca[14C]O2[18O] 3.554e-021 3.560e-021 -20.449 -20.449 0.001 (0) + H[14C]O[18O]2- 2.042e-021 1.868e-021 -20.690 -20.729 -0.039 (0) + H[14C][18O]2O- 2.042e-021 1.868e-021 -20.690 -20.729 -0.039 (0) + H[14C][18O]O[18O]- 2.042e-021 1.868e-021 -20.690 -20.729 -0.039 (0) + [14C]O2[18O]-2 1.823e-021 1.277e-021 -20.739 -20.894 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -67.824 -67.824 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -70.825 -70.825 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -19.02 -21.88 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.87 -21.37 -1.50 [14C][18O]2 + [14C]H4(g) -30.03 -32.89 -2.86 [14C]H4 + [14C]O2(g) -14.50 -15.97 -1.47 [14C]O2 + [14C]O[18O](g) -16.88 -18.67 -1.79 [14C]O[18O] + [18O]2(g) -68.53 -70.82 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.03 -12.88 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.18 -7.48 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.97 -4.78 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.87 -10.18 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -17.06 -19.92 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.33 -13.48 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -62.53 -65.42 -2.89 O2 + O[18O](g) -65.23 -68.12 -2.89 O[18O] + + +Reaction step 69. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 69 3.4500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.21e-002 + Calcite 3.15e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.94e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 3.98e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 2.72e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 3.52e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 2.17e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 4.45e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 3.05e-012 4.76e-014 9.50e-011 + Ca[14C]O3(s) 3.40e-015 8.30e-018 1.06e-013 + Ca[14C]O2[18O](s) 2.10e-017 5.11e-020 6.54e-016 + Ca[14C]O[18O]2(s) 4.30e-020 1.05e-022 1.34e-018 + Ca[14C][18O]3(s) 2.94e-023 7.18e-026 9.18e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9867 permil + R(13C) 1.11433e-002 -3.3031 permil + R(14C) 1.07286e-013 9.1238 pmc + R(18O) H2O(l) 1.99520e-003 -4.9882 permil + R(18O) OH- 1.92123e-003 -41.876 permil + R(18O) H3O+ 2.04133e-003 18.02 permil + R(13C) CO2(aq) 1.10635e-002 -10.436 permil + R(14C) CO2(aq) 1.05755e-013 8.9936 pmc + R(18O) CO2(aq) 2.07916e-003 36.886 permil + R(18O) HCO3- 1.99520e-003 -4.9882 permil + R(13C) HCO3- 1.11598e-002 -1.8269 permil + R(14C) HCO3- 1.07603e-013 9.1508 pmc + R(18O) CO3-2 1.99520e-003 -4.9882 permil + R(13C) CO3-2 1.11438e-002 -3.2594 permil + R(14C) CO3-2 1.07294e-013 9.1245 pmc + R(13C) CH4(aq) 1.10635e-002 -10.436 permil + R(14C) CH4(aq) 1.05755e-013 8.9936 pmc + R(18O) Calcite 2.05264e-003 23.658 permil + R(13C) Calcite 1.11819e-002 0.15009 permil + R(14C) Calcite 1.08029e-013 9.187 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.1078e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.715e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 0 0 +Alpha 14C CH4(aq)/CO2(aq) 1 5.7732e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.508e-005 6.489e-005 + [14C] 6.265e-016 6.247e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.921 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.218e-014 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 8 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 7.164e-020 + CH4 7.164e-020 7.176e-020 -19.145 -19.144 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 1.039e-013 + H2 5.194e-014 5.203e-014 -13.284 -13.284 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -65.815 -65.814 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -68.214 -68.213 0.001 (0) +[13C](-4) 7.926e-022 + [13C]H4 7.926e-022 7.939e-022 -21.101 -21.100 0.001 (0) +[13C](4) 6.508e-005 + H[13C]O3- 5.249e-005 4.802e-005 -4.280 -4.319 -0.039 (0) + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + H[13C]O[18O]O- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-007 9.581e-008 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.581e-008 4.589e-008 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.155 (0) +[14C](-4) 7.576e-033 + [14C]H4 7.576e-033 7.588e-033 -32.121 -32.120 0.001 (0) +[14C](4) 6.265e-016 + H[14C]O3- 5.061e-016 4.630e-016 -15.296 -15.334 -0.039 (0) + [14C]O2 1.053e-016 1.055e-016 -15.978 -15.977 0.001 (0) + CaH[14C]O3+ 1.069e-017 9.804e-018 -16.971 -17.009 -0.037 (0) + H[14C][18O]O2- 1.010e-018 9.238e-019 -17.996 -18.034 -0.039 (0) + H[14C]O[18O]O- 1.010e-018 9.238e-019 -17.996 -18.034 -0.039 (0) + H[14C]O2[18O]- 1.010e-018 9.238e-019 -17.996 -18.034 -0.039 (0) + Ca[14C]O3 5.859e-019 5.869e-019 -18.232 -18.231 0.001 (0) + [14C]O[18O] 4.379e-019 4.386e-019 -18.359 -18.358 0.001 (0) + [14C]O3-2 3.006e-019 2.106e-019 -18.522 -18.677 -0.155 (0) + CaH[14C]O2[18O]+ 2.132e-020 1.956e-020 -19.671 -19.709 -0.037 (0) + CaH[14C][18O]O2+ 2.132e-020 1.956e-020 -19.671 -19.709 -0.037 (0) + CaH[14C]O[18O]O+ 2.132e-020 1.956e-020 -19.671 -19.709 -0.037 (0) + Ca[14C]O2[18O] 3.507e-021 3.513e-021 -20.455 -20.454 0.001 (0) + H[14C][18O]2O- 2.015e-021 1.843e-021 -20.696 -20.734 -0.039 (0) + H[14C][18O]O[18O]- 2.015e-021 1.843e-021 -20.696 -20.734 -0.039 (0) + H[14C]O[18O]2- 2.015e-021 1.843e-021 -20.696 -20.734 -0.039 (0) + [14C]O2[18O]-2 1.799e-021 1.260e-021 -20.745 -20.900 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -68.214 -68.213 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -71.215 -71.214 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -18.24 -21.10 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.87 -21.38 -1.50 [14C][18O]2 + [14C]H4(g) -29.26 -32.12 -2.86 [14C]H4 + [14C]O2(g) -14.51 -15.98 -1.47 [14C]O2 + [14C]O[18O](g) -16.89 -18.68 -1.79 [14C]O[18O] + [18O]2(g) -68.92 -71.21 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.04 -12.88 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.18 -7.48 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.97 -4.78 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.87 -10.18 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -16.28 -19.14 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.13 -13.28 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -62.92 -65.81 -2.89 O2 + O[18O](g) -65.62 -68.51 -2.89 O[18O] + + +Reaction step 70. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 70 3.5000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.26e-002 + Calcite 3.20e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 1.97e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 4.04e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 2.77e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 3.58e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 2.20e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 4.52e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 3.09e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.41e-015 8.08e-018 1.05e-013 + Ca[14C]O2[18O](s) 2.10e-017 4.98e-020 6.45e-016 + Ca[14C]O[18O]2(s) 4.31e-020 1.02e-022 1.32e-018 + Ca[14C][18O]3(s) 2.95e-023 6.99e-026 9.06e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9865 permil + R(13C) 1.11435e-002 -3.2782 permil + R(14C) 1.05889e-013 9.005 pmc + R(18O) H2O(l) 1.99520e-003 -4.988 permil + R(18O) OH- 1.92123e-003 -41.875 permil + R(18O) H3O+ 2.04133e-003 18.02 permil + R(13C) CO2(aq) 1.10638e-002 -10.411 permil + R(14C) CO2(aq) 1.04378e-013 8.8765 pmc + R(18O) CO2(aq) 2.07916e-003 36.886 permil + R(18O) HCO3- 1.99520e-003 -4.988 permil + R(13C) HCO3- 1.11601e-002 -1.802 permil + R(14C) HCO3- 1.06202e-013 9.0316 pmc + R(18O) CO3-2 1.99520e-003 -4.988 permil + R(13C) CO3-2 1.11440e-002 -3.2345 permil + R(14C) CO3-2 1.05897e-013 9.0057 pmc + R(13C) CH4(aq) 1.10638e-002 -10.411 permil + R(14C) CH4(aq) 1.04378e-013 8.8765 pmc + R(18O) Calcite 2.05264e-003 23.658 permil + R(13C) Calcite 1.11822e-002 0.1751 permil + R(14C) Calcite 1.06623e-013 9.0674 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -5.218e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6416e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 1.0214e-011 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -2.2204e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.508e-005 6.489e-005 + [14C] 6.184e-016 6.166e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.845 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.218e-014 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 1.781e-020 + CH4 1.781e-020 1.784e-020 -19.749 -19.749 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 7.335e-014 + H2 3.668e-014 3.674e-014 -13.436 -13.435 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -65.513 -65.512 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -67.912 -67.911 0.001 (0) +[13C](-4) 1.970e-022 + [13C]H4 1.970e-022 1.974e-022 -21.705 -21.705 0.001 (0) +[13C](4) 6.508e-005 + H[13C]O3- 5.249e-005 4.802e-005 -4.280 -4.319 -0.039 (0) + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + H[13C]O2[18O]- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.581e-008 4.589e-008 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) + CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.868e-010 1.309e-010 -9.729 -9.883 -0.155 (0) +[14C](-4) 1.859e-033 + [14C]H4 1.859e-033 1.862e-033 -32.731 -32.730 0.001 (0) +[14C](4) 6.184e-016 + H[14C]O3- 4.995e-016 4.570e-016 -15.301 -15.340 -0.039 (0) + [14C]O2 1.039e-016 1.041e-016 -15.983 -15.983 0.001 (0) + CaH[14C]O3+ 1.055e-017 9.676e-018 -16.977 -17.014 -0.037 (0) + H[14C][18O]O2- 9.966e-019 9.118e-019 -18.001 -18.040 -0.039 (0) + H[14C]O[18O]O- 9.966e-019 9.118e-019 -18.001 -18.040 -0.039 (0) + H[14C]O2[18O]- 9.966e-019 9.118e-019 -18.001 -18.040 -0.039 (0) + Ca[14C]O3 5.783e-019 5.792e-019 -18.238 -18.237 0.001 (0) + [14C]O[18O] 4.322e-019 4.329e-019 -18.364 -18.364 0.001 (0) + [14C]O3-2 2.966e-019 2.078e-019 -18.528 -18.682 -0.155 (0) + CaH[14C]O2[18O]+ 2.105e-020 1.931e-020 -19.677 -19.714 -0.037 (0) + CaH[14C][18O]O2+ 2.105e-020 1.931e-020 -19.677 -19.714 -0.037 (0) + CaH[14C]O[18O]O+ 2.105e-020 1.931e-020 -19.677 -19.714 -0.037 (0) + Ca[14C]O2[18O] 3.461e-021 3.467e-021 -20.461 -20.460 0.001 (0) + H[14C][18O]O[18O]- 1.989e-021 1.819e-021 -20.701 -20.740 -0.039 (0) + H[14C]O[18O]2- 1.989e-021 1.819e-021 -20.701 -20.740 -0.039 (0) + H[14C][18O]2O- 1.989e-021 1.819e-021 -20.701 -20.740 -0.039 (0) + [14C]O2[18O]-2 1.776e-021 1.244e-021 -20.751 -20.905 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -67.912 -67.911 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -70.913 -70.912 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -18.84 -21.70 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.88 -21.38 -1.50 [14C][18O]2 + [14C]H4(g) -29.87 -32.73 -2.86 [14C]H4 + [14C]O2(g) -14.51 -15.98 -1.47 [14C]O2 + [14C]O[18O](g) -16.90 -18.68 -1.79 [14C]O[18O] + [18O]2(g) -68.62 -70.91 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.04 -12.89 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.19 -7.49 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.98 -4.79 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.88 -10.19 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -16.89 -19.75 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.28 -13.43 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -62.62 -65.51 -2.89 O2 + O[18O](g) -65.32 -68.21 -2.89 O[18O] + + +Reaction step 71. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 71 3.5500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.31e-002 + Calcite 3.25e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.00e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 4.11e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 2.81e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 3.63e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 2.24e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 4.59e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 3.14e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.42e-015 7.88e-018 1.03e-013 + Ca[14C]O2[18O](s) 2.11e-017 4.85e-020 6.37e-016 + Ca[14C]O[18O]2(s) 4.32e-020 9.96e-023 1.31e-018 + Ca[14C][18O]3(s) 2.96e-023 6.81e-026 8.95e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9864 permil + R(13C) 1.11438e-002 -3.2539 permil + R(14C) 1.04528e-013 8.8893 pmc + R(18O) H2O(l) 1.99520e-003 -4.9879 permil + R(18O) OH- 1.92123e-003 -41.875 permil + R(18O) H3O+ 2.04133e-003 18.02 permil + R(13C) CO2(aq) 1.10641e-002 -10.387 permil + R(14C) CO2(aq) 1.03036e-013 8.7624 pmc + R(18O) CO2(aq) 2.07916e-003 36.886 permil + R(18O) HCO3- 1.99520e-003 -4.9879 permil + R(13C) HCO3- 1.11603e-002 -1.7777 permil + R(14C) HCO3- 1.04837e-013 8.9156 pmc + R(18O) CO3-2 1.99520e-003 -4.9879 permil + R(13C) CO3-2 1.11443e-002 -3.2102 permil + R(14C) CO3-2 1.04536e-013 8.89 pmc + R(13C) CH4(aq) 1.10641e-002 -10.387 permil + R(14C) CH4(aq) 1.03036e-013 8.7624 pmc + R(18O) Calcite 2.05264e-003 23.659 permil + R(13C) Calcite 1.11824e-002 0.19946 permil + R(14C) Calcite 1.05253e-013 8.9509 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -6.1062e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6257e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 1.3101e-011 0 +Alpha 14C CH4(aq)/CO2(aq) 1 9.1038e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.508e-005 6.489e-005 + [14C] 6.104e-016 6.087e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.952 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.220e-014 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 1.266e-019 + CH4 1.266e-019 1.268e-019 -18.898 -18.897 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 1.198e-013 + H2 5.989e-014 5.998e-014 -13.223 -13.222 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -65.939 -65.938 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -68.338 -68.337 0.001 (0) +[13C](-4) 1.401e-021 + [13C]H4 1.401e-021 1.403e-021 -20.854 -20.853 0.001 (0) +[13C](4) 6.508e-005 + H[13C]O3- 5.249e-005 4.802e-005 -4.280 -4.319 -0.039 (0) + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.108e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + H[13C][18O]O2- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.085e-008 6.095e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.582e-008 4.589e-008 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.642e-010 3.648e-010 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) +[14C](-4) 1.304e-032 + [14C]H4 1.304e-032 1.306e-032 -31.885 -31.884 0.001 (0) +[14C](4) 6.104e-016 + H[14C]O3- 4.931e-016 4.511e-016 -15.307 -15.346 -0.039 (0) + [14C]O2 1.026e-016 1.028e-016 -15.989 -15.988 0.001 (0) + CaH[14C]O3+ 1.041e-017 9.552e-018 -16.982 -17.020 -0.037 (0) + H[14C][18O]O2- 9.838e-019 9.001e-019 -18.007 -18.046 -0.039 (0) + H[14C]O[18O]O- 9.838e-019 9.001e-019 -18.007 -18.046 -0.039 (0) + H[14C]O2[18O]- 9.838e-019 9.001e-019 -18.007 -18.046 -0.039 (0) + Ca[14C]O3 5.708e-019 5.718e-019 -18.243 -18.243 0.001 (0) + [14C]O[18O] 4.267e-019 4.274e-019 -18.370 -18.369 0.001 (0) + [14C]O3-2 2.928e-019 2.051e-019 -18.533 -18.688 -0.155 (0) + CaH[14C]O2[18O]+ 2.078e-020 1.906e-020 -19.682 -19.720 -0.037 (0) + CaH[14C][18O]O2+ 2.078e-020 1.906e-020 -19.682 -19.720 -0.037 (0) + CaH[14C]O[18O]O+ 2.078e-020 1.906e-020 -19.682 -19.720 -0.037 (0) + Ca[14C]O2[18O] 3.417e-021 3.422e-021 -20.466 -20.466 0.001 (0) + H[14C]O[18O]2- 1.963e-021 1.796e-021 -20.707 -20.746 -0.039 (0) + H[14C][18O]2O- 1.963e-021 1.796e-021 -20.707 -20.746 -0.039 (0) + H[14C][18O]O[18O]- 1.963e-021 1.796e-021 -20.707 -20.746 -0.039 (0) + [14C]O2[18O]-2 1.753e-021 1.228e-021 -20.756 -20.911 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -68.338 -68.337 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -71.339 -71.338 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -17.99 -20.85 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.88 -21.39 -1.50 [14C][18O]2 + [14C]H4(g) -29.02 -31.88 -2.86 [14C]H4 + [14C]O2(g) -14.52 -15.99 -1.47 [14C]O2 + [14C]O[18O](g) -16.90 -18.69 -1.79 [14C]O[18O] + [18O]2(g) -69.05 -71.34 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.05 -12.89 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.20 -7.49 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.99 -4.79 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.88 -10.19 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -16.04 -18.90 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.07 -13.22 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.05 -65.94 -2.89 O2 + O[18O](g) -65.75 -68.64 -2.89 O[18O] + + +Reaction step 72. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 72 3.6000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.36e-002 + Calcite 3.30e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.03e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 4.17e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 2.85e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 3.69e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 2.27e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 4.66e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 3.19e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.43e-015 7.68e-018 1.02e-013 + Ca[14C]O2[18O](s) 2.11e-017 4.73e-020 6.29e-016 + Ca[14C]O[18O]2(s) 4.33e-020 9.70e-023 1.29e-018 + Ca[14C][18O]3(s) 2.96e-023 6.64e-026 8.83e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9862 permil + R(13C) 1.11441e-002 -3.2302 permil + R(14C) 1.03202e-013 8.7765 pmc + R(18O) H2O(l) 1.99520e-003 -4.9878 permil + R(18O) OH- 1.92123e-003 -41.875 permil + R(18O) H3O+ 2.04133e-003 18.02 permil + R(13C) CO2(aq) 1.10643e-002 -10.364 permil + R(14C) CO2(aq) 1.01729e-013 8.6512 pmc + R(18O) CO2(aq) 2.07916e-003 36.886 permil + R(18O) HCO3- 1.99520e-003 -4.9878 permil + R(13C) HCO3- 1.11606e-002 -1.754 permil + R(14C) HCO3- 1.03507e-013 8.8024 pmc + R(18O) CO3-2 1.99520e-003 -4.9878 permil + R(13C) CO3-2 1.11446e-002 -3.1865 permil + R(14C) CO3-2 1.03210e-013 8.7772 pmc + R(13C) CH4(aq) 1.10643e-002 -10.364 permil + R(14C) CH4(aq) 1.01729e-013 8.6512 pmc + R(18O) Calcite 2.05264e-003 23.659 permil + R(13C) Calcite 1.11827e-002 0.22321 permil + R(14C) Calcite 1.03917e-013 8.8373 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -6.3283e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.483e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 1.2212e-011 0 +Alpha 14C CH4(aq)/CO2(aq) 1 5.9952e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.508e-005 6.489e-005 + [14C] 6.027e-016 6.009e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.018 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.223e-014 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 4.255e-019 + CH4 4.255e-019 4.262e-019 -18.371 -18.370 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 1.622e-013 + H2 8.109e-014 8.122e-014 -13.091 -13.090 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.202 -66.201 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -68.601 -68.600 0.001 (0) +[13C](-4) 4.708e-021 + [13C]H4 4.708e-021 4.716e-021 -20.327 -20.326 0.001 (0) +[13C](4) 6.508e-005 + H[13C]O3- 5.249e-005 4.803e-005 -4.280 -4.319 -0.039 (0) + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + H[13C]O[18O]O- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.582e-008 4.589e-008 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) +[14C](-4) 4.329e-032 + [14C]H4 4.329e-032 4.336e-032 -31.364 -31.363 0.001 (0) +[14C](4) 6.027e-016 + H[14C]O3- 4.868e-016 4.454e-016 -15.313 -15.351 -0.039 (0) + [14C]O2 1.013e-016 1.015e-016 -15.994 -15.994 0.001 (0) + CaH[14C]O3+ 1.028e-017 9.431e-018 -16.988 -17.025 -0.037 (0) + H[14C][18O]O2- 9.714e-019 8.887e-019 -18.013 -18.051 -0.039 (0) + H[14C]O[18O]O- 9.714e-019 8.887e-019 -18.013 -18.051 -0.039 (0) + H[14C]O2[18O]- 9.714e-019 8.887e-019 -18.013 -18.051 -0.039 (0) + Ca[14C]O3 5.636e-019 5.645e-019 -18.249 -18.248 0.001 (0) + [14C]O[18O] 4.212e-019 4.219e-019 -18.375 -18.375 0.001 (0) + [14C]O3-2 2.891e-019 2.025e-019 -18.539 -18.693 -0.155 (0) + CaH[14C]O2[18O]+ 2.051e-020 1.882e-020 -19.688 -19.725 -0.037 (0) + CaH[14C][18O]O2+ 2.051e-020 1.882e-020 -19.688 -19.725 -0.037 (0) + CaH[14C]O[18O]O+ 2.051e-020 1.882e-020 -19.688 -19.725 -0.037 (0) + Ca[14C]O2[18O] 3.373e-021 3.379e-021 -20.472 -20.471 0.001 (0) + H[14C][18O]2O- 1.938e-021 1.773e-021 -20.713 -20.751 -0.039 (0) + H[14C][18O]O[18O]- 1.938e-021 1.773e-021 -20.713 -20.751 -0.039 (0) + H[14C]O[18O]2- 1.938e-021 1.773e-021 -20.713 -20.751 -0.039 (0) + [14C]O2[18O]-2 1.730e-021 1.212e-021 -20.762 -20.916 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -68.601 -68.600 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -71.602 -71.601 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -17.47 -20.33 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.89 -21.39 -1.50 [14C][18O]2 + [14C]H4(g) -28.50 -31.36 -2.86 [14C]H4 + [14C]O2(g) -14.52 -15.99 -1.47 [14C]O2 + [14C]O[18O](g) -16.91 -18.69 -1.79 [14C]O[18O] + [18O]2(g) -69.31 -71.60 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.05 -12.90 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.20 -7.50 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -12.99 -4.80 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.89 -10.20 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -15.51 -18.37 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.94 -13.09 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.31 -66.20 -2.89 O2 + O[18O](g) -66.01 -68.90 -2.89 O[18O] + + +Reaction step 73. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 73 3.6500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.41e-002 + Calcite 3.35e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.06e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 4.23e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 2.89e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 3.74e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 2.31e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 4.73e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 3.24e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.43e-015 7.48e-018 1.01e-013 + Ca[14C]O2[18O](s) 2.12e-017 4.61e-020 6.21e-016 + Ca[14C]O[18O]2(s) 4.34e-020 9.46e-023 1.27e-018 + Ca[14C][18O]3(s) 2.97e-023 6.47e-026 8.72e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9861 permil + R(13C) 1.11443e-002 -3.2072 permil + R(14C) 1.01909e-013 8.6665 pmc + R(18O) H2O(l) 1.99520e-003 -4.9876 permil + R(18O) OH- 1.92123e-003 -41.875 permil + R(18O) H3O+ 2.04133e-003 18.02 permil + R(13C) CO2(aq) 1.10646e-002 -10.341 permil + R(14C) CO2(aq) 1.00454e-013 8.5428 pmc + R(18O) CO2(aq) 2.07916e-003 36.887 permil + R(18O) HCO3- 1.99520e-003 -4.9876 permil + R(13C) HCO3- 1.11608e-002 -1.7309 permil + R(14C) HCO3- 1.02210e-013 8.6921 pmc + R(18O) CO3-2 1.99520e-003 -4.9876 permil + R(13C) CO3-2 1.11448e-002 -3.1635 permil + R(14C) CO3-2 1.01917e-013 8.6672 pmc + R(13C) CH4(aq) 1.10646e-002 -10.341 permil + R(14C) CH4(aq) 1.00454e-013 8.5428 pmc + R(18O) Calcite 2.05264e-003 23.659 permil + R(13C) Calcite 1.11830e-002 0.24636 permil + R(14C) Calcite 1.02615e-013 8.7266 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.774e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.58e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 1.4433e-011 0 +Alpha 14C CH4(aq)/CO2(aq) 1 2.2204e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.508e-005 6.489e-005 + [14C] 5.951e-016 5.934e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.993 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.224e-014 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 2.687e-019 + CH4 2.687e-019 2.691e-019 -18.571 -18.570 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 1.446e-013 + H2 7.228e-014 7.240e-014 -13.141 -13.140 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.102 -66.101 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -68.501 -68.500 0.001 (0) +[13C](-4) 2.973e-021 + [13C]H4 2.973e-021 2.978e-021 -20.527 -20.526 0.001 (0) +[13C](4) 6.508e-005 + H[13C]O3- 5.250e-005 4.803e-005 -4.280 -4.319 -0.039 (0) + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + H[13C]O2[18O]- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.582e-008 4.589e-008 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) + CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) +[14C](-4) 2.699e-032 + [14C]H4 2.699e-032 2.704e-032 -31.569 -31.568 0.001 (0) +[14C](4) 5.951e-016 + H[14C]O3- 4.807e-016 4.398e-016 -15.318 -15.357 -0.039 (0) + [14C]O2 1.000e-016 1.002e-016 -16.000 -15.999 0.001 (0) + CaH[14C]O3+ 1.015e-017 9.313e-018 -16.993 -17.031 -0.037 (0) + H[14C][18O]O2- 9.592e-019 8.775e-019 -18.018 -18.057 -0.039 (0) + H[14C]O[18O]O- 9.592e-019 8.775e-019 -18.018 -18.057 -0.039 (0) + H[14C]O2[18O]- 9.592e-019 8.775e-019 -18.018 -18.057 -0.039 (0) + Ca[14C]O3 5.565e-019 5.574e-019 -18.255 -18.254 0.001 (0) + [14C]O[18O] 4.160e-019 4.167e-019 -18.381 -18.380 0.001 (0) + [14C]O3-2 2.855e-019 2.000e-019 -18.544 -18.699 -0.155 (0) + CaH[14C]O2[18O]+ 2.025e-020 1.858e-020 -19.693 -19.731 -0.037 (0) + CaH[14C][18O]O2+ 2.025e-020 1.858e-020 -19.693 -19.731 -0.037 (0) + CaH[14C]O[18O]O+ 2.025e-020 1.858e-020 -19.693 -19.731 -0.037 (0) + Ca[14C]O2[18O] 3.331e-021 3.337e-021 -20.477 -20.477 0.001 (0) + H[14C][18O]O[18O]- 1.914e-021 1.751e-021 -20.718 -20.757 -0.039 (0) + H[14C]O[18O]2- 1.914e-021 1.751e-021 -20.718 -20.757 -0.039 (0) + H[14C][18O]2O- 1.914e-021 1.751e-021 -20.718 -20.757 -0.039 (0) + [14C]O2[18O]-2 1.709e-021 1.197e-021 -20.767 -20.922 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -68.501 -68.500 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -71.502 -71.501 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -17.67 -20.53 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.90 -21.40 -1.50 [14C][18O]2 + [14C]H4(g) -28.71 -31.57 -2.86 [14C]H4 + [14C]O2(g) -14.53 -16.00 -1.47 [14C]O2 + [14C]O[18O](g) -16.91 -18.70 -1.79 [14C]O[18O] + [18O]2(g) -69.21 -71.50 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.06 -12.90 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.21 -7.50 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.00 -4.80 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.89 -10.20 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -15.71 -18.57 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.99 -13.14 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.21 -66.10 -2.89 O2 + O[18O](g) -65.91 -68.80 -2.89 O[18O] + + +Reaction step 74. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 74 3.7000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.46e-002 + Calcite 3.40e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.09e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 4.29e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 2.94e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 3.80e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 2.34e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 4.80e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 3.28e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.44e-015 7.30e-018 9.96e-014 + Ca[14C]O2[18O](s) 2.12e-017 4.49e-020 6.13e-016 + Ca[14C]O[18O]2(s) 4.35e-020 9.23e-023 1.26e-018 + Ca[14C][18O]3(s) 2.98e-023 6.31e-026 8.61e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.986 permil + R(13C) 1.11446e-002 -3.1847 permil + R(14C) 1.00648e-013 8.5593 pmc + R(18O) H2O(l) 1.99520e-003 -4.9875 permil + R(18O) OH- 1.92123e-003 -41.875 permil + R(18O) H3O+ 2.04133e-003 18.02 permil + R(13C) CO2(aq) 1.10648e-002 -10.318 permil + R(14C) CO2(aq) 9.92111e-014 8.4371 pmc + R(18O) CO2(aq) 2.07917e-003 36.887 permil + R(18O) HCO3- 1.99520e-003 -4.9875 permil + R(13C) HCO3- 1.11611e-002 -1.7083 permil + R(14C) HCO3- 1.00945e-013 8.5846 pmc + R(18O) CO3-2 1.99520e-003 -4.9875 permil + R(13C) CO3-2 1.11451e-002 -3.141 permil + R(14C) CO3-2 1.00655e-013 8.5599 pmc + R(13C) CH4(aq) 1.10648e-002 -10.318 permil + R(14C) CH4(aq) 9.92111e-014 8.4371 pmc + R(18O) Calcite 2.05264e-003 23.659 permil + R(13C) Calcite 1.11832e-002 0.26894 permil + R(14C) Calcite 1.01345e-013 8.6186 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -6.3283e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.4961e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -4.1078e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.6542e-011 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.508e-005 6.489e-005 + [14C] 5.878e-016 5.861e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.942 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.224e-014 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 1.067e-019 + CH4 1.067e-019 1.069e-019 -18.972 -18.971 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 1.148e-013 + H2 5.738e-014 5.748e-014 -13.241 -13.241 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -65.901 -65.901 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -68.300 -68.300 0.001 (0) +[13C](-4) 1.181e-021 + [13C]H4 1.181e-021 1.183e-021 -20.928 -20.927 0.001 (0) +[13C](4) 6.508e-005 + H[13C]O3- 5.250e-005 4.803e-005 -4.280 -4.319 -0.039 (0) + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + H[13C][18O]O2- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-007 9.582e-008 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.582e-008 4.589e-008 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) +[14C](-4) 1.059e-032 + [14C]H4 1.059e-032 1.060e-032 -31.975 -31.975 0.001 (0) +[14C](4) 5.878e-016 + H[14C]O3- 4.748e-016 4.344e-016 -15.323 -15.362 -0.039 (0) + [14C]O2 9.879e-017 9.896e-017 -16.005 -16.005 0.001 (0) + CaH[14C]O3+ 1.003e-017 9.197e-018 -16.999 -17.036 -0.037 (0) + H[14C][18O]O2- 9.473e-019 8.667e-019 -18.024 -18.062 -0.039 (0) + H[14C]O[18O]O- 9.473e-019 8.667e-019 -18.024 -18.062 -0.039 (0) + H[14C]O2[18O]- 9.473e-019 8.667e-019 -18.024 -18.062 -0.039 (0) + Ca[14C]O3 5.496e-019 5.505e-019 -18.260 -18.259 0.001 (0) + [14C]O[18O] 4.108e-019 4.115e-019 -18.386 -18.386 0.001 (0) + [14C]O3-2 2.820e-019 1.975e-019 -18.550 -18.704 -0.155 (0) + CaH[14C]O2[18O]+ 2.000e-020 1.835e-020 -19.699 -19.736 -0.037 (0) + CaH[14C][18O]O2+ 2.000e-020 1.835e-020 -19.699 -19.736 -0.037 (0) + CaH[14C]O[18O]O+ 2.000e-020 1.835e-020 -19.699 -19.736 -0.037 (0) + Ca[14C]O2[18O] 3.290e-021 3.295e-021 -20.483 -20.482 0.001 (0) + H[14C]O[18O]2- 1.890e-021 1.729e-021 -20.724 -20.762 -0.039 (0) + H[14C][18O]2O- 1.890e-021 1.729e-021 -20.724 -20.762 -0.039 (0) + H[14C][18O]O[18O]- 1.890e-021 1.729e-021 -20.724 -20.762 -0.039 (0) + [14C]O2[18O]-2 1.688e-021 1.182e-021 -20.773 -20.927 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -68.300 -68.300 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -71.301 -71.301 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -18.07 -20.93 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.90 -21.40 -1.50 [14C][18O]2 + [14C]H4(g) -29.11 -31.97 -2.86 [14C]H4 + [14C]O2(g) -14.54 -16.00 -1.47 [14C]O2 + [14C]O[18O](g) -16.92 -18.70 -1.79 [14C]O[18O] + [18O]2(g) -69.01 -71.30 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.06 -12.91 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.21 -7.51 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.00 -4.81 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.90 -10.21 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -16.11 -18.97 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.09 -13.24 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.01 -65.90 -2.89 O2 + O[18O](g) -65.71 -68.60 -2.89 O[18O] + + +Reaction step 75. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 75 3.7500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.51e-002 + Calcite 3.45e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.12e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 4.36e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 2.98e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 3.85e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 2.37e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 4.87e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 3.33e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.45e-015 7.12e-018 9.84e-014 + Ca[14C]O2[18O](s) 2.12e-017 4.38e-020 6.06e-016 + Ca[14C]O[18O]2(s) 4.36e-020 9.00e-023 1.24e-018 + Ca[14C][18O]3(s) 2.98e-023 6.16e-026 8.51e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9858 permil + R(13C) 1.11448e-002 -3.1627 permil + R(14C) 9.94173e-014 8.4547 pmc + R(18O) H2O(l) 1.99520e-003 -4.9873 permil + R(18O) OH- 1.92123e-003 -41.875 permil + R(18O) H3O+ 2.04133e-003 18.021 permil + R(13C) CO2(aq) 1.10651e-002 -10.297 permil + R(14C) CO2(aq) 9.79983e-014 8.334 pmc + R(18O) CO2(aq) 2.07917e-003 36.887 permil + R(18O) HCO3- 1.99520e-003 -4.9873 permil + R(13C) HCO3- 1.11613e-002 -1.6863 permil + R(14C) HCO3- 9.97109e-014 8.4796 pmc + R(18O) CO3-2 1.99520e-003 -4.9873 permil + R(13C) CO3-2 1.11453e-002 -3.119 permil + R(14C) CO3-2 9.94249e-014 8.4553 pmc + R(13C) CH4(aq) 1.10651e-002 -10.297 permil + R(14C) CH4(aq) 9.79983e-014 8.334 pmc + R(18O) Calcite 2.05264e-003 23.659 permil + R(13C) Calcite 1.11835e-002 0.29097 permil + R(14C) Calcite 1.00106e-013 8.5133 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.5543e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6457e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -7.2164e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -9.3259e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.508e-005 6.489e-005 + [14C] 5.806e-016 5.789e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.018 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.222e-014 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 11 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 4.300e-019 + CH4 4.300e-019 4.307e-019 -18.366 -18.366 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 1.626e-013 + H2 8.130e-014 8.144e-014 -13.090 -13.089 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.204 -66.203 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -68.603 -68.602 0.001 (0) +[13C](-4) 4.758e-021 + [13C]H4 4.758e-021 4.766e-021 -20.323 -20.322 0.001 (0) +[13C](4) 6.508e-005 + H[13C]O3- 5.250e-005 4.803e-005 -4.280 -4.319 -0.039 (0) + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + H[13C]O[18O]O- 1.047e-007 9.583e-008 -6.980 -7.019 -0.039 (0) + H[13C]O2[18O]- 1.047e-007 9.583e-008 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-007 9.583e-008 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.582e-008 4.589e-008 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) +[14C](-4) 4.214e-032 + [14C]H4 4.214e-032 4.221e-032 -31.375 -31.375 0.001 (0) +[14C](4) 5.806e-016 + H[14C]O3- 4.690e-016 4.291e-016 -15.329 -15.367 -0.039 (0) + [14C]O2 9.759e-017 9.775e-017 -16.011 -16.010 0.001 (0) + CaH[14C]O3+ 9.904e-018 9.085e-018 -17.004 -17.042 -0.037 (0) + H[14C][18O]O2- 9.357e-019 8.561e-019 -18.029 -18.067 -0.039 (0) + H[14C]O[18O]O- 9.357e-019 8.561e-019 -18.029 -18.067 -0.039 (0) + H[14C]O2[18O]- 9.357e-019 8.561e-019 -18.029 -18.067 -0.039 (0) + Ca[14C]O3 5.429e-019 5.438e-019 -18.265 -18.265 0.001 (0) + [14C]O[18O] 4.058e-019 4.065e-019 -18.392 -18.391 0.001 (0) + [14C]O3-2 2.785e-019 1.951e-019 -18.555 -18.710 -0.155 (0) + CaH[14C]O2[18O]+ 1.976e-020 1.813e-020 -19.704 -19.742 -0.037 (0) + CaH[14C][18O]O2+ 1.976e-020 1.813e-020 -19.704 -19.742 -0.037 (0) + CaH[14C]O[18O]O+ 1.976e-020 1.813e-020 -19.704 -19.742 -0.037 (0) + Ca[14C]O2[18O] 3.250e-021 3.255e-021 -20.488 -20.487 0.001 (0) + H[14C][18O]2O- 1.867e-021 1.708e-021 -20.729 -20.768 -0.039 (0) + H[14C][18O]O[18O]- 1.867e-021 1.708e-021 -20.729 -20.768 -0.039 (0) + H[14C]O[18O]2- 1.867e-021 1.708e-021 -20.729 -20.768 -0.039 (0) + [14C]O2[18O]-2 1.667e-021 1.168e-021 -20.778 -20.933 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -68.603 -68.602 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -71.604 -71.603 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -17.46 -20.32 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.91 -21.41 -1.50 [14C][18O]2 + [14C]H4(g) -28.51 -31.37 -2.86 [14C]H4 + [14C]O2(g) -14.54 -16.01 -1.47 [14C]O2 + [14C]O[18O](g) -16.92 -18.71 -1.79 [14C]O[18O] + [18O]2(g) -69.31 -71.60 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.07 -12.92 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.22 -7.52 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.01 -4.82 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.91 -10.22 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -15.51 -18.37 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.94 -13.09 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.31 -66.20 -2.89 O2 + O[18O](g) -66.01 -68.90 -2.89 O[18O] + + +Reaction step 76. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 76 3.8000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.56e-002 + Calcite 3.49e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.15e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 4.42e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 3.02e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 3.91e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 2.41e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 4.94e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 3.38e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.46e-015 6.95e-018 9.72e-014 + Ca[14C]O2[18O](s) 2.13e-017 4.28e-020 5.99e-016 + Ca[14C]O[18O]2(s) 4.37e-020 8.78e-023 1.23e-018 + Ca[14C][18O]3(s) 2.99e-023 6.01e-026 8.41e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9857 permil + R(13C) 1.11451e-002 -3.1413 permil + R(14C) 9.82167e-014 8.3526 pmc + R(18O) H2O(l) 1.99520e-003 -4.9872 permil + R(18O) OH- 1.92123e-003 -41.875 permil + R(18O) H3O+ 2.04134e-003 18.021 permil + R(13C) CO2(aq) 1.10653e-002 -10.275 permil + R(14C) CO2(aq) 9.68149e-014 8.2333 pmc + R(18O) CO2(aq) 2.07917e-003 36.887 permil + R(18O) HCO3- 1.99520e-003 -4.9872 permil + R(13C) HCO3- 1.11616e-002 -1.6649 permil + R(14C) HCO3- 9.85068e-014 8.3772 pmc + R(18O) CO3-2 1.99520e-003 -4.9872 permil + R(13C) CO3-2 1.11456e-002 -3.0976 permil + R(14C) CO3-2 9.82243e-014 8.3532 pmc + R(13C) CH4(aq) 1.10653e-002 -10.275 permil + R(14C) CH4(aq) 9.68149e-014 8.2333 pmc + R(18O) Calcite 2.05264e-003 23.659 permil + R(13C) Calcite 1.11837e-002 0.31246 permil + R(14C) Calcite 9.88974e-014 8.4104 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.6637e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7072e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 2.8866e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -2.9976e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.509e-005 6.490e-005 + [14C] 5.736e-016 5.719e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.042 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.221e-014 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 6.625e-019 + CH4 6.625e-019 6.636e-019 -18.179 -18.178 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 1.812e-013 + H2 9.058e-014 9.073e-014 -13.043 -13.042 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.298 -66.297 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -68.697 -68.696 0.001 (0) +[13C](-4) 7.331e-021 + [13C]H4 7.331e-021 7.343e-021 -20.135 -20.134 0.001 (0) +[13C](4) 6.509e-005 + H[13C]O3- 5.250e-005 4.803e-005 -4.280 -4.318 -0.039 (0) + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + H[13C]O2[18O]- 1.047e-007 9.583e-008 -6.980 -7.019 -0.039 (0) + H[13C][18O]O2- 1.047e-007 9.583e-008 -6.980 -7.019 -0.039 (0) + H[13C]O[18O]O- 1.047e-007 9.583e-008 -6.980 -7.019 -0.039 (0) + Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.582e-008 4.590e-008 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) + CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) +[14C](-4) 6.414e-032 + [14C]H4 6.414e-032 6.425e-032 -31.193 -31.192 0.001 (0) +[14C](4) 5.736e-016 + H[14C]O3- 4.633e-016 4.239e-016 -15.334 -15.373 -0.039 (0) + [14C]O2 9.641e-017 9.657e-017 -16.016 -16.015 0.001 (0) + CaH[14C]O3+ 9.784e-018 8.975e-018 -17.009 -17.047 -0.037 (0) + H[14C][18O]O2- 9.244e-019 8.457e-019 -18.034 -18.073 -0.039 (0) + H[14C]O[18O]O- 9.244e-019 8.457e-019 -18.034 -18.073 -0.039 (0) + H[14C]O2[18O]- 9.244e-019 8.457e-019 -18.034 -18.073 -0.039 (0) + Ca[14C]O3 5.364e-019 5.372e-019 -18.271 -18.270 0.001 (0) + [14C]O[18O] 4.009e-019 4.016e-019 -18.397 -18.396 0.001 (0) + [14C]O3-2 2.751e-019 1.928e-019 -18.560 -18.715 -0.155 (0) + CaH[14C]O2[18O]+ 1.952e-020 1.791e-020 -19.709 -19.747 -0.037 (0) + CaH[14C][18O]O2+ 1.952e-020 1.791e-020 -19.709 -19.747 -0.037 (0) + CaH[14C]O[18O]O+ 1.952e-020 1.791e-020 -19.709 -19.747 -0.037 (0) + Ca[14C]O2[18O] 3.210e-021 3.216e-021 -20.493 -20.493 0.001 (0) + H[14C][18O]O[18O]- 1.844e-021 1.687e-021 -20.734 -20.773 -0.039 (0) + H[14C]O[18O]2- 1.844e-021 1.687e-021 -20.734 -20.773 -0.039 (0) + H[14C][18O]2O- 1.844e-021 1.687e-021 -20.734 -20.773 -0.039 (0) + [14C]O2[18O]-2 1.647e-021 1.154e-021 -20.783 -20.938 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -68.697 -68.696 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -71.698 -71.697 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -17.27 -20.13 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.91 -21.42 -1.50 [14C][18O]2 + [14C]H4(g) -28.33 -31.19 -2.86 [14C]H4 + [14C]O2(g) -14.55 -16.02 -1.47 [14C]O2 + [14C]O[18O](g) -16.93 -18.72 -1.79 [14C]O[18O] + [18O]2(g) -69.41 -71.70 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.08 -12.92 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.22 -7.52 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.01 -4.82 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.91 -10.22 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -15.32 -18.18 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.89 -13.04 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.40 -66.30 -2.89 O2 + O[18O](g) -66.10 -69.00 -2.89 O[18O] + + +Reaction step 77. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 77 3.8500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.61e-002 + Calcite 3.54e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.18e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 4.48e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 3.06e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 3.96e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 2.44e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 5.01e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 3.43e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.46e-015 6.78e-018 9.60e-014 + Ca[14C]O2[18O](s) 2.13e-017 4.18e-020 5.91e-016 + Ca[14C]O[18O]2(s) 4.38e-020 8.57e-023 1.21e-018 + Ca[14C][18O]3(s) 2.99e-023 5.87e-026 8.31e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9856 permil + R(13C) 1.11453e-002 -3.1204 permil + R(14C) 9.70448e-014 8.2529 pmc + R(18O) H2O(l) 1.99520e-003 -4.9871 permil + R(18O) OH- 1.92123e-003 -41.875 permil + R(18O) H3O+ 2.04134e-003 18.021 permil + R(13C) CO2(aq) 1.10656e-002 -10.255 permil + R(14C) CO2(aq) 9.56597e-014 8.1351 pmc + R(18O) CO2(aq) 2.07917e-003 36.887 permil + R(18O) HCO3- 1.99520e-003 -4.9871 permil + R(13C) HCO3- 1.11618e-002 -1.644 permil + R(14C) HCO3- 9.73314e-014 8.2773 pmc + R(18O) CO3-2 1.99520e-003 -4.9871 permil + R(13C) CO3-2 1.11458e-002 -3.0767 permil + R(14C) CO3-2 9.70523e-014 8.2535 pmc + R(13C) CH4(aq) 1.10656e-002 -10.255 permil + R(14C) CH4(aq) 9.56597e-014 8.1351 pmc + R(18O) Calcite 2.05264e-003 23.659 permil + R(13C) Calcite 1.11839e-002 0.33345 permil + R(14C) Calcite 9.77174e-014 8.3101 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -6.6613e-013 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6634e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -3.3307e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -3.3307e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.509e-005 6.490e-005 + [14C] 5.667e-016 5.651e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.045 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.219e-014 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 7.017e-019 + CH4 7.017e-019 7.028e-019 -18.154 -18.153 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 1.838e-013 + H2 9.189e-014 9.204e-014 -13.037 -13.036 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.310 -66.310 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -68.709 -68.709 0.001 (0) +[13C](-4) 7.765e-021 + [13C]H4 7.765e-021 7.777e-021 -20.110 -20.109 0.001 (0) +[13C](4) 6.509e-005 + H[13C]O3- 5.250e-005 4.803e-005 -4.280 -4.318 -0.039 (0) + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + H[13C][18O]O2- 1.047e-007 9.583e-008 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.047e-007 9.583e-008 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.047e-007 9.583e-008 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.582e-008 4.590e-008 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) +[14C](-4) 6.712e-032 + [14C]H4 6.712e-032 6.723e-032 -31.173 -31.172 0.001 (0) +[14C](4) 5.667e-016 + H[14C]O3- 4.578e-016 4.188e-016 -15.339 -15.378 -0.039 (0) + [14C]O2 9.526e-017 9.541e-017 -16.021 -16.020 0.001 (0) + CaH[14C]O3+ 9.667e-018 8.868e-018 -17.015 -17.052 -0.037 (0) + H[14C][18O]O2- 9.134e-019 8.356e-019 -18.039 -18.078 -0.039 (0) + H[14C]O[18O]O- 9.134e-019 8.356e-019 -18.039 -18.078 -0.039 (0) + H[14C]O2[18O]- 9.134e-019 8.356e-019 -18.039 -18.078 -0.039 (0) + Ca[14C]O3 5.300e-019 5.308e-019 -18.276 -18.275 0.001 (0) + [14C]O[18O] 3.961e-019 3.968e-019 -18.402 -18.401 0.001 (0) + [14C]O3-2 2.719e-019 1.905e-019 -18.566 -18.720 -0.155 (0) + CaH[14C]O2[18O]+ 1.929e-020 1.769e-020 -19.715 -19.752 -0.037 (0) + CaH[14C][18O]O2+ 1.929e-020 1.769e-020 -19.715 -19.752 -0.037 (0) + CaH[14C]O[18O]O+ 1.929e-020 1.769e-020 -19.715 -19.752 -0.037 (0) + Ca[14C]O2[18O] 3.172e-021 3.177e-021 -20.499 -20.498 0.001 (0) + H[14C]O[18O]2- 1.822e-021 1.667e-021 -20.739 -20.778 -0.039 (0) + H[14C][18O]2O- 1.822e-021 1.667e-021 -20.739 -20.778 -0.039 (0) + H[14C][18O]O[18O]- 1.822e-021 1.667e-021 -20.739 -20.778 -0.039 (0) + [14C]O2[18O]-2 1.627e-021 1.140e-021 -20.789 -20.943 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -68.709 -68.709 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -71.710 -71.710 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -17.25 -20.11 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.92 -21.42 -1.50 [14C][18O]2 + [14C]H4(g) -28.31 -31.17 -2.86 [14C]H4 + [14C]O2(g) -14.55 -16.02 -1.47 [14C]O2 + [14C]O[18O](g) -16.93 -18.72 -1.79 [14C]O[18O] + [18O]2(g) -69.42 -71.71 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.08 -12.93 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.23 -7.53 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.02 -4.83 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.92 -10.23 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -15.29 -18.15 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.89 -13.04 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.42 -66.31 -2.89 O2 + O[18O](g) -66.12 -69.01 -2.89 O[18O] + + +Reaction step 78. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 78 3.9000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.66e-002 + Calcite 3.59e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.21e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 4.54e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 3.11e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 4.02e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 2.47e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 5.08e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 3.48e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.47e-015 6.62e-018 9.49e-014 + Ca[14C]O2[18O](s) 2.14e-017 4.08e-020 5.84e-016 + Ca[14C]O[18O]2(s) 4.39e-020 8.37e-023 1.20e-018 + Ca[14C][18O]3(s) 3.00e-023 5.73e-026 8.21e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9854 permil + R(13C) 1.11455e-002 -3.1 permil + R(14C) 9.59005e-014 8.1556 pmc + R(18O) H2O(l) 1.99520e-003 -4.9869 permil + R(18O) OH- 1.92123e-003 -41.874 permil + R(18O) H3O+ 2.04134e-003 18.021 permil + R(13C) CO2(aq) 1.10658e-002 -10.234 permil + R(14C) CO2(aq) 9.45318e-014 8.0392 pmc + R(18O) CO2(aq) 2.07917e-003 36.887 permil + R(18O) HCO3- 1.99520e-003 -4.9869 permil + R(13C) HCO3- 1.11620e-002 -1.6235 permil + R(14C) HCO3- 9.61837e-014 8.1797 pmc + R(18O) CO3-2 1.99520e-003 -4.9869 permil + R(13C) CO3-2 1.11460e-002 -3.0563 permil + R(14C) CO3-2 9.59079e-014 8.1562 pmc + R(13C) CH4(aq) 1.10658e-002 -10.234 permil + R(14C) CH4(aq) 9.45318e-014 8.0392 pmc + R(18O) Calcite 2.05264e-003 23.66 permil + R(13C) Calcite 1.11842e-002 0.35394 permil + R(14C) Calcite 9.65651e-014 8.2121 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -7.6605e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7176e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 1.199e-011 0 +Alpha 14C CH4(aq)/CO2(aq) 1 5.7732e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.509e-005 6.490e-005 + [14C] 5.600e-016 5.584e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.067 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.221e-014 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 1.054e-018 + CH4 1.054e-018 1.056e-018 -17.977 -17.976 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 2.035e-013 + H2 1.017e-013 1.019e-013 -12.993 -12.992 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.399 -66.398 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -68.798 -68.797 0.001 (0) +[13C](-4) 1.166e-020 + [13C]H4 1.166e-020 1.168e-020 -19.933 -19.933 0.001 (0) +[13C](4) 6.509e-005 + H[13C]O3- 5.250e-005 4.803e-005 -4.280 -4.318 -0.039 (0) + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + H[13C]O[18O]O- 1.047e-007 9.583e-008 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.047e-007 9.583e-008 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.047e-007 9.583e-008 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.582e-008 4.590e-008 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) + H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) + H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.719 -0.039 (0) + [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) +[14C](-4) 9.963e-032 + [14C]H4 9.963e-032 9.979e-032 -31.002 -31.001 0.001 (0) +[14C](4) 5.600e-016 + H[14C]O3- 4.524e-016 4.139e-016 -15.344 -15.383 -0.039 (0) + [14C]O2 9.414e-017 9.429e-017 -16.026 -16.026 0.001 (0) + CaH[14C]O3+ 9.553e-018 8.763e-018 -17.020 -17.057 -0.037 (0) + H[14C][18O]O2- 9.026e-019 8.258e-019 -18.044 -18.083 -0.039 (0) + H[14C]O[18O]O- 9.026e-019 8.258e-019 -18.044 -18.083 -0.039 (0) + H[14C]O2[18O]- 9.026e-019 8.258e-019 -18.044 -18.083 -0.039 (0) + Ca[14C]O3 5.237e-019 5.246e-019 -18.281 -18.280 0.001 (0) + [14C]O[18O] 3.914e-019 3.921e-019 -18.407 -18.407 0.001 (0) + [14C]O3-2 2.687e-019 1.882e-019 -18.571 -18.725 -0.155 (0) + CaH[14C]O2[18O]+ 1.906e-020 1.748e-020 -19.720 -19.757 -0.037 (0) + CaH[14C][18O]O2+ 1.906e-020 1.748e-020 -19.720 -19.757 -0.037 (0) + CaH[14C]O[18O]O+ 1.906e-020 1.748e-020 -19.720 -19.757 -0.037 (0) + Ca[14C]O2[18O] 3.135e-021 3.140e-021 -20.504 -20.503 0.001 (0) + H[14C][18O]2O- 1.801e-021 1.648e-021 -20.745 -20.783 -0.039 (0) + H[14C][18O]O[18O]- 1.801e-021 1.648e-021 -20.745 -20.783 -0.039 (0) + H[14C]O[18O]2- 1.801e-021 1.648e-021 -20.745 -20.783 -0.039 (0) + [14C]O2[18O]-2 1.608e-021 1.127e-021 -20.794 -20.948 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -68.798 -68.797 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -71.799 -71.798 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -17.07 -19.93 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.92 -21.43 -1.50 [14C][18O]2 + [14C]H4(g) -28.14 -31.00 -2.86 [14C]H4 + [14C]O2(g) -14.56 -16.03 -1.47 [14C]O2 + [14C]O[18O](g) -16.94 -18.73 -1.79 [14C]O[18O] + [18O]2(g) -69.51 -71.80 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.09 -12.93 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.23 -7.53 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.02 -4.83 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.92 -10.23 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -15.12 -17.98 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.84 -12.99 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.51 -66.40 -2.89 O2 + O[18O](g) -66.21 -69.10 -2.89 O[18O] + + +Reaction step 79. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 79 3.9500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.71e-002 + Calcite 3.64e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.24e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 4.60e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 3.15e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 4.07e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 2.51e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 5.15e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 3.52e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.48e-015 6.47e-018 9.38e-014 + Ca[14C]O2[18O](s) 2.14e-017 3.98e-020 5.78e-016 + Ca[14C]O[18O]2(s) 4.39e-020 8.18e-023 1.19e-018 + Ca[14C][18O]3(s) 3.01e-023 5.59e-026 8.11e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9853 permil + R(13C) 1.11458e-002 -3.08 permil + R(14C) 9.47829e-014 8.0605 pmc + R(18O) H2O(l) 1.99520e-003 -4.9868 permil + R(18O) OH- 1.92123e-003 -41.874 permil + R(18O) H3O+ 2.04134e-003 18.021 permil + R(13C) CO2(aq) 1.10660e-002 -10.215 permil + R(14C) CO2(aq) 9.34301e-014 7.9455 pmc + R(18O) CO2(aq) 2.07917e-003 36.887 permil + R(18O) HCO3- 1.99520e-003 -4.9868 permil + R(13C) HCO3- 1.11623e-002 -1.6035 permil + R(14C) HCO3- 9.50628e-014 8.0843 pmc + R(18O) CO3-2 1.99520e-003 -4.9868 permil + R(13C) CO3-2 1.11463e-002 -3.0363 permil + R(14C) CO3-2 9.47902e-014 8.0612 pmc + R(13C) CH4(aq) 1.10660e-002 -10.215 permil + R(14C) CH4(aq) 9.34301e-014 7.9455 pmc + R(18O) Calcite 2.05264e-003 23.66 permil + R(13C) Calcite 1.11844e-002 0.37395 permil + R(14C) Calcite 9.54398e-014 8.1164 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 2.2204e-013 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5075e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -3.1086e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -3.1086e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.509e-005 6.490e-005 + [14C] 5.535e-016 5.519e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.080 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.220e-014 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 1.350e-018 + CH4 1.350e-018 1.352e-018 -17.870 -17.869 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 2.164e-013 + H2 1.082e-013 1.084e-013 -12.966 -12.965 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.453 -66.452 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -68.852 -68.851 0.001 (0) +[13C](-4) 1.494e-020 + [13C]H4 1.494e-020 1.497e-020 -19.826 -19.825 0.001 (0) +[13C](4) 6.509e-005 + H[13C]O3- 5.250e-005 4.803e-005 -4.280 -4.318 -0.039 (0) + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + H[13C]O2[18O]- 1.048e-007 9.583e-008 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-007 9.583e-008 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-007 9.583e-008 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.086e-008 6.096e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.582e-008 4.590e-008 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) + CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) +[14C](-4) 1.261e-031 + [14C]H4 1.261e-031 1.264e-031 -30.899 -30.898 0.001 (0) +[14C](4) 5.535e-016 + H[14C]O3- 4.471e-016 4.091e-016 -15.350 -15.388 -0.039 (0) + [14C]O2 9.304e-017 9.319e-017 -16.031 -16.031 0.001 (0) + CaH[14C]O3+ 9.442e-018 8.661e-018 -17.025 -17.062 -0.037 (0) + H[14C][18O]O2- 8.921e-019 8.162e-019 -18.050 -18.088 -0.039 (0) + H[14C]O[18O]O- 8.921e-019 8.162e-019 -18.050 -18.088 -0.039 (0) + H[14C]O2[18O]- 8.921e-019 8.162e-019 -18.050 -18.088 -0.039 (0) + Ca[14C]O3 5.176e-019 5.185e-019 -18.286 -18.285 0.001 (0) + [14C]O[18O] 3.869e-019 3.875e-019 -18.412 -18.412 0.001 (0) + [14C]O3-2 2.655e-019 1.860e-019 -18.576 -18.730 -0.155 (0) + CaH[14C]O2[18O]+ 1.884e-020 1.728e-020 -19.725 -19.762 -0.037 (0) + CaH[14C][18O]O2+ 1.884e-020 1.728e-020 -19.725 -19.762 -0.037 (0) + CaH[14C]O[18O]O+ 1.884e-020 1.728e-020 -19.725 -19.762 -0.037 (0) + Ca[14C]O2[18O] 3.098e-021 3.103e-021 -20.509 -20.508 0.001 (0) + H[14C][18O]O[18O]- 1.780e-021 1.628e-021 -20.750 -20.788 -0.039 (0) + H[14C]O[18O]2- 1.780e-021 1.628e-021 -20.750 -20.788 -0.039 (0) + H[14C][18O]2O- 1.780e-021 1.628e-021 -20.750 -20.788 -0.039 (0) + [14C]O2[18O]-2 1.589e-021 1.113e-021 -20.799 -20.953 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -68.852 -68.851 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -71.853 -71.852 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.96 -19.82 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.93 -21.43 -1.50 [14C][18O]2 + [14C]H4(g) -28.04 -30.90 -2.86 [14C]H4 + [14C]O2(g) -14.56 -16.03 -1.47 [14C]O2 + [14C]O[18O](g) -16.94 -18.73 -1.79 [14C]O[18O] + [18O]2(g) -69.56 -71.85 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.09 -12.94 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.24 -7.54 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.03 -4.84 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.93 -10.24 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -15.01 -17.87 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.81 -12.96 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.56 -66.45 -2.89 O2 + O[18O](g) -66.26 -69.15 -2.89 O[18O] + + +Reaction step 80. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 80 4.0000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.76e-002 + Calcite 3.69e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.27e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 4.67e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 3.19e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 4.13e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 2.54e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 5.22e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 3.57e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.48e-015 6.32e-018 9.27e-014 + Ca[14C]O2[18O](s) 2.14e-017 3.89e-020 5.71e-016 + Ca[14C]O[18O]2(s) 4.40e-020 7.99e-023 1.17e-018 + Ca[14C][18O]3(s) 3.01e-023 5.47e-026 8.02e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9851 permil + R(13C) 1.11460e-002 -3.0605 permil + R(14C) 9.36910e-014 7.9677 pmc + R(18O) H2O(l) 1.99520e-003 -4.9867 permil + R(18O) OH- 1.92123e-003 -41.874 permil + R(18O) H3O+ 2.04134e-003 18.021 permil + R(13C) CO2(aq) 1.10662e-002 -10.195 permil + R(14C) CO2(aq) 9.23538e-014 7.854 pmc + R(18O) CO2(aq) 2.07917e-003 36.888 permil + R(18O) HCO3- 1.99520e-003 -4.9867 permil + R(13C) HCO3- 1.11625e-002 -1.584 permil + R(14C) HCO3- 9.39677e-014 7.9912 pmc + R(18O) CO3-2 1.99520e-003 -4.9867 permil + R(13C) CO3-2 1.11465e-002 -3.0168 permil + R(14C) CO3-2 9.36982e-014 7.9683 pmc + R(13C) CH4(aq) 1.10662e-002 -10.195 permil + R(14C) CH4(aq) 9.23538e-014 7.854 pmc + R(18O) Calcite 2.05264e-003 23.66 permil + R(13C) Calcite 1.11846e-002 0.3935 permil + R(14C) Calcite 9.43404e-014 8.0229 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 1.3323e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7102e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -2.2204e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 5.7732e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.509e-005 6.490e-005 + [14C] 5.471e-016 5.455e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -2.090 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.219e-014 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 1.618e-018 + CH4 1.618e-018 1.621e-018 -17.791 -17.790 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.704e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 2.265e-013 + H2 1.132e-013 1.134e-013 -12.946 -12.945 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.492 -66.491 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -68.891 -68.890 0.001 (0) +[13C](-4) 1.791e-020 + [13C]H4 1.791e-020 1.794e-020 -19.747 -19.746 0.001 (0) +[13C](4) 6.509e-005 + H[13C]O3- 5.250e-005 4.803e-005 -4.280 -4.318 -0.039 (0) + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + H[13C][18O]O2- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.582e-008 4.590e-008 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) +[14C](-4) 1.495e-031 + [14C]H4 1.495e-031 1.497e-031 -30.825 -30.825 0.001 (0) +[14C](4) 5.471e-016 + H[14C]O3- 4.420e-016 4.044e-016 -15.355 -15.393 -0.039 (0) + [14C]O2 9.197e-017 9.212e-017 -16.036 -16.036 0.001 (0) + CaH[14C]O3+ 9.333e-018 8.562e-018 -17.030 -17.067 -0.037 (0) + H[14C][18O]O2- 8.818e-019 8.068e-019 -18.055 -18.093 -0.039 (0) + H[14C]O[18O]O- 8.818e-019 8.068e-019 -18.055 -18.093 -0.039 (0) + H[14C]O2[18O]- 8.818e-019 8.068e-019 -18.055 -18.093 -0.039 (0) + Ca[14C]O3 5.116e-019 5.125e-019 -18.291 -18.290 0.001 (0) + [14C]O[18O] 3.824e-019 3.831e-019 -18.417 -18.417 0.001 (0) + [14C]O3-2 2.625e-019 1.839e-019 -18.581 -18.735 -0.155 (0) + CaH[14C]O2[18O]+ 1.862e-020 1.708e-020 -19.730 -19.767 -0.037 (0) + CaH[14C][18O]O2+ 1.862e-020 1.708e-020 -19.730 -19.767 -0.037 (0) + CaH[14C]O[18O]O+ 1.862e-020 1.708e-020 -19.730 -19.767 -0.037 (0) + Ca[14C]O2[18O] 3.063e-021 3.068e-021 -20.514 -20.513 0.001 (0) + H[14C]O[18O]2- 1.759e-021 1.610e-021 -20.755 -20.793 -0.039 (0) + H[14C][18O]2O- 1.759e-021 1.610e-021 -20.755 -20.793 -0.039 (0) + H[14C][18O]O[18O]- 1.759e-021 1.610e-021 -20.755 -20.793 -0.039 (0) + [14C]O2[18O]-2 1.571e-021 1.101e-021 -20.804 -20.958 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -68.891 -68.890 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -71.892 -71.891 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -16.89 -19.75 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.93 -21.44 -1.50 [14C][18O]2 + [14C]H4(g) -27.96 -30.82 -2.86 [14C]H4 + [14C]O2(g) -14.57 -16.04 -1.47 [14C]O2 + [14C]O[18O](g) -16.95 -18.74 -1.79 [14C]O[18O] + [18O]2(g) -69.60 -71.89 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.10 -12.94 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.24 -7.54 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.03 -4.84 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.93 -10.24 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -14.93 -17.79 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -9.80 -12.95 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.60 -66.49 -2.89 O2 + O[18O](g) -66.30 -69.19 -2.89 O[18O] + + +Reaction step 81. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 81 4.0500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.81e-002 + Calcite 3.74e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.30e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 4.73e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 3.23e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 4.18e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 2.58e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 5.29e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 3.62e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.49e-015 6.17e-018 9.17e-014 + Ca[14C]O2[18O](s) 2.15e-017 3.80e-020 5.64e-016 + Ca[14C]O[18O]2(s) 4.41e-020 7.81e-023 1.16e-018 + Ca[14C][18O]3(s) 3.02e-023 5.34e-026 7.93e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.985 permil + R(13C) 1.11462e-002 -3.0415 permil + R(14C) 9.26240e-014 7.8769 pmc + R(18O) H2O(l) 1.99520e-003 -4.9865 permil + R(18O) OH- 1.92123e-003 -41.874 permil + R(18O) H3O+ 2.04134e-003 18.021 permil + R(13C) CO2(aq) 1.10664e-002 -10.176 permil + R(14C) CO2(aq) 9.13021e-014 7.7645 pmc + R(18O) CO2(aq) 2.07917e-003 36.888 permil + R(18O) HCO3- 1.99520e-003 -4.9865 permil + R(13C) HCO3- 1.11627e-002 -1.565 permil + R(14C) HCO3- 9.28976e-014 7.9002 pmc + R(18O) CO3-2 1.99520e-003 -4.9865 permil + R(13C) CO3-2 1.11467e-002 -2.9978 permil + R(14C) CO3-2 9.26312e-014 7.8776 pmc + R(13C) CH4(aq) 1.10664e-002 -10.176 permil + R(14C) CH4(aq) 9.13021e-014 7.7645 pmc + R(18O) Calcite 2.05264e-003 23.66 permil + R(13C) Calcite 1.11848e-002 0.4126 permil + R(14C) Calcite 9.32660e-014 7.9315 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 4.4409e-013 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6253e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 3.5527e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -9.992e-013 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.509e-005 6.490e-005 + [14C] 5.409e-016 5.393e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.980 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.216e-014 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 2.146e-019 + CH4 2.146e-019 2.150e-019 -18.668 -18.668 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 1.367e-013 + H2 6.834e-014 6.845e-014 -13.165 -13.165 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -66.053 -66.052 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -68.452 -68.451 0.001 (0) +[13C](-4) 2.375e-021 + [13C]H4 2.375e-021 2.379e-021 -20.624 -20.624 0.001 (0) +[13C](4) 6.509e-005 + H[13C]O3- 5.250e-005 4.803e-005 -4.280 -4.318 -0.039 (0) + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + H[13C]O[18O]O- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.582e-008 4.590e-008 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) +[14C](-4) 1.960e-032 + [14C]H4 1.960e-032 1.963e-032 -31.708 -31.707 0.001 (0) +[14C](4) 5.409e-016 + H[14C]O3- 4.369e-016 3.997e-016 -15.360 -15.398 -0.039 (0) + [14C]O2 9.092e-017 9.107e-017 -16.041 -16.041 0.001 (0) + CaH[14C]O3+ 9.227e-018 8.464e-018 -17.035 -17.072 -0.037 (0) + H[14C][18O]O2- 8.718e-019 7.976e-019 -18.060 -18.098 -0.039 (0) + H[14C]O[18O]O- 8.718e-019 7.976e-019 -18.060 -18.098 -0.039 (0) + H[14C]O2[18O]- 8.718e-019 7.976e-019 -18.060 -18.098 -0.039 (0) + Ca[14C]O3 5.058e-019 5.067e-019 -18.296 -18.295 0.001 (0) + [14C]O[18O] 3.781e-019 3.787e-019 -18.422 -18.422 0.001 (0) + [14C]O3-2 2.595e-019 1.818e-019 -18.586 -18.740 -0.155 (0) + CaH[14C]O2[18O]+ 1.841e-020 1.689e-020 -19.735 -19.772 -0.037 (0) + CaH[14C][18O]O2+ 1.841e-020 1.689e-020 -19.735 -19.772 -0.037 (0) + CaH[14C]O[18O]O+ 1.841e-020 1.689e-020 -19.735 -19.772 -0.037 (0) + Ca[14C]O2[18O] 3.028e-021 3.033e-021 -20.519 -20.518 0.001 (0) + H[14C][18O]2O- 1.739e-021 1.591e-021 -20.760 -20.798 -0.039 (0) + H[14C][18O]O[18O]- 1.739e-021 1.591e-021 -20.760 -20.798 -0.039 (0) + H[14C]O[18O]2- 1.739e-021 1.591e-021 -20.760 -20.798 -0.039 (0) + [14C]O2[18O]-2 1.553e-021 1.088e-021 -20.809 -20.963 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -68.452 -68.451 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -71.453 -71.453 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -17.76 -20.62 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.94 -21.44 -1.50 [14C][18O]2 + [14C]H4(g) -28.85 -31.71 -2.86 [14C]H4 + [14C]O2(g) -14.57 -16.04 -1.47 [14C]O2 + [14C]O[18O](g) -16.95 -18.74 -1.79 [14C]O[18O] + [18O]2(g) -69.16 -71.45 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.10 -12.95 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.25 -7.55 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.04 -4.85 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.94 -10.25 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -15.81 -18.67 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.01 -13.16 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -63.16 -66.05 -2.89 O2 + O[18O](g) -65.86 -68.75 -2.89 O[18O] + + +Reaction step 82. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 82 4.1000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.86e-002 + Calcite 3.79e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.33e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 4.79e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 3.28e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 4.24e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 2.61e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 5.36e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 3.67e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.49e-015 6.04e-018 9.06e-014 + Ca[14C]O2[18O](s) 2.15e-017 3.72e-020 5.58e-016 + Ca[14C]O[18O]2(s) 4.42e-020 7.63e-023 1.15e-018 + Ca[14C][18O]3(s) 3.02e-023 5.22e-026 7.84e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9849 permil + R(13C) 1.11464e-002 -3.0229 permil + R(14C) 9.15811e-014 7.7882 pmc + R(18O) H2O(l) 1.99520e-003 -4.9864 permil + R(18O) OH- 1.92123e-003 -41.874 permil + R(18O) H3O+ 2.04134e-003 18.022 permil + R(13C) CO2(aq) 1.10666e-002 -10.158 permil + R(14C) CO2(aq) 9.02740e-014 7.6771 pmc + R(18O) CO2(aq) 2.07917e-003 36.888 permil + R(18O) HCO3- 1.99520e-003 -4.9864 permil + R(13C) HCO3- 1.11629e-002 -1.5463 permil + R(14C) HCO3- 9.18516e-014 7.8113 pmc + R(18O) CO3-2 1.99520e-003 -4.9864 permil + R(13C) CO3-2 1.11469e-002 -2.9792 permil + R(14C) CO3-2 9.15881e-014 7.7888 pmc + R(13C) CH4(aq) 1.10666e-002 -10.158 permil + R(14C) CH4(aq) 9.02740e-014 7.6771 pmc + R(18O) Calcite 2.05264e-003 23.66 permil + R(13C) Calcite 1.11850e-002 0.43128 permil + R(14C) Calcite 9.22158e-014 7.8422 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -6.6613e-013 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6521e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 1.9984e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.7764e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.509e-005 6.490e-005 + [14C] 5.348e-016 5.333e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.896 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.216e-014 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 4.540e-020 + CH4 4.540e-020 4.548e-020 -19.343 -19.342 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 9.269e-014 + H2 4.635e-014 4.642e-014 -13.334 -13.333 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -65.716 -65.715 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -68.115 -68.114 0.001 (0) +[13C](-4) 5.025e-022 + [13C]H4 5.025e-022 5.033e-022 -21.299 -21.298 0.001 (0) +[13C](4) 6.509e-005 + H[13C]O3- 5.250e-005 4.804e-005 -4.280 -4.318 -0.039 (0) + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + H[13C]O2[18O]- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.583e-008 4.590e-008 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.122e-008 2.187e-008 -7.506 -7.660 -0.155 (0) + CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.439 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) +[14C](-4) 4.099e-033 + [14C]H4 4.099e-033 4.105e-033 -32.387 -32.387 0.001 (0) +[14C](4) 5.348e-016 + H[14C]O3- 4.320e-016 3.952e-016 -15.364 -15.403 -0.039 (0) + [14C]O2 8.990e-017 9.004e-017 -16.046 -16.046 0.001 (0) + CaH[14C]O3+ 9.123e-018 8.369e-018 -17.040 -17.077 -0.037 (0) + H[14C][18O]O2- 8.620e-019 7.886e-019 -18.065 -18.103 -0.039 (0) + H[14C]O[18O]O- 8.620e-019 7.886e-019 -18.065 -18.103 -0.039 (0) + H[14C]O2[18O]- 8.620e-019 7.886e-019 -18.065 -18.103 -0.039 (0) + Ca[14C]O3 5.001e-019 5.009e-019 -18.301 -18.300 0.001 (0) + [14C]O[18O] 3.738e-019 3.744e-019 -18.427 -18.427 0.001 (0) + [14C]O3-2 2.566e-019 1.797e-019 -18.591 -18.745 -0.155 (0) + CaH[14C]O2[18O]+ 1.820e-020 1.670e-020 -19.740 -19.777 -0.037 (0) + CaH[14C][18O]O2+ 1.820e-020 1.670e-020 -19.740 -19.777 -0.037 (0) + CaH[14C]O[18O]O+ 1.820e-020 1.670e-020 -19.740 -19.777 -0.037 (0) + Ca[14C]O2[18O] 2.994e-021 2.998e-021 -20.524 -20.523 0.001 (0) + H[14C][18O]O[18O]- 1.720e-021 1.573e-021 -20.765 -20.803 -0.039 (0) + H[14C]O[18O]2- 1.720e-021 1.573e-021 -20.765 -20.803 -0.039 (0) + H[14C][18O]2O- 1.720e-021 1.573e-021 -20.765 -20.803 -0.039 (0) + [14C]O2[18O]-2 1.536e-021 1.076e-021 -20.814 -20.968 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -68.115 -68.114 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -71.116 -71.115 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -18.44 -21.30 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.94 -21.45 -1.50 [14C][18O]2 + [14C]H4(g) -29.53 -32.39 -2.86 [14C]H4 + [14C]O2(g) -14.58 -16.05 -1.47 [14C]O2 + [14C]O[18O](g) -16.96 -18.75 -1.79 [14C]O[18O] + [18O]2(g) -68.82 -71.12 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.11 -12.95 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.25 -7.55 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.04 -4.85 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.94 -10.25 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -16.48 -19.34 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.18 -13.33 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -62.82 -65.72 -2.89 O2 + O[18O](g) -65.52 -68.42 -2.89 O[18O] + + +Reaction step 83. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 83 4.1500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.91e-002 + Calcite 3.84e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.36e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 4.85e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 3.32e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 4.29e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 2.64e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 5.43e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 3.71e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.50e-015 5.90e-018 8.96e-014 + Ca[14C]O2[18O](s) 2.16e-017 3.63e-020 5.52e-016 + Ca[14C]O[18O]2(s) 4.42e-020 7.46e-023 1.13e-018 + Ca[14C][18O]3(s) 3.03e-023 5.11e-026 7.75e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9847 permil + R(13C) 1.11466e-002 -3.0047 permil + R(14C) 9.05613e-014 7.7015 pmc + R(18O) H2O(l) 1.99520e-003 -4.9862 permil + R(18O) OH- 1.92123e-003 -41.874 permil + R(18O) H3O+ 2.04134e-003 18.022 permil + R(13C) CO2(aq) 1.10668e-002 -10.14 permil + R(14C) CO2(aq) 8.92688e-014 7.5916 pmc + R(18O) CO2(aq) 2.07917e-003 36.888 permil + R(18O) HCO3- 1.99520e-003 -4.9862 permil + R(13C) HCO3- 1.11631e-002 -1.5281 permil + R(14C) HCO3- 9.08288e-014 7.7243 pmc + R(18O) CO3-2 1.99520e-003 -4.9862 permil + R(13C) CO3-2 1.11471e-002 -2.961 permil + R(14C) CO3-2 9.05683e-014 7.7021 pmc + R(13C) CH4(aq) 1.10668e-002 -10.14 permil + R(14C) CH4(aq) 8.92688e-014 7.5916 pmc + R(18O) Calcite 2.05264e-003 23.66 permil + R(13C) Calcite 1.11852e-002 0.44954 permil + R(14C) Calcite 9.11890e-014 7.7549 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -6.1062e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.575e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -9.2149e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.1546e-011 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.509e-005 6.490e-005 + [14C] 5.289e-016 5.273e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.872 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.218e-014 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 2.935e-020 + CH4 2.935e-020 2.940e-020 -19.532 -19.532 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 8.311e-014 + H2 4.156e-014 4.162e-014 -13.381 -13.381 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -65.621 -65.620 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -68.020 -68.019 0.001 (0) +[13C](-4) 3.248e-022 + [13C]H4 3.248e-022 3.253e-022 -21.488 -21.488 0.001 (0) +[13C](4) 6.509e-005 + H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 (0) + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + H[13C][18O]O2- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.583e-008 4.590e-008 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.123e-008 2.187e-008 -7.505 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.438 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) +[14C](-4) 2.620e-033 + [14C]H4 2.620e-033 2.624e-033 -32.582 -32.581 0.001 (0) +[14C](4) 5.289e-016 + H[14C]O3- 4.272e-016 3.908e-016 -15.369 -15.408 -0.039 (0) + [14C]O2 8.889e-017 8.904e-017 -16.051 -16.050 0.001 (0) + CaH[14C]O3+ 9.021e-018 8.276e-018 -17.045 -17.082 -0.037 (0) + H[14C][18O]O2- 8.524e-019 7.798e-019 -18.069 -18.108 -0.039 (0) + H[14C]O[18O]O- 8.524e-019 7.798e-019 -18.069 -18.108 -0.039 (0) + H[14C]O2[18O]- 8.524e-019 7.798e-019 -18.069 -18.108 -0.039 (0) + Ca[14C]O3 4.946e-019 4.954e-019 -18.306 -18.305 0.001 (0) + [14C]O[18O] 3.697e-019 3.703e-019 -18.432 -18.431 0.001 (0) + [14C]O3-2 2.537e-019 1.777e-019 -18.596 -18.750 -0.155 (0) + CaH[14C]O2[18O]+ 1.800e-020 1.651e-020 -19.745 -19.782 -0.037 (0) + CaH[14C][18O]O2+ 1.800e-020 1.651e-020 -19.745 -19.782 -0.037 (0) + CaH[14C]O[18O]O+ 1.800e-020 1.651e-020 -19.745 -19.782 -0.037 (0) + Ca[14C]O2[18O] 2.960e-021 2.965e-021 -20.529 -20.528 0.001 (0) + H[14C]O[18O]2- 1.701e-021 1.556e-021 -20.769 -20.808 -0.039 (0) + H[14C][18O]2O- 1.701e-021 1.556e-021 -20.769 -20.808 -0.039 (0) + H[14C][18O]O[18O]- 1.701e-021 1.556e-021 -20.769 -20.808 -0.039 (0) + [14C]O2[18O]-2 1.519e-021 1.064e-021 -20.819 -20.973 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -68.020 -68.019 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -71.021 -71.020 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -18.63 -21.49 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.95 -21.45 -1.50 [14C][18O]2 + [14C]H4(g) -29.72 -32.58 -2.86 [14C]H4 + [14C]O2(g) -14.58 -16.05 -1.47 [14C]O2 + [14C]O[18O](g) -16.96 -18.75 -1.79 [14C]O[18O] + [18O]2(g) -68.73 -71.02 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.11 -12.96 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.26 -7.56 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.05 -4.86 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.95 -10.26 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -16.67 -19.53 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.23 -13.38 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -62.73 -65.62 -2.89 O2 + O[18O](g) -65.43 -68.32 -2.89 O[18O] + + +Reaction step 84. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 84 4.2000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 3.96e-002 + Calcite 3.89e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.39e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 4.91e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 3.36e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 4.35e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 2.68e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 5.50e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 3.76e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.51e-015 5.77e-018 8.86e-014 + Ca[14C]O2[18O](s) 2.16e-017 3.55e-020 5.46e-016 + Ca[14C]O[18O]2(s) 4.43e-020 7.30e-023 1.12e-018 + Ca[14C][18O]3(s) 3.03e-023 4.99e-026 7.67e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99520e-003 -4.9846 permil + R(13C) 1.11468e-002 -2.9869 permil + R(14C) 8.95640e-014 7.6167 pmc + R(18O) H2O(l) 1.99520e-003 -4.9861 permil + R(18O) OH- 1.92124e-003 -41.874 permil + R(18O) H3O+ 2.04134e-003 18.022 permil + R(13C) CO2(aq) 1.10670e-002 -10.122 permil + R(14C) CO2(aq) 8.82858e-014 7.508 pmc + R(18O) CO2(aq) 2.07917e-003 36.888 permil + R(18O) HCO3- 1.99520e-003 -4.9861 permil + R(13C) HCO3- 1.11633e-002 -1.5103 permil + R(14C) HCO3- 8.98286e-014 7.6392 pmc + R(18O) CO3-2 1.99520e-003 -4.9861 permil + R(13C) CO3-2 1.11473e-002 -2.9432 permil + R(14C) CO3-2 8.95709e-014 7.6173 pmc + R(13C) CH4(aq) 1.10670e-002 -10.122 permil + R(14C) CH4(aq) 8.82858e-014 7.508 pmc + R(18O) Calcite 2.05264e-003 23.66 permil + R(13C) Calcite 1.11854e-002 0.4674 permil + R(14C) Calcite 9.01848e-014 7.6695 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.791e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 2.2204e-013 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.6209e-011 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.510e-005 6.491e-005 + [14C] 5.230e-016 5.215e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.830 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.218e-014 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 1.332e-020 + CH4 1.332e-020 1.334e-020 -19.875 -19.875 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 6.822e-014 + H2 3.411e-014 3.416e-014 -13.467 -13.466 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -65.450 -65.449 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -67.849 -67.848 0.001 (0) +[13C](-4) 1.474e-022 + [13C]H4 1.474e-022 1.477e-022 -21.831 -21.831 0.001 (0) +[13C](4) 6.510e-005 + H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 (0) + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + H[13C]O[18O]O- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.583e-008 4.590e-008 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.123e-008 2.187e-008 -7.505 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.643e-010 3.649e-010 -9.438 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) +[14C](-4) 1.176e-033 + [14C]H4 1.176e-033 1.178e-033 -32.930 -32.929 0.001 (0) +[14C](4) 5.230e-016 + H[14C]O3- 4.225e-016 3.865e-016 -15.374 -15.413 -0.039 (0) + [14C]O2 8.792e-017 8.806e-017 -16.056 -16.055 0.001 (0) + CaH[14C]O3+ 8.922e-018 8.184e-018 -17.050 -17.087 -0.037 (0) + H[14C][18O]O2- 8.430e-019 7.712e-019 -18.074 -18.113 -0.039 (0) + H[14C]O[18O]O- 8.430e-019 7.712e-019 -18.074 -18.113 -0.039 (0) + H[14C]O2[18O]- 8.430e-019 7.712e-019 -18.074 -18.113 -0.039 (0) + Ca[14C]O3 4.891e-019 4.899e-019 -18.311 -18.310 0.001 (0) + [14C]O[18O] 3.656e-019 3.662e-019 -18.437 -18.436 0.001 (0) + [14C]O3-2 2.509e-019 1.758e-019 -18.600 -18.755 -0.155 (0) + CaH[14C]O2[18O]+ 1.780e-020 1.633e-020 -19.750 -19.787 -0.037 (0) + CaH[14C][18O]O2+ 1.780e-020 1.633e-020 -19.750 -19.787 -0.037 (0) + CaH[14C]O[18O]O+ 1.780e-020 1.633e-020 -19.750 -19.787 -0.037 (0) + Ca[14C]O2[18O] 2.928e-021 2.932e-021 -20.533 -20.533 0.001 (0) + H[14C][18O]2O- 1.682e-021 1.539e-021 -20.774 -20.813 -0.039 (0) + H[14C][18O]O[18O]- 1.682e-021 1.539e-021 -20.774 -20.813 -0.039 (0) + H[14C]O[18O]2- 1.682e-021 1.539e-021 -20.774 -20.813 -0.039 (0) + [14C]O2[18O]-2 1.502e-021 1.052e-021 -20.823 -20.978 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -67.849 -67.848 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -70.850 -70.849 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -18.97 -21.83 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.95 -21.46 -1.50 [14C][18O]2 + [14C]H4(g) -30.07 -32.93 -2.86 [14C]H4 + [14C]O2(g) -14.59 -16.06 -1.47 [14C]O2 + [14C]O[18O](g) -16.97 -18.76 -1.79 [14C]O[18O] + [18O]2(g) -68.56 -70.85 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.12 -12.96 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.26 -7.56 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.05 -4.86 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.95 -10.26 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -17.01 -19.87 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.32 -13.47 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -62.56 -65.45 -2.89 O2 + O[18O](g) -65.26 -68.15 -2.89 O[18O] + + +Reaction step 85. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 85 4.2500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 4.01e-002 + Calcite 3.94e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.42e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 4.98e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 3.40e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 4.40e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 2.71e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 5.57e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 3.81e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.51e-015 5.65e-018 8.77e-014 + Ca[14C]O2[18O](s) 2.16e-017 3.48e-020 5.40e-016 + Ca[14C]O[18O]2(s) 4.44e-020 7.14e-023 1.11e-018 + Ca[14C][18O]3(s) 3.04e-023 4.88e-026 7.58e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.9844 permil + R(13C) 1.11470e-002 -2.9695 permil + R(14C) 8.85885e-014 7.5338 pmc + R(18O) H2O(l) 1.99520e-003 -4.986 permil + R(18O) OH- 1.92124e-003 -41.873 permil + R(18O) H3O+ 2.04134e-003 18.022 permil + R(13C) CO2(aq) 1.10672e-002 -10.105 permil + R(14C) CO2(aq) 8.73241e-014 7.4262 pmc + R(18O) CO2(aq) 2.07917e-003 36.888 permil + R(18O) HCO3- 1.99520e-003 -4.986 permil + R(13C) HCO3- 1.11635e-002 -1.4928 permil + R(14C) HCO3- 8.88501e-014 7.556 pmc + R(18O) CO3-2 1.99520e-003 -4.986 permil + R(13C) CO3-2 1.11475e-002 -2.9258 permil + R(14C) CO3-2 8.85953e-014 7.5343 pmc + R(13C) CH4(aq) 1.10672e-002 -10.105 permil + R(14C) CH4(aq) 8.73241e-014 7.4262 pmc + R(18O) Calcite 2.05264e-003 23.661 permil + R(13C) Calcite 1.11856e-002 0.48487 permil + R(14C) Calcite 8.92025e-014 7.586 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.1078e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6048e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -3.1086e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 8.8818e-013 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.510e-005 6.491e-005 + [14C] 5.173e-016 5.158e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.861 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.219e-014 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 2.394e-020 + CH4 2.394e-020 2.398e-020 -19.621 -19.620 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 7.899e-014 + H2 3.949e-014 3.956e-014 -13.403 -13.403 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -65.577 -65.576 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -67.976 -67.975 0.001 (0) +[13C](-4) 2.650e-022 + [13C]H4 2.650e-022 2.654e-022 -21.577 -21.576 0.001 (0) +[13C](4) 6.510e-005 + H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 (0) + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + H[13C]O2[18O]- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-007 9.584e-008 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.583e-008 4.590e-008 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) + CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) +[14C](-4) 2.091e-033 + [14C]H4 2.091e-033 2.094e-033 -32.680 -32.679 0.001 (0) +[14C](4) 5.173e-016 + H[14C]O3- 4.179e-016 3.823e-016 -15.379 -15.418 -0.039 (0) + [14C]O2 8.696e-017 8.710e-017 -16.061 -16.060 0.001 (0) + CaH[14C]O3+ 8.825e-018 8.095e-018 -17.054 -17.092 -0.037 (0) + H[14C][18O]O2- 8.338e-019 7.628e-019 -18.079 -18.118 -0.039 (0) + H[14C]O[18O]O- 8.338e-019 7.628e-019 -18.079 -18.118 -0.039 (0) + H[14C]O2[18O]- 8.338e-019 7.628e-019 -18.079 -18.118 -0.039 (0) + Ca[14C]O3 4.838e-019 4.846e-019 -18.315 -18.315 0.001 (0) + [14C]O[18O] 3.616e-019 3.622e-019 -18.442 -18.441 0.001 (0) + [14C]O3-2 2.482e-019 1.739e-019 -18.605 -18.760 -0.155 (0) + CaH[14C]O2[18O]+ 1.761e-020 1.615e-020 -19.754 -19.792 -0.037 (0) + CaH[14C][18O]O2+ 1.761e-020 1.615e-020 -19.754 -19.792 -0.037 (0) + CaH[14C]O[18O]O+ 1.761e-020 1.615e-020 -19.754 -19.792 -0.037 (0) + Ca[14C]O2[18O] 2.896e-021 2.900e-021 -20.538 -20.538 0.001 (0) + H[14C][18O]O[18O]- 1.664e-021 1.522e-021 -20.779 -20.818 -0.039 (0) + H[14C]O[18O]2- 1.664e-021 1.522e-021 -20.779 -20.818 -0.039 (0) + H[14C][18O]2O- 1.664e-021 1.522e-021 -20.779 -20.818 -0.039 (0) + [14C]O2[18O]-2 1.485e-021 1.041e-021 -20.828 -20.983 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -67.976 -67.975 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -70.977 -70.976 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -18.72 -21.58 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.96 -21.46 -1.50 [14C][18O]2 + [14C]H4(g) -29.82 -32.68 -2.86 [14C]H4 + [14C]O2(g) -14.59 -16.06 -1.47 [14C]O2 + [14C]O[18O](g) -16.97 -18.76 -1.79 [14C]O[18O] + [18O]2(g) -68.69 -70.98 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.12 -12.97 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.27 -7.57 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.06 -4.87 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.96 -10.27 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -16.76 -19.62 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.25 -13.40 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -62.68 -65.58 -2.89 O2 + O[18O](g) -65.38 -68.28 -2.89 O[18O] + + +Reaction step 86. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 86 4.3000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 4.06e-002 + Calcite 3.99e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.45e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 5.04e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 3.45e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 4.46e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 2.75e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 5.64e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 3.86e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.52e-015 5.52e-018 8.67e-014 + Ca[14C]O2[18O](s) 2.17e-017 3.40e-020 5.34e-016 + Ca[14C]O[18O]2(s) 4.45e-020 6.98e-023 1.10e-018 + Ca[14C][18O]3(s) 3.04e-023 4.78e-026 7.50e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.9843 permil + R(13C) 1.11472e-002 -2.9524 permil + R(14C) 8.76340e-014 7.4526 pmc + R(18O) H2O(l) 1.99520e-003 -4.9858 permil + R(18O) OH- 1.92124e-003 -41.873 permil + R(18O) H3O+ 2.04134e-003 18.022 permil + R(13C) CO2(aq) 1.10674e-002 -10.088 permil + R(14C) CO2(aq) 8.63832e-014 7.3462 pmc + R(18O) CO2(aq) 2.07917e-003 36.888 permil + R(18O) HCO3- 1.99520e-003 -4.9858 permil + R(13C) HCO3- 1.11637e-002 -1.4758 permil + R(14C) HCO3- 8.78928e-014 7.4746 pmc + R(18O) CO3-2 1.99520e-003 -4.9858 permil + R(13C) CO3-2 1.11477e-002 -2.9087 permil + R(14C) CO3-2 8.76407e-014 7.4532 pmc + R(13C) CH4(aq) 1.10674e-002 -10.088 permil + R(14C) CH4(aq) 8.63832e-014 7.3462 pmc + R(18O) Calcite 2.05264e-003 23.661 permil + R(13C) Calcite 1.11858e-002 0.50196 permil + R(14C) Calcite 8.82413e-014 7.5042 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.3323e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6926e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 4.2188e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -5.6621e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.510e-005 6.491e-005 + [14C] 5.118e-016 5.103e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.669 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.216e-014 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 6.880e-022 + CH4 6.880e-022 6.891e-022 -21.162 -21.162 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 3.252e-014 + H2 1.626e-014 1.629e-014 -13.789 -13.788 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -64.806 -64.805 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -67.205 -67.204 0.001 (0) +[13C](-4) 7.614e-024 + [13C]H4 7.614e-024 7.627e-024 -23.118 -23.118 0.001 (0) +[13C](4) 6.510e-005 + H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 (0) + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + H[13C][18O]O2- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.583e-008 4.590e-008 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) +[14C](-4) 5.943e-035 + [14C]H4 5.943e-035 5.953e-035 -34.226 -34.225 0.001 (0) +[14C](4) 5.118e-016 + H[14C]O3- 4.134e-016 3.782e-016 -15.384 -15.422 -0.039 (0) + [14C]O2 8.602e-017 8.616e-017 -16.065 -16.065 0.001 (0) + CaH[14C]O3+ 8.730e-018 8.008e-018 -17.059 -17.096 -0.037 (0) + H[14C][18O]O2- 8.248e-019 7.546e-019 -18.084 -18.122 -0.039 (0) + H[14C]O[18O]O- 8.248e-019 7.546e-019 -18.084 -18.122 -0.039 (0) + H[14C]O2[18O]- 8.248e-019 7.546e-019 -18.084 -18.122 -0.039 (0) + Ca[14C]O3 4.786e-019 4.794e-019 -18.320 -18.319 0.001 (0) + [14C]O[18O] 3.577e-019 3.583e-019 -18.446 -18.446 0.001 (0) + [14C]O3-2 2.455e-019 1.720e-019 -18.610 -18.765 -0.155 (0) + CaH[14C]O2[18O]+ 1.742e-020 1.598e-020 -19.759 -19.796 -0.037 (0) + CaH[14C][18O]O2+ 1.742e-020 1.598e-020 -19.759 -19.796 -0.037 (0) + CaH[14C]O[18O]O+ 1.742e-020 1.598e-020 -19.759 -19.796 -0.037 (0) + Ca[14C]O2[18O] 2.865e-021 2.869e-021 -20.543 -20.542 0.001 (0) + H[14C]O[18O]2- 1.646e-021 1.506e-021 -20.784 -20.822 -0.039 (0) + H[14C][18O]2O- 1.646e-021 1.506e-021 -20.784 -20.822 -0.039 (0) + H[14C][18O]O[18O]- 1.646e-021 1.506e-021 -20.784 -20.822 -0.039 (0) + [14C]O2[18O]-2 1.469e-021 1.029e-021 -20.833 -20.987 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -67.205 -67.204 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -70.206 -70.205 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -20.26 -23.12 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.96 -21.46 -1.50 [14C][18O]2 + [14C]H4(g) -31.37 -34.23 -2.86 [14C]H4 + [14C]O2(g) -14.60 -16.06 -1.47 [14C]O2 + [14C]O[18O](g) -16.98 -18.76 -1.79 [14C]O[18O] + [18O]2(g) -67.92 -70.21 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.12 -12.97 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.27 -7.57 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.06 -4.87 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.96 -10.27 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -18.30 -21.16 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.64 -13.79 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -61.91 -64.81 -2.89 O2 + O[18O](g) -64.61 -67.51 -2.89 O[18O] + + +Reaction step 87. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 87 4.3500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 4.11e-002 + Calcite 4.04e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.48e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 5.10e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 3.49e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 4.51e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 2.78e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 5.71e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 3.90e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.52e-015 5.41e-018 8.58e-014 + Ca[14C]O2[18O](s) 2.17e-017 3.33e-020 5.28e-016 + Ca[14C]O[18O]2(s) 4.45e-020 6.83e-023 1.08e-018 + Ca[14C][18O]3(s) 3.05e-023 4.68e-026 7.42e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.9842 permil + R(13C) 1.11474e-002 -2.9358 permil + R(14C) 8.66998e-014 7.3731 pmc + R(18O) H2O(l) 1.99520e-003 -4.9857 permil + R(18O) OH- 1.92124e-003 -41.873 permil + R(18O) H3O+ 2.04134e-003 18.022 permil + R(13C) CO2(aq) 1.10676e-002 -10.071 permil + R(14C) CO2(aq) 8.54624e-014 7.2679 pmc + R(18O) CO2(aq) 2.07917e-003 36.889 permil + R(18O) HCO3- 1.99520e-003 -4.9857 permil + R(13C) HCO3- 1.11639e-002 -1.4591 permil + R(14C) HCO3- 8.69559e-014 7.3949 pmc + R(18O) CO3-2 1.99520e-003 -4.9857 permil + R(13C) CO3-2 1.11479e-002 -2.8921 permil + R(14C) CO3-2 8.67065e-014 7.3737 pmc + R(13C) CH4(aq) 1.10676e-002 -10.071 permil + R(14C) CH4(aq) 8.54624e-014 7.2679 pmc + R(18O) Calcite 2.05264e-003 23.661 permil + R(13C) Calcite 1.11860e-002 0.51869 permil + R(14C) Calcite 8.73007e-014 7.4242 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7017e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -2.7756e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.088e-011 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.510e-005 6.491e-005 + [14C] 5.063e-016 5.048e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.102 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.217e-014 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 2.007e-026 + CH4 2.007e-026 2.010e-026 -25.698 -25.697 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 2.390e-015 + H2 1.195e-015 1.197e-015 -14.923 -14.922 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -62.539 -62.538 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -64.938 -64.937 0.001 (0) +[13C](-4) 2.221e-028 + [13C]H4 2.221e-028 2.224e-028 -27.653 -27.653 0.001 (0) +[13C](4) 6.510e-005 + H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 (0) + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + H[13C]O[18O]O- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.583e-008 4.590e-008 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) +[14C](-4) 1.715e-039 + [14C]H4 1.715e-039 1.718e-039 -38.766 -38.765 0.001 (0) +[14C](4) 5.063e-016 + H[14C]O3- 4.090e-016 3.742e-016 -15.388 -15.427 -0.039 (0) + [14C]O2 8.510e-017 8.524e-017 -16.070 -16.069 0.001 (0) + CaH[14C]O3+ 8.637e-018 7.923e-018 -17.064 -17.101 -0.037 (0) + H[14C][18O]O2- 8.160e-019 7.466e-019 -18.088 -18.127 -0.039 (0) + H[14C]O[18O]O- 8.160e-019 7.466e-019 -18.088 -18.127 -0.039 (0) + H[14C]O2[18O]- 8.160e-019 7.466e-019 -18.088 -18.127 -0.039 (0) + Ca[14C]O3 4.735e-019 4.742e-019 -18.325 -18.324 0.001 (0) + [14C]O[18O] 3.539e-019 3.545e-019 -18.451 -18.450 0.001 (0) + [14C]O3-2 2.429e-019 1.701e-019 -18.615 -18.769 -0.155 (0) + CaH[14C]O2[18O]+ 1.723e-020 1.581e-020 -19.764 -19.801 -0.037 (0) + CaH[14C][18O]O2+ 1.723e-020 1.581e-020 -19.764 -19.801 -0.037 (0) + CaH[14C]O[18O]O+ 1.723e-020 1.581e-020 -19.764 -19.801 -0.037 (0) + Ca[14C]O2[18O] 2.834e-021 2.839e-021 -20.548 -20.547 0.001 (0) + H[14C][18O]2O- 1.628e-021 1.490e-021 -20.788 -20.827 -0.039 (0) + H[14C][18O]O[18O]- 1.628e-021 1.490e-021 -20.788 -20.827 -0.039 (0) + H[14C]O[18O]2- 1.628e-021 1.490e-021 -20.788 -20.827 -0.039 (0) + [14C]O2[18O]-2 1.454e-021 1.018e-021 -20.837 -20.992 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -64.938 -64.937 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -67.939 -67.938 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -24.79 -27.65 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.97 -21.47 -1.50 [14C][18O]2 + [14C]H4(g) -35.91 -38.77 -2.86 [14C]H4 + [14C]O2(g) -14.60 -16.07 -1.47 [14C]O2 + [14C]O[18O](g) -16.98 -18.77 -1.79 [14C]O[18O] + [18O]2(g) -65.65 -67.94 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.13 -12.97 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.28 -7.57 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.07 -4.87 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.96 -10.27 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -22.84 -25.70 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -11.77 -14.92 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -59.65 -62.54 -2.89 O2 + O[18O](g) -62.35 -65.24 -2.89 O[18O] + + +Reaction step 88. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 88 4.4000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 4.16e-002 + Calcite 4.08e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.52e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 5.16e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 3.53e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 4.57e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 2.81e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 5.78e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 3.95e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.53e-015 5.29e-018 8.49e-014 + Ca[14C]O2[18O](s) 2.17e-017 3.26e-020 5.23e-016 + Ca[14C]O[18O]2(s) 4.46e-020 6.69e-023 1.07e-018 + Ca[14C][18O]3(s) 3.05e-023 4.58e-026 7.34e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.984 permil + R(13C) 1.11476e-002 -2.9195 permil + R(14C) 8.57853e-014 7.2954 pmc + R(18O) H2O(l) 1.99520e-003 -4.9856 permil + R(18O) OH- 1.92124e-003 -41.873 permil + R(18O) H3O+ 2.04134e-003 18.022 permil + R(18O) O2(aq) 1.99520e-003 -4.9856 permil + R(13C) CO2(aq) 1.10678e-002 -10.055 permil + R(14C) CO2(aq) 8.45609e-014 7.1912 pmc + R(18O) CO2(aq) 2.07917e-003 36.889 permil + R(18O) HCO3- 1.99520e-003 -4.9856 permil + R(13C) HCO3- 1.11641e-002 -1.4427 permil + R(14C) HCO3- 8.60387e-014 7.3169 pmc + R(18O) CO3-2 1.99520e-003 -4.9856 permil + R(13C) CO3-2 1.11480e-002 -2.8758 permil + R(14C) CO3-2 8.57919e-014 7.2959 pmc + R(18O) Calcite 2.05264e-003 23.661 permil + R(13C) Calcite 1.11862e-002 0.53506 permil + R(14C) Calcite 8.63798e-014 7.3459 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2639e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -1.7764e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.625e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.510e-005 6.491e-005 + [14C] 5.010e-016 4.995e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.024 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.216e-014 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 21 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -122.707 -122.706 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 1.337e-039 + H2 6.684e-040 6.695e-040 -39.175 -39.174 0.001 (0) +O(0) 1.857e-014 + O2 9.247e-015 9.262e-015 -14.034 -14.033 0.001 (0) + O[18O] 3.690e-017 3.696e-017 -16.433 -16.432 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -124.663 -124.662 0.001 (0) +[13C](4) 6.510e-005 + H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 (0) + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + H[13C]O2[18O]- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.087e-008 6.097e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.583e-008 4.591e-008 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) + CaH[13C]O[18O]O+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.212e-009 2.029e-009 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -135.780 -135.779 0.001 (0) +[14C](4) 5.010e-016 + H[14C]O3- 4.047e-016 3.702e-016 -15.393 -15.432 -0.039 (0) + [14C]O2 8.421e-017 8.434e-017 -16.075 -16.074 0.001 (0) + CaH[14C]O3+ 8.546e-018 7.839e-018 -17.068 -17.106 -0.037 (0) + H[14C][18O]O2- 8.074e-019 7.387e-019 -18.093 -18.132 -0.039 (0) + H[14C]O[18O]O- 8.074e-019 7.387e-019 -18.093 -18.132 -0.039 (0) + H[14C]O2[18O]- 8.074e-019 7.387e-019 -18.093 -18.132 -0.039 (0) + Ca[14C]O3 4.685e-019 4.692e-019 -18.329 -18.329 0.001 (0) + [14C]O[18O] 3.502e-019 3.507e-019 -18.456 -18.455 0.001 (0) + [14C]O3-2 2.403e-019 1.684e-019 -18.619 -18.774 -0.155 (0) + CaH[14C]O2[18O]+ 1.705e-020 1.564e-020 -19.768 -19.806 -0.037 (0) + CaH[14C][18O]O2+ 1.705e-020 1.564e-020 -19.768 -19.806 -0.037 (0) + CaH[14C]O[18O]O+ 1.705e-020 1.564e-020 -19.768 -19.806 -0.037 (0) + Ca[14C]O2[18O] 2.804e-021 2.809e-021 -20.552 -20.551 0.001 (0) + H[14C][18O]O[18O]- 1.611e-021 1.474e-021 -20.793 -20.832 -0.039 (0) + H[14C]O[18O]2- 1.611e-021 1.474e-021 -20.793 -20.832 -0.039 (0) + H[14C][18O]2O- 1.611e-021 1.474e-021 -20.793 -20.832 -0.039 (0) + [14C]O2[18O]-2 1.438e-021 1.008e-021 -20.842 -20.997 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 3.697e-017 + O[18O] 3.690e-017 3.696e-017 -16.433 -16.432 0.001 (0) + [18O]2 3.681e-020 3.687e-020 -19.434 -19.433 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -121.80 -124.66 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.97 -21.47 -1.50 [14C][18O]2 + [14C]H4(g) -132.92 -135.78 -2.86 [14C]H4 + [14C]O2(g) -14.61 -16.07 -1.47 [14C]O2 + [14C]O[18O](g) -16.99 -18.77 -1.79 [14C]O[18O] + [18O]2(g) -17.14 -19.43 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.13 -12.98 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.28 -7.58 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.07 -4.88 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.97 -10.28 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -119.85 -122.71 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.02 -39.17 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.14 -14.03 -2.89 O2 + O[18O](g) -13.84 -16.73 -2.89 O[18O] + + +Reaction step 89. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 89 4.4500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 4.21e-002 + Calcite 4.13e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.55e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 5.22e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 3.57e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 4.62e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 2.85e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 5.84e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.00e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.53e-015 5.18e-018 8.40e-014 + Ca[14C]O2[18O](s) 2.18e-017 3.19e-020 5.17e-016 + Ca[14C]O[18O]2(s) 4.47e-020 6.55e-023 1.06e-018 + Ca[14C][18O]3(s) 3.06e-023 4.48e-026 7.27e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.9839 permil + R(13C) 1.11477e-002 -2.9035 permil + R(14C) 8.48899e-014 7.2192 pmc + R(18O) H2O(l) 1.99520e-003 -4.9854 permil + R(18O) OH- 1.92124e-003 -41.873 permil + R(18O) H3O+ 2.04134e-003 18.023 permil + R(18O) O2(aq) 1.99520e-003 -4.9854 permil + R(13C) CO2(aq) 1.10680e-002 -10.039 permil + R(14C) CO2(aq) 8.36783e-014 7.1162 pmc + R(18O) CO2(aq) 2.07917e-003 36.889 permil + R(18O) HCO3- 1.99520e-003 -4.9854 permil + R(13C) HCO3- 1.11642e-002 -1.4267 permil + R(14C) HCO3- 8.51407e-014 7.2405 pmc + R(18O) CO3-2 1.99520e-003 -4.9854 permil + R(13C) CO3-2 1.11482e-002 -2.8598 permil + R(14C) CO3-2 8.48965e-014 7.2198 pmc + R(18O) Calcite 2.05265e-003 23.661 permil + R(13C) Calcite 1.11864e-002 0.5511 permil + R(14C) Calcite 8.54783e-014 7.2693 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2655e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.2196e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6528e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.510e-005 6.491e-005 + [14C] 4.957e-016 4.943e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 10.989 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.218e-014 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -122.421 -122.420 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 1.576e-039 + H2 7.879e-040 7.892e-040 -39.104 -39.103 0.001 (0) +O(0) 1.336e-014 + O2 6.655e-015 6.666e-015 -14.177 -14.176 0.001 (0) + O[18O] 2.655e-017 2.660e-017 -16.576 -16.575 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -124.377 -124.376 0.001 (0) +[13C](4) 6.510e-005 + H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 (0) + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + H[13C][18O]O2- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.583e-008 4.591e-008 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -135.498 -135.498 0.001 (0) +[14C](4) 4.957e-016 + H[14C]O3- 4.005e-016 3.664e-016 -15.397 -15.436 -0.039 (0) + [14C]O2 8.333e-017 8.346e-017 -16.079 -16.079 0.001 (0) + CaH[14C]O3+ 8.456e-018 7.757e-018 -17.073 -17.110 -0.037 (0) + H[14C][18O]O2- 7.990e-019 7.310e-019 -18.097 -18.136 -0.039 (0) + H[14C]O[18O]O- 7.990e-019 7.310e-019 -18.097 -18.136 -0.039 (0) + H[14C]O2[18O]- 7.990e-019 7.310e-019 -18.097 -18.136 -0.039 (0) + Ca[14C]O3 4.636e-019 4.643e-019 -18.334 -18.333 0.001 (0) + [14C]O[18O] 3.465e-019 3.471e-019 -18.460 -18.460 0.001 (0) + [14C]O3-2 2.378e-019 1.666e-019 -18.624 -18.778 -0.155 (0) + CaH[14C]O2[18O]+ 1.687e-020 1.548e-020 -19.773 -19.810 -0.037 (0) + CaH[14C][18O]O2+ 1.687e-020 1.548e-020 -19.773 -19.810 -0.037 (0) + CaH[14C]O[18O]O+ 1.687e-020 1.548e-020 -19.773 -19.810 -0.037 (0) + Ca[14C]O2[18O] 2.775e-021 2.779e-021 -20.557 -20.556 0.001 (0) + H[14C]O[18O]2- 1.594e-021 1.458e-021 -20.797 -20.836 -0.039 (0) + H[14C][18O]2O- 1.594e-021 1.458e-021 -20.797 -20.836 -0.039 (0) + H[14C][18O]O[18O]- 1.594e-021 1.458e-021 -20.797 -20.836 -0.039 (0) + [14C]O2[18O]-2 1.423e-021 9.972e-022 -20.847 -21.001 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 2.661e-017 + O[18O] 2.655e-017 2.660e-017 -16.576 -16.575 0.001 (0) + [18O]2 2.649e-020 2.653e-020 -19.577 -19.576 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -121.52 -124.38 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.97 -21.48 -1.50 [14C][18O]2 + [14C]H4(g) -132.64 -135.50 -2.86 [14C]H4 + [14C]O2(g) -14.61 -16.08 -1.47 [14C]O2 + [14C]O[18O](g) -16.99 -18.78 -1.79 [14C]O[18O] + [18O]2(g) -17.29 -19.58 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.14 -12.98 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.29 -7.58 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.08 -4.88 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.97 -10.28 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -119.56 -122.42 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -35.95 -39.10 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.28 -14.18 -2.89 O2 + O[18O](g) -13.98 -16.88 -2.89 O[18O] + + +Reaction step 90. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 90 4.5000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 4.26e-002 + Calcite 4.18e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.58e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 5.29e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 3.62e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 4.68e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 2.88e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 5.91e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.05e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.54e-015 5.07e-018 8.31e-014 + Ca[14C]O2[18O](s) 2.18e-017 3.13e-020 5.12e-016 + Ca[14C]O[18O]2(s) 4.47e-020 6.42e-023 1.05e-018 + Ca[14C][18O]3(s) 3.06e-023 4.39e-026 7.19e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.9838 permil + R(13C) 1.11479e-002 -2.8878 permil + R(14C) 8.40130e-014 7.1446 pmc + R(18O) H2O(l) 1.99520e-003 -4.9853 permil + R(18O) OH- 1.92124e-003 -41.873 permil + R(18O) H3O+ 2.04134e-003 18.023 permil + R(18O) O2(aq) 1.99520e-003 -4.9853 permil + R(13C) CO2(aq) 1.10681e-002 -10.024 permil + R(14C) CO2(aq) 8.28140e-014 7.0427 pmc + R(18O) CO2(aq) 2.07917e-003 36.889 permil + R(18O) HCO3- 1.99520e-003 -4.9853 permil + R(13C) HCO3- 1.11644e-002 -1.4111 permil + R(14C) HCO3- 8.42612e-014 7.1658 pmc + R(18O) CO3-2 1.99520e-003 -4.9853 permil + R(13C) CO3-2 1.11484e-002 -2.8441 permil + R(14C) CO3-2 8.40195e-014 7.1452 pmc + R(18O) Calcite 2.05265e-003 23.661 permil + R(13C) Calcite 1.11865e-002 0.5668 permil + R(14C) Calcite 8.45953e-014 7.1942 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2412e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -3.2196e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.645e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.510e-005 6.491e-005 + [14C] 4.906e-016 4.892e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.059 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.216e-014 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -122.987 -122.986 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 1.138e-039 + H2 5.688e-040 5.697e-040 -39.245 -39.244 0.001 (0) +O(0) 2.564e-014 + O2 1.277e-014 1.279e-014 -13.894 -13.893 0.001 (0) + O[18O] 5.096e-017 5.104e-017 -16.293 -16.292 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -124.943 -124.942 0.001 (0) +[13C](4) 6.510e-005 + H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 (0) + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + H[13C]O[18O]O- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.583e-008 4.591e-008 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.069 -136.068 0.001 (0) +[14C](4) 4.906e-016 + H[14C]O3- 3.963e-016 3.626e-016 -15.402 -15.441 -0.039 (0) + [14C]O2 8.247e-017 8.260e-017 -16.084 -16.083 0.001 (0) + CaH[14C]O3+ 8.369e-018 7.677e-018 -17.077 -17.115 -0.037 (0) + H[14C][18O]O2- 7.907e-019 7.234e-019 -18.102 -18.141 -0.039 (0) + H[14C]O[18O]O- 7.907e-019 7.234e-019 -18.102 -18.141 -0.039 (0) + H[14C]O2[18O]- 7.907e-019 7.234e-019 -18.102 -18.141 -0.039 (0) + Ca[14C]O3 4.588e-019 4.595e-019 -18.338 -18.338 0.001 (0) + [14C]O[18O] 3.429e-019 3.435e-019 -18.465 -18.464 0.001 (0) + [14C]O3-2 2.354e-019 1.649e-019 -18.628 -18.783 -0.155 (0) + CaH[14C]O2[18O]+ 1.670e-020 1.532e-020 -19.777 -19.815 -0.037 (0) + CaH[14C][18O]O2+ 1.670e-020 1.532e-020 -19.777 -19.815 -0.037 (0) + CaH[14C]O[18O]O+ 1.670e-020 1.532e-020 -19.777 -19.815 -0.037 (0) + Ca[14C]O2[18O] 2.746e-021 2.751e-021 -20.561 -20.561 0.001 (0) + H[14C][18O]2O- 1.578e-021 1.443e-021 -20.802 -20.841 -0.039 (0) + H[14C][18O]O[18O]- 1.578e-021 1.443e-021 -20.802 -20.841 -0.039 (0) + H[14C]O[18O]2- 1.578e-021 1.443e-021 -20.802 -20.841 -0.039 (0) + [14C]O2[18O]-2 1.409e-021 9.869e-022 -20.851 -21.006 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 5.106e-017 + O[18O] 5.096e-017 5.104e-017 -16.293 -16.292 0.001 (0) + [18O]2 5.084e-020 5.092e-020 -19.294 -19.293 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.08 -124.94 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.98 -21.48 -1.50 [14C][18O]2 + [14C]H4(g) -133.21 -136.07 -2.86 [14C]H4 + [14C]O2(g) -14.61 -16.08 -1.47 [14C]O2 + [14C]O[18O](g) -17.00 -18.78 -1.79 [14C]O[18O] + [18O]2(g) -17.00 -19.29 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.14 -12.99 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.29 -7.59 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.08 -4.89 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.98 -10.29 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.13 -122.99 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.09 -39.24 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.00 -13.89 -2.89 O2 + O[18O](g) -13.70 -16.59 -2.89 O[18O] + + +Reaction step 91. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 91 4.5500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 4.31e-002 + Calcite 4.23e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.61e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 5.35e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 3.66e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 4.73e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 2.92e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 5.98e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.09e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.54e-015 4.97e-018 8.23e-014 + Ca[14C]O2[18O](s) 2.18e-017 3.06e-020 5.07e-016 + Ca[14C]O[18O]2(s) 4.48e-020 6.28e-023 1.04e-018 + Ca[14C][18O]3(s) 3.06e-023 4.30e-026 7.12e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.9836 permil + R(13C) 1.11481e-002 -2.8725 permil + R(14C) 8.31541e-014 7.0716 pmc + R(18O) H2O(l) 1.99520e-003 -4.9851 permil + R(18O) OH- 1.92124e-003 -41.873 permil + R(18O) H3O+ 2.04134e-003 18.023 permil + R(18O) O2(aq) 1.99520e-003 -4.9851 permil + R(13C) CO2(aq) 1.10683e-002 -10.009 permil + R(14C) CO2(aq) 8.19673e-014 6.9707 pmc + R(18O) CO2(aq) 2.07917e-003 36.889 permil + R(18O) HCO3- 1.99520e-003 -4.9851 permil + R(13C) HCO3- 1.11646e-002 -1.3957 permil + R(14C) HCO3- 8.33997e-014 7.0925 pmc + R(18O) CO3-2 1.99520e-003 -4.9851 permil + R(13C) CO3-2 1.11486e-002 -2.8288 permil + R(14C) CO3-2 8.31605e-014 7.0721 pmc + R(18O) Calcite 2.05265e-003 23.661 permil + R(13C) Calcite 1.11867e-002 0.58218 permil + R(14C) Calcite 8.37304e-014 7.1206 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2866e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.3299e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5917e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.510e-005 6.491e-005 + [14C] 4.856e-016 4.842e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.106 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.217e-014 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.360 -123.360 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 9.177e-040 + H2 4.588e-040 4.596e-040 -39.338 -39.338 0.001 (0) +O(0) 3.940e-014 + O2 1.962e-014 1.966e-014 -13.707 -13.707 0.001 (0) + O[18O] 7.831e-017 7.844e-017 -16.106 -16.105 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.316 -125.315 0.001 (0) +[13C](4) 6.510e-005 + H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 (0) + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + H[13C]O2[18O]- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-007 9.585e-008 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.583e-008 4.591e-008 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) + CaH[13C]O[18O]O+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.212e-009 2.030e-009 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-010 1.912e-010 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.869e-010 1.309e-010 -9.728 -9.883 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.447 -136.446 0.001 (0) +[14C](4) 4.856e-016 + H[14C]O3- 3.923e-016 3.589e-016 -15.406 -15.445 -0.039 (0) + [14C]O2 8.162e-017 8.176e-017 -16.088 -16.087 0.001 (0) + CaH[14C]O3+ 8.283e-018 7.599e-018 -17.082 -17.119 -0.037 (0) + H[14C][18O]O2- 7.827e-019 7.160e-019 -18.106 -18.145 -0.039 (0) + H[14C]O[18O]O- 7.827e-019 7.160e-019 -18.106 -18.145 -0.039 (0) + H[14C]O2[18O]- 7.827e-019 7.160e-019 -18.106 -18.145 -0.039 (0) + Ca[14C]O3 4.541e-019 4.548e-019 -18.343 -18.342 0.001 (0) + [14C]O[18O] 3.394e-019 3.400e-019 -18.469 -18.469 0.001 (0) + [14C]O3-2 2.329e-019 1.632e-019 -18.633 -18.787 -0.155 (0) + CaH[14C]O2[18O]+ 1.653e-020 1.516e-020 -19.782 -19.819 -0.037 (0) + CaH[14C][18O]O2+ 1.653e-020 1.516e-020 -19.782 -19.819 -0.037 (0) + CaH[14C]O[18O]O+ 1.653e-020 1.516e-020 -19.782 -19.819 -0.037 (0) + Ca[14C]O2[18O] 2.718e-021 2.723e-021 -20.566 -20.565 0.001 (0) + H[14C][18O]O[18O]- 1.562e-021 1.429e-021 -20.806 -20.845 -0.039 (0) + H[14C]O[18O]2- 1.562e-021 1.429e-021 -20.806 -20.845 -0.039 (0) + H[14C][18O]2O- 1.562e-021 1.429e-021 -20.806 -20.845 -0.039 (0) + [14C]O2[18O]-2 1.394e-021 9.768e-022 -20.856 -21.010 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 7.846e-017 + O[18O] 7.831e-017 7.844e-017 -16.106 -16.105 0.001 (0) + [18O]2 7.812e-020 7.825e-020 -19.107 -19.107 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.46 -125.32 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.98 -21.49 -1.50 [14C][18O]2 + [14C]H4(g) -133.59 -136.45 -2.86 [14C]H4 + [14C]O2(g) -14.62 -16.09 -1.47 [14C]O2 + [14C]O[18O](g) -17.00 -18.79 -1.79 [14C]O[18O] + [18O]2(g) -16.82 -19.11 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.15 -12.99 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.30 -7.59 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.08 -4.89 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.98 -10.29 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.50 -123.36 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.19 -39.34 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.81 -13.71 -2.89 O2 + O[18O](g) -13.51 -16.41 -2.89 O[18O] + + +Reaction step 92. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 92 4.6000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 4.36e-002 + Calcite 4.28e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.64e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 5.41e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 3.70e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 4.79e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 2.95e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 6.05e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.14e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.55e-015 4.87e-018 8.15e-014 + Ca[14C]O2[18O](s) 2.18e-017 3.00e-020 5.02e-016 + Ca[14C]O[18O]2(s) 4.48e-020 6.16e-023 1.03e-018 + Ca[14C][18O]3(s) 3.07e-023 4.21e-026 7.05e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.9835 permil + R(13C) 1.11483e-002 -2.8575 permil + R(14C) 8.23125e-014 7 pmc + R(18O) H2O(l) 1.99520e-003 -4.985 permil + R(18O) OH- 1.92124e-003 -41.873 permil + R(18O) H3O+ 2.04134e-003 18.023 permil + R(18O) O2(aq) 1.99520e-003 -4.985 permil + R(13C) CO2(aq) 1.10685e-002 -9.9936 permil + R(14C) CO2(aq) 8.11377e-014 6.9001 pmc + R(18O) CO2(aq) 2.07917e-003 36.889 permil + R(18O) HCO3- 1.99520e-003 -4.985 permil + R(13C) HCO3- 1.11648e-002 -1.3807 permil + R(14C) HCO3- 8.25556e-014 7.0207 pmc + R(18O) CO3-2 1.99520e-003 -4.985 permil + R(13C) CO3-2 1.11487e-002 -2.8138 permil + R(14C) CO3-2 8.23189e-014 7.0006 pmc + R(18O) Calcite 2.05265e-003 23.662 permil + R(13C) Calcite 1.11869e-002 0.59725 permil + R(14C) Calcite 8.28830e-014 7.0485 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2425e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.774e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6909e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.510e-005 6.491e-005 + [14C] 4.807e-016 4.793e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.057 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.220e-014 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -122.968 -122.968 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 1.150e-039 + H2 5.750e-040 5.759e-040 -39.240 -39.240 0.001 (0) +O(0) 2.509e-014 + O2 1.250e-014 1.252e-014 -13.903 -13.903 0.001 (0) + O[18O] 4.986e-017 4.995e-017 -16.302 -16.302 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -124.924 -124.923 0.001 (0) +[13C](4) 6.510e-005 + H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 (0) + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + H[13C][18O]O2- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.583e-008 4.591e-008 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.090e-010 1.913e-010 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.059 -136.058 0.001 (0) +[14C](4) 4.807e-016 + H[14C]O3- 3.883e-016 3.552e-016 -15.411 -15.449 -0.039 (0) + [14C]O2 8.080e-017 8.093e-017 -16.093 -16.092 0.001 (0) + CaH[14C]O3+ 8.200e-018 7.522e-018 -17.086 -17.124 -0.037 (0) + H[14C][18O]O2- 7.747e-019 7.088e-019 -18.111 -18.149 -0.039 (0) + H[14C]O[18O]O- 7.747e-019 7.088e-019 -18.111 -18.149 -0.039 (0) + H[14C]O2[18O]- 7.747e-019 7.088e-019 -18.111 -18.149 -0.039 (0) + Ca[14C]O3 4.495e-019 4.502e-019 -18.347 -18.347 0.001 (0) + [14C]O[18O] 3.360e-019 3.365e-019 -18.474 -18.473 0.001 (0) + [14C]O3-2 2.306e-019 1.615e-019 -18.637 -18.792 -0.155 (0) + CaH[14C]O2[18O]+ 1.636e-020 1.501e-020 -19.786 -19.824 -0.037 (0) + CaH[14C][18O]O2+ 1.636e-020 1.501e-020 -19.786 -19.824 -0.037 (0) + CaH[14C]O[18O]O+ 1.636e-020 1.501e-020 -19.786 -19.824 -0.037 (0) + Ca[14C]O2[18O] 2.691e-021 2.695e-021 -20.570 -20.569 0.001 (0) + H[14C]O[18O]2- 1.546e-021 1.414e-021 -20.811 -20.849 -0.039 (0) + H[14C][18O]2O- 1.546e-021 1.414e-021 -20.811 -20.849 -0.039 (0) + H[14C][18O]O[18O]- 1.546e-021 1.414e-021 -20.811 -20.849 -0.039 (0) + [14C]O2[18O]-2 1.380e-021 9.669e-022 -20.860 -21.015 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 4.996e-017 + O[18O] 4.986e-017 4.995e-017 -16.302 -16.302 0.001 (0) + [18O]2 4.974e-020 4.983e-020 -19.303 -19.303 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.06 -124.92 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.99 -21.49 -1.50 [14C][18O]2 + [14C]H4(g) -133.20 -136.06 -2.86 [14C]H4 + [14C]O2(g) -14.62 -16.09 -1.47 [14C]O2 + [14C]O[18O](g) -17.00 -18.79 -1.79 [14C]O[18O] + [18O]2(g) -17.01 -19.30 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.15 -13.00 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.30 -7.60 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.09 -4.90 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.99 -10.30 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.11 -122.97 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.09 -39.24 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.01 -13.90 -2.89 O2 + O[18O](g) -13.71 -16.60 -2.89 O[18O] + + +Reaction step 93. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 93 4.6500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 4.41e-002 + Calcite 4.33e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.67e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 5.47e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 3.74e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 4.84e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 2.98e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 6.12e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.19e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.55e-015 4.77e-018 8.06e-014 + Ca[14C]O2[18O](s) 2.19e-017 2.94e-020 4.97e-016 + Ca[14C]O[18O]2(s) 4.49e-020 6.03e-023 1.02e-018 + Ca[14C][18O]3(s) 3.07e-023 4.13e-026 6.97e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.9833 permil + R(13C) 1.11484e-002 -2.8428 permil + R(14C) 8.14878e-014 6.9299 pmc + R(18O) H2O(l) 1.99520e-003 -4.9849 permil + R(18O) OH- 1.92124e-003 -41.872 permil + R(18O) H3O+ 2.04134e-003 18.023 permil + R(18O) O2(aq) 1.99520e-003 -4.9849 permil + R(13C) CO2(aq) 1.10686e-002 -9.979 permil + R(14C) CO2(aq) 8.03248e-014 6.831 pmc + R(18O) CO2(aq) 2.07917e-003 36.889 permil + R(18O) HCO3- 1.99520e-003 -4.9849 permil + R(13C) HCO3- 1.11649e-002 -1.3659 permil + R(14C) HCO3- 8.17285e-014 6.9504 pmc + R(18O) CO3-2 1.99520e-003 -4.9849 permil + R(13C) CO3-2 1.11489e-002 -2.7991 permil + R(14C) CO3-2 8.14941e-014 6.9304 pmc + R(18O) Calcite 2.05265e-003 23.662 permil + R(13C) Calcite 1.11870e-002 0.61202 permil + R(14C) Calcite 8.20526e-014 6.9779 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.27e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -7.6605e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6616e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.511e-005 6.492e-005 + [14C] 4.759e-016 4.745e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.084 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.220e-014 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.183 -123.183 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 1.016e-039 + H2 5.081e-040 5.089e-040 -39.294 -39.293 0.001 (0) +O(0) 3.214e-014 + O2 1.601e-014 1.603e-014 -13.796 -13.795 0.001 (0) + O[18O] 6.387e-017 6.397e-017 -16.195 -16.194 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.139 -125.138 0.001 (0) +[13C](4) 6.511e-005 + H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 (0) + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + H[13C]O[18O]O- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.583e-008 4.591e-008 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.278 -136.278 0.001 (0) +[14C](4) 4.759e-016 + H[14C]O3- 3.844e-016 3.517e-016 -15.415 -15.454 -0.039 (0) + [14C]O2 7.999e-017 8.012e-017 -16.097 -16.096 0.001 (0) + CaH[14C]O3+ 8.117e-018 7.446e-018 -17.091 -17.128 -0.037 (0) + H[14C][18O]O2- 7.670e-019 7.017e-019 -18.115 -18.154 -0.039 (0) + H[14C]O[18O]O- 7.670e-019 7.017e-019 -18.115 -18.154 -0.039 (0) + H[14C]O2[18O]- 7.670e-019 7.017e-019 -18.115 -18.154 -0.039 (0) + Ca[14C]O3 4.450e-019 4.457e-019 -18.352 -18.351 0.001 (0) + [14C]O[18O] 3.326e-019 3.332e-019 -18.478 -18.477 0.001 (0) + [14C]O3-2 2.283e-019 1.599e-019 -18.642 -18.796 -0.155 (0) + CaH[14C]O2[18O]+ 1.620e-020 1.486e-020 -19.791 -19.828 -0.037 (0) + CaH[14C][18O]O2+ 1.620e-020 1.486e-020 -19.791 -19.828 -0.037 (0) + CaH[14C]O[18O]O+ 1.620e-020 1.486e-020 -19.791 -19.828 -0.037 (0) + Ca[14C]O2[18O] 2.664e-021 2.668e-021 -20.575 -20.574 0.001 (0) + H[14C][18O]2O- 1.530e-021 1.400e-021 -20.815 -20.854 -0.039 (0) + H[14C][18O]O[18O]- 1.530e-021 1.400e-021 -20.815 -20.854 -0.039 (0) + H[14C]O[18O]2- 1.530e-021 1.400e-021 -20.815 -20.854 -0.039 (0) + [14C]O2[18O]-2 1.366e-021 9.572e-022 -20.864 -21.019 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 6.399e-017 + O[18O] 6.387e-017 6.397e-017 -16.195 -16.194 0.001 (0) + [18O]2 6.371e-020 6.382e-020 -19.196 -19.195 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.28 -125.14 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -19.99 -21.50 -1.50 [14C][18O]2 + [14C]H4(g) -133.42 -136.28 -2.86 [14C]H4 + [14C]O2(g) -14.63 -16.10 -1.47 [14C]O2 + [14C]O[18O](g) -17.01 -18.80 -1.79 [14C]O[18O] + [18O]2(g) -16.90 -19.20 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.16 -13.00 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.30 -7.60 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.09 -4.90 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -17.99 -10.30 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.32 -123.18 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.14 -39.29 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.90 -13.80 -2.89 O2 + O[18O](g) -13.60 -16.50 -2.89 O[18O] + + +Reaction step 94. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 94 4.7000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 4.46e-002 + Calcite 4.38e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.70e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 5.54e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 3.79e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 4.90e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.02e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 6.19e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.24e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.56e-015 4.68e-018 7.98e-014 + Ca[14C]O2[18O](s) 2.19e-017 2.88e-020 4.92e-016 + Ca[14C]O[18O]2(s) 4.50e-020 5.91e-023 1.01e-018 + Ca[14C][18O]3(s) 3.08e-023 4.05e-026 6.91e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.9832 permil + R(13C) 1.11486e-002 -2.8283 permil + R(14C) 8.06795e-014 6.8612 pmc + R(18O) H2O(l) 1.99520e-003 -4.9847 permil + R(18O) OH- 1.92124e-003 -41.872 permil + R(18O) H3O+ 2.04134e-003 18.023 permil + R(18O) O2(aq) 1.99520e-003 -4.9847 permil + R(13C) CO2(aq) 1.10688e-002 -9.9647 permil + R(14C) CO2(aq) 7.95280e-014 6.7632 pmc + R(18O) CO2(aq) 2.07917e-003 36.89 permil + R(18O) HCO3- 1.99520e-003 -4.9847 permil + R(13C) HCO3- 1.11651e-002 -1.3515 permil + R(14C) HCO3- 8.09178e-014 6.8814 pmc + R(18O) CO3-2 1.99520e-003 -4.9847 permil + R(13C) CO3-2 1.11491e-002 -2.7846 permil + R(14C) CO3-2 8.06857e-014 6.8617 pmc + R(18O) Calcite 2.05265e-003 23.662 permil + R(13C) Calcite 1.11872e-002 0.6265 permil + R(14C) Calcite 8.12386e-014 6.9087 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2738e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 0 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6328e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.511e-005 6.492e-005 + [14C] 4.712e-016 4.698e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 10.799 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.217e-014 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -120.901 -120.900 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 3.780e-039 + H2 1.890e-039 1.893e-039 -38.724 -38.723 0.001 (0) +O(0) 2.322e-015 + O2 1.156e-015 1.158e-015 -14.937 -14.936 0.001 (0) + O[18O] 4.614e-018 4.622e-018 -17.336 -17.335 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -122.857 -122.856 0.001 (0) +[13C](4) 6.511e-005 + H[13C]O3- 5.251e-005 4.804e-005 -4.280 -4.318 -0.039 (0) + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + H[13C]O2[18O]- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.583e-008 4.591e-008 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) + CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -134.000 -134.000 0.001 (0) +[14C](4) 4.712e-016 + H[14C]O3- 3.806e-016 3.482e-016 -15.420 -15.458 -0.039 (0) + [14C]O2 7.919e-017 7.932e-017 -16.101 -16.101 0.001 (0) + CaH[14C]O3+ 8.037e-018 7.373e-018 -17.095 -17.132 -0.037 (0) + H[14C][18O]O2- 7.594e-019 6.947e-019 -18.120 -18.158 -0.039 (0) + H[14C]O[18O]O- 7.594e-019 6.947e-019 -18.120 -18.158 -0.039 (0) + H[14C]O2[18O]- 7.594e-019 6.947e-019 -18.120 -18.158 -0.039 (0) + Ca[14C]O3 4.406e-019 4.413e-019 -18.356 -18.355 0.001 (0) + [14C]O[18O] 3.293e-019 3.299e-019 -18.482 -18.482 0.001 (0) + [14C]O3-2 2.260e-019 1.583e-019 -18.646 -18.800 -0.155 (0) + CaH[14C]O2[18O]+ 1.604e-020 1.471e-020 -19.795 -19.832 -0.037 (0) + CaH[14C][18O]O2+ 1.604e-020 1.471e-020 -19.795 -19.832 -0.037 (0) + CaH[14C]O[18O]O+ 1.604e-020 1.471e-020 -19.795 -19.832 -0.037 (0) + Ca[14C]O2[18O] 2.637e-021 2.642e-021 -20.579 -20.578 0.001 (0) + H[14C][18O]O[18O]- 1.515e-021 1.386e-021 -20.820 -20.858 -0.039 (0) + H[14C]O[18O]2- 1.515e-021 1.386e-021 -20.820 -20.858 -0.039 (0) + H[14C][18O]2O- 1.515e-021 1.386e-021 -20.820 -20.858 -0.039 (0) + [14C]O2[18O]-2 1.353e-021 9.477e-022 -20.869 -21.023 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 4.624e-018 + O[18O] 4.614e-018 4.622e-018 -17.336 -17.335 0.001 (0) + [18O]2 4.603e-021 4.611e-021 -20.337 -20.336 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -120.00 -122.86 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.00 -21.50 -1.50 [14C][18O]2 + [14C]H4(g) -131.14 -134.00 -2.86 [14C]H4 + [14C]O2(g) -14.63 -16.10 -1.47 [14C]O2 + [14C]O[18O](g) -17.01 -18.80 -1.79 [14C]O[18O] + [18O]2(g) -18.05 -20.34 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.16 -13.01 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.31 -7.61 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.10 -4.91 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.00 -10.31 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -118.04 -120.90 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -35.57 -38.72 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -12.04 -14.94 -2.89 O2 + O[18O](g) -14.74 -17.64 -2.89 O[18O] + + +Reaction step 95. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 95 4.7500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 4.51e-002 + Calcite 4.43e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.73e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 5.60e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 3.83e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 4.95e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.05e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 6.26e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.28e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.56e-015 4.59e-018 7.91e-014 + Ca[14C]O2[18O](s) 2.19e-017 2.82e-020 4.87e-016 + Ca[14C]O[18O]2(s) 4.50e-020 5.80e-023 9.99e-019 + Ca[14C][18O]3(s) 3.08e-023 3.97e-026 6.84e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.9831 permil + R(13C) 1.11487e-002 -2.8142 permil + R(14C) 7.98870e-014 6.7938 pmc + R(18O) H2O(l) 1.99520e-003 -4.9846 permil + R(18O) OH- 1.92124e-003 -41.872 permil + R(18O) H3O+ 2.04134e-003 18.023 permil + R(13C) CO2(aq) 1.10690e-002 -9.9506 permil + R(14C) CO2(aq) 7.87468e-014 6.6968 pmc + R(18O) CO2(aq) 2.07917e-003 36.89 permil + R(18O) HCO3- 1.99520e-003 -4.9846 permil + R(13C) HCO3- 1.11652e-002 -1.3373 permil + R(14C) HCO3- 8.01230e-014 6.8138 pmc + R(18O) CO3-2 1.99520e-003 -4.9846 permil + R(13C) CO3-2 1.11492e-002 -2.7705 permil + R(14C) CO3-2 7.98932e-014 6.7943 pmc + R(13C) CH4(aq) 1.10690e-002 -9.9506 permil + R(14C) CH4(aq) 7.87468e-014 6.6968 pmc + R(18O) Calcite 2.05265e-003 23.662 permil + R(13C) Calcite 1.11874e-002 0.64069 permil + R(14C) Calcite 8.04407e-014 6.8408 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -8.8818e-013 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.5835e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 7.1054e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 8.8818e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.511e-005 6.492e-005 + [14C] 4.665e-016 4.652e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.522 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.285e-014 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 23 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 4.575e-023 + CH4 4.575e-023 4.583e-023 -22.340 -22.339 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 1.651e-014 + H2 8.257e-015 8.271e-015 -14.083 -14.082 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -64.218 -64.217 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -66.617 -66.616 0.001 (0) +[13C](-4) 5.064e-025 + [13C]H4 5.064e-025 5.073e-025 -24.295 -24.295 0.001 (0) +[13C](4) 6.511e-005 + H[13C]O3- 5.252e-005 4.804e-005 -4.280 -4.318 -0.039 (0) + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + H[13C][18O]O2- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.584e-008 4.591e-008 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.155 (0) +[14C](-4) 3.603e-036 + [14C]H4 3.603e-036 3.609e-036 -35.443 -35.443 0.001 (0) +[14C](4) 4.665e-016 + H[14C]O3- 3.769e-016 3.448e-016 -15.424 -15.462 -0.039 (0) + [14C]O2 7.842e-017 7.855e-017 -16.106 -16.105 0.001 (0) + CaH[14C]O3+ 7.958e-018 7.300e-018 -17.099 -17.137 -0.037 (0) + H[14C][18O]O2- 7.519e-019 6.879e-019 -18.124 -18.162 -0.039 (0) + H[14C]O[18O]O- 7.519e-019 6.879e-019 -18.124 -18.162 -0.039 (0) + H[14C]O2[18O]- 7.519e-019 6.879e-019 -18.124 -18.162 -0.039 (0) + Ca[14C]O3 4.363e-019 4.370e-019 -18.360 -18.360 0.001 (0) + [14C]O[18O] 3.261e-019 3.266e-019 -18.487 -18.486 0.001 (0) + [14C]O3-2 2.238e-019 1.568e-019 -18.650 -18.805 -0.155 (0) + CaH[14C]O2[18O]+ 1.588e-020 1.457e-020 -19.799 -19.837 -0.037 (0) + CaH[14C][18O]O2+ 1.588e-020 1.457e-020 -19.799 -19.837 -0.037 (0) + CaH[14C]O[18O]O+ 1.588e-020 1.457e-020 -19.799 -19.837 -0.037 (0) + Ca[14C]O2[18O] 2.611e-021 2.616e-021 -20.583 -20.582 0.001 (0) + H[14C]O[18O]2- 1.500e-021 1.372e-021 -20.824 -20.862 -0.039 (0) + H[14C][18O]2O- 1.500e-021 1.372e-021 -20.824 -20.862 -0.039 (0) + H[14C][18O]O[18O]- 1.500e-021 1.372e-021 -20.824 -20.862 -0.039 (0) + [14C]O2[18O]-2 1.340e-021 9.384e-022 -20.873 -21.028 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -66.617 -66.616 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -69.618 -69.617 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -21.43 -24.29 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.00 -21.50 -1.50 [14C][18O]2 + [14C]H4(g) -32.58 -35.44 -2.86 [14C]H4 + [14C]O2(g) -14.64 -16.10 -1.47 [14C]O2 + [14C]O[18O](g) -17.02 -18.80 -1.79 [14C]O[18O] + [18O]2(g) -67.33 -69.62 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.17 -13.01 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.31 -7.61 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.10 -4.91 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.00 -10.31 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -19.48 -22.34 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -10.93 -14.08 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -61.32 -64.22 -2.89 O2 + O[18O](g) -64.02 -66.92 -2.89 O[18O] + + +Reaction step 96. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 96 4.8000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 4.56e-002 + Calcite 4.48e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.76e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 5.66e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 3.87e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.01e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.08e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 6.33e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.33e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.57e-015 4.50e-018 7.83e-014 + Ca[14C]O2[18O](s) 2.20e-017 2.77e-020 4.82e-016 + Ca[14C]O[18O]2(s) 4.51e-020 5.69e-023 9.90e-019 + Ca[14C][18O]3(s) 3.08e-023 3.89e-026 6.77e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.9829 permil + R(13C) 1.11489e-002 -2.8003 permil + R(14C) 7.91099e-014 6.7277 pmc + R(18O) H2O(l) 1.99521e-003 -4.9844 permil + R(18O) OH- 1.92124e-003 -41.872 permil + R(18O) H3O+ 2.04134e-003 18.024 permil + R(13C) CO2(aq) 1.10691e-002 -9.9369 permil + R(14C) CO2(aq) 7.79809e-014 6.6317 pmc + R(18O) CO2(aq) 2.07917e-003 36.89 permil + R(18O) HCO3- 1.99521e-003 -4.9844 permil + R(13C) HCO3- 1.11654e-002 -1.3234 permil + R(14C) HCO3- 7.93436e-014 6.7476 pmc + R(18O) CO3-2 1.99521e-003 -4.9844 permil + R(13C) CO3-2 1.11494e-002 -2.7566 permil + R(14C) CO3-2 7.91160e-014 6.7282 pmc + R(13C) CH4(aq) 1.10691e-002 -9.9369 permil + R(14C) CH4(aq) 7.79809e-014 6.6317 pmc + R(18O) Calcite 2.05265e-003 23.662 permil + R(13C) Calcite 1.11875e-002 0.6546 permil + R(14C) Calcite 7.96582e-014 6.7743 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6058e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 5.9952e-012 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -8.4377e-012 0 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.511e-005 6.492e-005 + [14C] 4.620e-016 4.606e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = -1.443 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.284e-014 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 1.077e-023 + CH4 1.077e-023 1.079e-023 -22.968 -22.967 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 1.150e-014 + H2 5.752e-015 5.761e-015 -14.240 -14.239 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -63.903 -63.903 0.001 (0) + O[18O] 0.000e+000 0.000e+000 -66.302 -66.302 0.001 (0) +[13C](-4) 1.192e-025 + [13C]H4 1.192e-025 1.194e-025 -24.924 -24.923 0.001 (0) +[13C](4) 6.511e-005 + H[13C]O3- 5.252e-005 4.805e-005 -4.280 -4.318 -0.039 (0) + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + H[13C]O[18O]O- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.584e-008 4.591e-008 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.155 (0) +[14C](-4) 8.399e-037 + [14C]H4 8.399e-037 8.413e-037 -36.076 -36.075 0.001 (0) +[14C](4) 4.620e-016 + H[14C]O3- 3.732e-016 3.414e-016 -15.428 -15.467 -0.039 (0) + [14C]O2 7.765e-017 7.778e-017 -16.110 -16.109 0.001 (0) + CaH[14C]O3+ 7.881e-018 7.229e-018 -17.103 -17.141 -0.037 (0) + H[14C][18O]O2- 7.446e-019 6.812e-019 -18.128 -18.167 -0.039 (0) + H[14C]O[18O]O- 7.446e-019 6.812e-019 -18.128 -18.167 -0.039 (0) + H[14C]O2[18O]- 7.446e-019 6.812e-019 -18.128 -18.167 -0.039 (0) + Ca[14C]O3 4.320e-019 4.327e-019 -18.364 -18.364 0.001 (0) + [14C]O[18O] 3.229e-019 3.234e-019 -18.491 -18.490 0.001 (0) + [14C]O3-2 2.216e-019 1.553e-019 -18.654 -18.809 -0.155 (0) + CaH[14C]O2[18O]+ 1.572e-020 1.442e-020 -19.803 -19.841 -0.037 (0) + CaH[14C][18O]O2+ 1.572e-020 1.442e-020 -19.803 -19.841 -0.037 (0) + CaH[14C]O[18O]O+ 1.572e-020 1.442e-020 -19.803 -19.841 -0.037 (0) + Ca[14C]O2[18O] 2.586e-021 2.590e-021 -20.587 -20.587 0.001 (0) + H[14C][18O]2O- 1.486e-021 1.359e-021 -20.828 -20.867 -0.039 (0) + H[14C][18O]O[18O]- 1.486e-021 1.359e-021 -20.828 -20.867 -0.039 (0) + H[14C]O[18O]2- 1.486e-021 1.359e-021 -20.828 -20.867 -0.039 (0) + [14C]O2[18O]-2 1.327e-021 9.293e-022 -20.877 -21.032 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 0.000e+000 + O[18O] 0.000e+000 0.000e+000 -66.302 -66.302 0.001 (0) + [18O]2 0.000e+000 0.000e+000 -69.304 -69.303 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -22.06 -24.92 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.01 -21.51 -1.50 [14C][18O]2 + [14C]H4(g) -33.22 -36.08 -2.86 [14C]H4 + [14C]O2(g) -14.64 -16.11 -1.47 [14C]O2 + [14C]O[18O](g) -17.02 -18.81 -1.79 [14C]O[18O] + [18O]2(g) -67.01 -69.30 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.17 -13.01 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.32 -7.61 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.11 -4.91 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.00 -10.31 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -20.11 -22.97 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -11.09 -14.24 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -61.01 -63.90 -2.89 O2 + O[18O](g) -63.71 -66.60 -2.89 O[18O] + + +Reaction step 97. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 97 4.8500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 4.61e-002 + Calcite 4.53e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.79e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 5.72e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 3.91e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.06e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.12e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 6.40e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.38e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.57e-015 4.41e-018 7.75e-014 + Ca[14C]O2[18O](s) 2.20e-017 2.72e-020 4.77e-016 + Ca[14C]O[18O]2(s) 4.51e-020 5.58e-023 9.80e-019 + Ca[14C][18O]3(s) 3.09e-023 3.82e-026 6.71e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.9828 permil + R(13C) 1.11490e-002 -2.7867 permil + R(14C) 7.83479e-014 6.6629 pmc + R(18O) H2O(l) 1.99521e-003 -4.9843 permil + R(18O) OH- 1.92124e-003 -41.872 permil + R(18O) H3O+ 2.04134e-003 18.024 permil + R(18O) O2(aq) 1.99521e-003 -4.9843 permil + R(13C) CO2(aq) 1.10693e-002 -9.9234 permil + R(14C) CO2(aq) 7.72297e-014 6.5678 pmc + R(18O) CO2(aq) 2.07917e-003 36.89 permil + R(18O) HCO3- 1.99521e-003 -4.9843 permil + R(13C) HCO3- 1.11656e-002 -1.3098 permil + R(14C) HCO3- 7.85793e-014 6.6826 pmc + R(18O) CO3-2 1.99521e-003 -4.9843 permil + R(13C) CO3-2 1.11495e-002 -2.743 permil + R(14C) CO3-2 7.83539e-014 6.6634 pmc + R(18O) Calcite 2.05265e-003 23.662 permil + R(13C) Calcite 1.11877e-002 0.66825 permil + R(14C) Calcite 7.88909e-014 6.709 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2408e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -2.9976e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6752e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.511e-005 6.492e-005 + [14C] 4.575e-016 4.562e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.050 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -7.807e-014 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 19 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -122.913 -122.913 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 1.187e-039 + H2 5.935e-040 5.944e-040 -39.227 -39.226 0.001 (0) +O(0) 2.355e-014 + O2 1.173e-014 1.175e-014 -13.931 -13.930 0.001 (0) + O[18O] 4.681e-017 4.689e-017 -16.330 -16.329 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -124.869 -124.869 0.001 (0) +[13C](4) 6.511e-005 + H[13C]O3- 5.252e-005 4.805e-005 -4.280 -4.318 -0.039 (0) + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + H[13C]O2[18O]- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.584e-008 4.591e-008 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) + CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.026 -136.025 0.001 (0) +[14C](4) 4.575e-016 + H[14C]O3- 3.696e-016 3.381e-016 -15.432 -15.471 -0.039 (0) + [14C]O2 7.691e-017 7.703e-017 -16.114 -16.113 0.001 (0) + CaH[14C]O3+ 7.805e-018 7.159e-018 -17.108 -17.145 -0.037 (0) + H[14C][18O]O2- 7.374e-019 6.746e-019 -18.132 -18.171 -0.039 (0) + H[14C]O[18O]O- 7.374e-019 6.746e-019 -18.132 -18.171 -0.039 (0) + H[14C]O2[18O]- 7.374e-019 6.746e-019 -18.132 -18.171 -0.039 (0) + Ca[14C]O3 4.279e-019 4.286e-019 -18.369 -18.368 0.001 (0) + [14C]O[18O] 3.198e-019 3.203e-019 -18.495 -18.494 0.001 (0) + [14C]O3-2 2.195e-019 1.538e-019 -18.659 -18.813 -0.155 (0) + CaH[14C]O2[18O]+ 1.557e-020 1.428e-020 -19.808 -19.845 -0.037 (0) + CaH[14C][18O]O2+ 1.557e-020 1.428e-020 -19.808 -19.845 -0.037 (0) + CaH[14C]O[18O]O+ 1.557e-020 1.428e-020 -19.808 -19.845 -0.037 (0) + Ca[14C]O2[18O] 2.561e-021 2.565e-021 -20.592 -20.591 0.001 (0) + H[14C][18O]O[18O]- 1.471e-021 1.346e-021 -20.832 -20.871 -0.039 (0) + H[14C]O[18O]2- 1.471e-021 1.346e-021 -20.832 -20.871 -0.039 (0) + H[14C][18O]2O- 1.471e-021 1.346e-021 -20.832 -20.871 -0.039 (0) + [14C]O2[18O]-2 1.314e-021 9.203e-022 -20.881 -21.036 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 4.690e-017 + O[18O] 4.681e-017 4.689e-017 -16.330 -16.329 0.001 (0) + [18O]2 4.670e-020 4.677e-020 -19.331 -19.330 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.01 -124.87 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.01 -21.51 -1.50 [14C][18O]2 + [14C]H4(g) -133.16 -136.02 -2.86 [14C]H4 + [14C]O2(g) -14.64 -16.11 -1.47 [14C]O2 + [14C]O[18O](g) -17.03 -18.81 -1.79 [14C]O[18O] + [18O]2(g) -17.04 -19.33 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.17 -13.02 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.32 -7.62 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.11 -4.92 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.01 -10.32 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.05 -122.91 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.08 -39.23 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.04 -13.93 -2.89 O2 + O[18O](g) -13.74 -16.63 -2.89 O[18O] + + +Reaction step 98. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 98 4.9000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 4.66e-002 + Calcite 4.58e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.82e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 5.78e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 3.96e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.12e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.15e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 6.47e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.43e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.58e-015 4.33e-018 7.68e-014 + Ca[14C]O2[18O](s) 2.20e-017 2.66e-020 4.73e-016 + Ca[14C]O[18O]2(s) 4.52e-020 5.47e-023 9.71e-019 + Ca[14C][18O]3(s) 3.09e-023 3.74e-026 6.64e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.9826 permil + R(13C) 1.11492e-002 -2.7734 permil + R(14C) 7.76003e-014 6.5993 pmc + R(18O) H2O(l) 1.99521e-003 -4.9842 permil + R(18O) OH- 1.92124e-003 -41.872 permil + R(18O) H3O+ 2.04134e-003 18.024 permil + R(18O) O2(aq) 1.99521e-003 -4.9842 permil + R(13C) CO2(aq) 1.10694e-002 -9.9101 permil + R(14C) CO2(aq) 7.64928e-014 6.5051 pmc + R(18O) CO2(aq) 2.07917e-003 36.89 permil + R(18O) HCO3- 1.99521e-003 -4.9842 permil + R(13C) HCO3- 1.11657e-002 -1.2964 permil + R(14C) HCO3- 7.78295e-014 6.6188 pmc + R(18O) CO3-2 1.99521e-003 -4.9842 permil + R(13C) CO3-2 1.11497e-002 -2.7297 permil + R(14C) CO3-2 7.76063e-014 6.5998 pmc + R(18O) Calcite 2.05265e-003 23.662 permil + R(13C) Calcite 1.11878e-002 0.68164 permil + R(14C) Calcite 7.81382e-014 6.645 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.251e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.7267e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.511e-005 6.492e-005 + [14C] 4.532e-016 4.519e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.129 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -7.806e-014 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.540 -123.540 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 8.273e-040 + H2 4.136e-040 4.143e-040 -39.383 -39.383 0.001 (0) +O(0) 4.849e-014 + O2 2.415e-014 2.419e-014 -13.617 -13.616 0.001 (0) + O[18O] 9.635e-017 9.651e-017 -16.016 -16.015 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.496 -125.496 0.001 (0) +[13C](4) 6.511e-005 + H[13C]O3- 5.252e-005 4.805e-005 -4.280 -4.318 -0.039 (0) + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + H[13C][18O]O2- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.088e-008 6.098e-008 -7.216 -7.215 0.001 (0) + [13C]O[18O] 4.584e-008 4.591e-008 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) + CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.657 -136.656 0.001 (0) +[14C](4) 4.532e-016 + H[14C]O3- 3.661e-016 3.349e-016 -15.436 -15.475 -0.039 (0) + [14C]O2 7.617e-017 7.630e-017 -16.118 -16.117 0.001 (0) + CaH[14C]O3+ 7.730e-018 7.091e-018 -17.112 -17.149 -0.037 (0) + H[14C][18O]O2- 7.304e-019 6.682e-019 -18.136 -18.175 -0.039 (0) + H[14C]O[18O]O- 7.304e-019 6.682e-019 -18.136 -18.175 -0.039 (0) + H[14C]O2[18O]- 7.304e-019 6.682e-019 -18.136 -18.175 -0.039 (0) + Ca[14C]O3 4.238e-019 4.245e-019 -18.373 -18.372 0.001 (0) + [14C]O[18O] 3.167e-019 3.173e-019 -18.499 -18.499 0.001 (0) + [14C]O3-2 2.174e-019 1.523e-019 -18.663 -18.817 -0.155 (0) + CaH[14C]O2[18O]+ 1.542e-020 1.415e-020 -19.812 -19.849 -0.037 (0) + CaH[14C][18O]O2+ 1.542e-020 1.415e-020 -19.812 -19.849 -0.037 (0) + CaH[14C]O[18O]O+ 1.542e-020 1.415e-020 -19.812 -19.849 -0.037 (0) + Ca[14C]O2[18O] 2.537e-021 2.541e-021 -20.596 -20.595 0.001 (0) + H[14C]O[18O]2- 1.457e-021 1.333e-021 -20.836 -20.875 -0.039 (0) + H[14C][18O]2O- 1.457e-021 1.333e-021 -20.836 -20.875 -0.039 (0) + H[14C][18O]O[18O]- 1.457e-021 1.333e-021 -20.836 -20.875 -0.039 (0) + [14C]O2[18O]-2 1.301e-021 9.116e-022 -20.886 -21.040 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 9.655e-017 + O[18O] 9.635e-017 9.651e-017 -16.016 -16.015 0.001 (0) + [18O]2 9.612e-020 9.628e-020 -19.017 -19.016 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.64 -125.50 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.01 -21.52 -1.50 [14C][18O]2 + [14C]H4(g) -133.80 -136.66 -2.86 [14C]H4 + [14C]O2(g) -14.65 -16.12 -1.47 [14C]O2 + [14C]O[18O](g) -17.03 -18.82 -1.79 [14C]O[18O] + [18O]2(g) -16.73 -19.02 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.18 -13.02 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.33 -7.62 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.11 -4.92 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.01 -10.32 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.68 -123.54 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.23 -39.38 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.72 -13.62 -2.89 O2 + O[18O](g) -13.42 -16.32 -2.89 O[18O] + + +Reaction step 99. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 99 4.9500e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 4.71e-002 + Calcite 4.63e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.85e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 5.85e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.00e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.17e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.19e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 6.54e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.48e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.58e-015 4.24e-018 7.61e-014 + Ca[14C]O2[18O](s) 2.20e-017 2.61e-020 4.68e-016 + Ca[14C]O[18O]2(s) 4.52e-020 5.37e-023 9.62e-019 + Ca[14C][18O]3(s) 3.10e-023 3.67e-026 6.58e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.9825 permil + R(13C) 1.11493e-002 -2.7603 permil + R(14C) 7.68669e-014 6.5369 pmc + R(18O) H2O(l) 1.99521e-003 -4.984 permil + R(18O) OH- 1.92124e-003 -41.872 permil + R(18O) H3O+ 2.04134e-003 18.024 permil + R(18O) O2(aq) 1.99521e-003 -4.984 permil + R(13C) CO2(aq) 1.10695e-002 -9.8971 permil + R(14C) CO2(aq) 7.57699e-014 6.4436 pmc + R(18O) CO2(aq) 2.07917e-003 36.89 permil + R(18O) HCO3- 1.99521e-003 -4.984 permil + R(13C) HCO3- 1.11659e-002 -1.2833 permil + R(14C) HCO3- 7.70940e-014 6.5562 pmc + R(18O) CO3-2 1.99521e-003 -4.984 permil + R(13C) CO3-2 1.11498e-002 -2.7166 permil + R(14C) CO3-2 7.68729e-014 6.5374 pmc + R(18O) Calcite 2.05265e-003 23.663 permil + R(13C) Calcite 1.11880e-002 0.69477 permil + R(14C) Calcite 7.73997e-014 6.5822 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.243e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -4.774e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.6137e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.511e-005 6.492e-005 + [14C] 4.489e-016 4.476e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.047 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -7.807e-014 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -122.885 -122.885 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.088e-008 6.098e-008 -7.215 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 1.206e-039 + H2 6.031e-040 6.041e-040 -39.220 -39.219 0.001 (0) +O(0) 2.280e-014 + O2 1.136e-014 1.138e-014 -13.945 -13.944 0.001 (0) + O[18O] 4.532e-017 4.539e-017 -16.344 -16.343 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -124.841 -124.840 0.001 (0) +[13C](4) 6.511e-005 + H[13C]O3- 5.252e-005 4.805e-005 -4.280 -4.318 -0.039 (0) + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + H[13C]O[18O]O- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) + H[13C]O2[18O]- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-007 9.586e-008 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.088e-008 6.098e-008 -7.215 -7.215 0.001 (0) + [13C]O[18O] 4.584e-008 4.591e-008 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) + CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.006 -136.005 0.001 (0) +[14C](4) 4.489e-016 + H[14C]O3- 3.626e-016 3.317e-016 -15.441 -15.479 -0.039 (0) + [14C]O2 7.545e-017 7.558e-017 -16.122 -16.122 0.001 (0) + CaH[14C]O3+ 7.657e-018 7.024e-018 -17.116 -17.153 -0.037 (0) + H[14C][18O]O2- 7.235e-019 6.619e-019 -18.141 -18.179 -0.039 (0) + H[14C]O[18O]O- 7.235e-019 6.619e-019 -18.141 -18.179 -0.039 (0) + H[14C]O2[18O]- 7.235e-019 6.619e-019 -18.141 -18.179 -0.039 (0) + Ca[14C]O3 4.198e-019 4.205e-019 -18.377 -18.376 0.001 (0) + [14C]O[18O] 3.138e-019 3.143e-019 -18.503 -18.503 0.001 (0) + [14C]O3-2 2.153e-019 1.509e-019 -18.667 -18.821 -0.155 (0) + CaH[14C]O2[18O]+ 1.528e-020 1.401e-020 -19.816 -19.853 -0.037 (0) + CaH[14C][18O]O2+ 1.528e-020 1.401e-020 -19.816 -19.853 -0.037 (0) + CaH[14C]O[18O]O+ 1.528e-020 1.401e-020 -19.816 -19.853 -0.037 (0) + Ca[14C]O2[18O] 2.513e-021 2.517e-021 -20.600 -20.599 0.001 (0) + H[14C][18O]2O- 1.443e-021 1.321e-021 -20.841 -20.879 -0.039 (0) + H[14C][18O]O[18O]- 1.443e-021 1.321e-021 -20.841 -20.879 -0.039 (0) + H[14C]O[18O]2- 1.443e-021 1.321e-021 -20.841 -20.879 -0.039 (0) + [14C]O2[18O]-2 1.289e-021 9.029e-022 -20.890 -21.044 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 4.541e-017 + O[18O] 4.532e-017 4.539e-017 -16.344 -16.343 0.001 (0) + [18O]2 4.521e-020 4.528e-020 -19.345 -19.344 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -121.98 -124.84 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.02 -21.52 -1.50 [14C][18O]2 + [14C]H4(g) -133.15 -136.01 -2.86 [14C]H4 + [14C]O2(g) -14.65 -16.12 -1.47 [14C]O2 + [14C]O[18O](g) -17.03 -18.82 -1.79 [14C]O[18O] + [18O]2(g) -17.05 -19.34 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.18 -13.03 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.33 -7.63 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.12 -4.93 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.02 -10.33 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.02 -122.88 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.07 -39.22 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -11.05 -13.94 -2.89 O2 + O[18O](g) -13.75 -16.64 -2.89 O[18O] + + +Reaction step 100. + +Using solution 1. +Using solid solution assemblage 1. With [14C] +Using reaction 1. + +Reaction 1. + + 5.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + CaCO2[18O](s) 0.00608 + CaCO[18O]2(s) 0.00001 + CaC[18O]3(s) 0.00000 + Ca[13C]O2[18O](s) 0.00007 + Ca[13C]O3(s) 0.01101 + Ca[13C]O[18O]2(s) 0.00000 + Ca[13C][18O]3(s) 0.00000 + Calcite 0.98283 + + Relative + Element moles + C 0.98893 + Ca 1.00000 + O 2.99384 + [13C] 0.01108 + [18O] 0.00618 + +----------------------------------User print----------------------------------- + +Calcite added: 100 5.0000e-002 5.0000e-004 + +--------------------------------Solid solutions-------------------------------- + + +Solid solution Component Moles Delta moles Mole fract + +Calcite 4.76e-002 + Calcite 4.67e-002 4.91e-004 9.83e-001 + CaCO2[18O](s) 2.88e-004 3.03e-006 6.05e-003 + CaCO[18O]2(s) 5.91e-007 6.21e-009 1.24e-005 + CaC[18O]3(s) 4.04e-010 4.25e-012 8.50e-009 + Ca[13C]O3(s) 5.23e-004 5.50e-006 1.10e-002 + Ca[13C]O2[18O](s) 3.22e-006 3.39e-008 6.77e-005 + Ca[13C]O[18O]2(s) 6.61e-009 6.96e-011 1.39e-007 + Ca[13C][18O]3(s) 4.52e-012 4.76e-014 9.51e-011 + Ca[14C]O3(s) 3.58e-015 4.16e-018 7.54e-014 + Ca[14C]O2[18O](s) 2.21e-017 2.57e-020 4.64e-016 + Ca[14C]O[18O]2(s) 4.53e-020 5.27e-023 9.53e-019 + Ca[14C][18O]3(s) 3.10e-023 3.60e-026 6.52e-022 + +--------------------------------Isotope Ratios--------------------------------- + + Isotope Ratio Ratio Input Units + + R(18O) 1.99521e-003 -4.9824 permil + R(13C) 1.11495e-002 -2.7474 permil + R(14C) 7.61473e-014 6.4757 pmc + R(18O) H2O(l) 1.99521e-003 -4.9839 permil + R(18O) OH- 1.92124e-003 -41.871 permil + R(18O) H3O+ 2.04134e-003 18.024 permil + R(18O) O2(aq) 1.99521e-003 -4.9839 permil + R(13C) CO2(aq) 1.10697e-002 -9.8844 permil + R(14C) CO2(aq) 7.50605e-014 6.3833 pmc + R(18O) CO2(aq) 2.07917e-003 36.89 permil + R(18O) HCO3- 1.99521e-003 -4.9839 permil + R(13C) HCO3- 1.11660e-002 -1.2705 permil + R(14C) HCO3- 7.63722e-014 6.4949 pmc + R(18O) CO3-2 1.99521e-003 -4.9839 permil + R(13C) CO3-2 1.11500e-002 -2.7037 permil + R(14C) CO3-2 7.61531e-014 6.4762 pmc + R(18O) Calcite 2.05265e-003 23.663 permil + R(13C) Calcite 1.11881e-002 0.70766 permil + R(14C) Calcite 7.66750e-014 6.5206 pmc + +--------------------------------Isotope Alphas--------------------------------- + + 1000ln(Alpha) + ---------------------- + Isotope Ratio Solution alpha Solution 25.0 C + +Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 +Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2451e-009 0 +Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 +Alpha 18O HCO3-/H2O(l) 1 -6.7724e-012 0 +Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 +Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 +Alpha 18O CO3-2/H2O(l) 1 -1.8048e-009 0 +Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 +Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 +Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 +Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.840e-003 5.823e-003 + Ca 2.451e-003 2.444e-003 + [13C] 6.511e-005 6.492e-005 + [14C] 4.447e-016 4.434e-016 + [18O] 1.109e-001 1.106e-001 + +----------------------------Description of solution---------------------------- + + pH = 6.989 Charge balance + pe = 11.128 Adjusted to redox equilibrium + Activity of water = 0.998 + Ionic strength = 7.138e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 4.902e-003 + Total CO2 (mol/kg) = 5.840e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -7.809e-014 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110126e+002 + Total O = 5.540996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H3O+ 1.111e-007 1.027e-007 -6.954 -6.989 -0.034 (0) + OH- 1.063e-007 9.713e-008 -6.973 -7.013 -0.039 (0) + H2O 5.556e+001 9.980e-001 1.745 -0.001 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -123.534 -123.533 0.001 (0) +C(4) 5.840e-003 + HCO3- 4.703e-003 4.303e-003 -2.328 -2.366 -0.039 (0) + CO2 9.958e-004 9.974e-004 -3.002 -3.001 0.001 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CO3-2 2.801e-006 1.962e-006 -5.553 -5.707 -0.155 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) + HC[18O]O[18O]- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HCO[18O]2- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + HC[18O]2O- 1.872e-008 1.713e-008 -7.728 -7.766 -0.039 (0) + CO2[18O]-2 1.677e-008 1.175e-008 -7.776 -7.930 -0.155 (0) +Ca 2.451e-003 + Ca+2 2.345e-003 1.659e-003 -2.630 -2.780 -0.150 (0) + CaHCO3+ 9.932e-005 9.111e-005 -4.003 -4.040 -0.037 (0) + CaCO3 5.461e-006 5.470e-006 -5.263 -5.262 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + Ca[13C]O3 6.088e-008 6.099e-008 -7.215 -7.215 0.001 (0) + CaCO2[18O] 3.268e-008 3.274e-008 -7.486 -7.485 0.001 (0) +H(0) 8.306e-040 + H2 4.153e-040 4.160e-040 -39.382 -39.381 0.001 (0) +O(0) 4.810e-014 + O2 2.396e-014 2.400e-014 -13.621 -13.620 0.001 (0) + O[18O] 9.559e-017 9.575e-017 -16.020 -16.019 0.001 (0) +[13C](-4) 0.000e+000 + [13C]H4 0.000e+000 0.000e+000 -125.489 -125.489 0.001 (0) +[13C](4) 6.511e-005 + H[13C]O3- 5.252e-005 4.805e-005 -4.280 -4.318 -0.039 (0) + [13C]O2 1.102e-005 1.104e-005 -4.958 -4.957 0.001 (0) + CaH[13C]O3+ 1.109e-006 1.017e-006 -5.955 -5.993 -0.037 (0) + H[13C]O2[18O]- 1.048e-007 9.587e-008 -6.980 -7.018 -0.039 (0) + H[13C][18O]O2- 1.048e-007 9.587e-008 -6.980 -7.018 -0.039 (0) + H[13C]O[18O]O- 1.048e-007 9.587e-008 -6.980 -7.018 -0.039 (0) + Ca[13C]O3 6.088e-008 6.099e-008 -7.215 -7.215 0.001 (0) + [13C]O[18O] 4.584e-008 4.591e-008 -7.339 -7.338 0.001 (0) + [13C]O3-2 3.123e-008 2.188e-008 -7.505 -7.660 -0.155 (0) + CaH[13C]O[18O]O+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) + CaH[13C][18O]O2+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) + CaH[13C]O2[18O]+ 2.213e-009 2.030e-009 -8.655 -8.693 -0.037 (0) + Ca[13C]O2[18O] 3.644e-010 3.650e-010 -9.438 -9.438 0.001 (0) + H[13C][18O]O[18O]- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) + H[13C][18O]2O- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) + H[13C]O[18O]2- 2.091e-010 1.913e-010 -9.680 -9.718 -0.039 (0) + [13C]O2[18O]-2 1.869e-010 1.310e-010 -9.728 -9.883 -0.155 (0) +[14C](-4) 0.000e+000 + [14C]H4 0.000e+000 0.000e+000 -136.658 -136.657 0.001 (0) +[14C](4) 4.447e-016 + H[14C]O3- 3.592e-016 3.286e-016 -15.445 -15.483 -0.039 (0) + [14C]O2 7.475e-017 7.487e-017 -16.126 -16.126 0.001 (0) + CaH[14C]O3+ 7.585e-018 6.958e-018 -17.120 -17.157 -0.037 (0) + H[14C][18O]O2- 7.167e-019 6.557e-019 -18.145 -18.183 -0.039 (0) + H[14C]O[18O]O- 7.167e-019 6.557e-019 -18.145 -18.183 -0.039 (0) + H[14C]O2[18O]- 7.167e-019 6.557e-019 -18.145 -18.183 -0.039 (0) + Ca[14C]O3 4.158e-019 4.165e-019 -18.381 -18.380 0.001 (0) + [14C]O[18O] 3.108e-019 3.113e-019 -18.507 -18.507 0.001 (0) + [14C]O3-2 2.133e-019 1.494e-019 -18.671 -18.826 -0.155 (0) + CaH[14C]O2[18O]+ 1.513e-020 1.388e-020 -19.820 -19.858 -0.037 (0) + CaH[14C][18O]O2+ 1.513e-020 1.388e-020 -19.820 -19.858 -0.037 (0) + CaH[14C]O[18O]O+ 1.513e-020 1.388e-020 -19.820 -19.858 -0.037 (0) + Ca[14C]O2[18O] 2.489e-021 2.493e-021 -20.604 -20.603 0.001 (0) + H[14C][18O]O[18O]- 1.430e-021 1.308e-021 -20.845 -20.883 -0.039 (0) + H[14C]O[18O]2- 1.430e-021 1.308e-021 -20.845 -20.883 -0.039 (0) + H[14C][18O]2O- 1.430e-021 1.308e-021 -20.845 -20.883 -0.039 (0) + [14C]O2[18O]-2 1.277e-021 8.945e-022 -20.894 -21.048 -0.155 (0) +[18O](-2) 1.109e-001 + H2[18O] 1.108e-001 1.991e-003 -0.955 -2.701 -1.746 (0) + HCO2[18O]- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HC[18O]O2- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + HCO[18O]O- 9.384e-006 8.586e-006 -5.028 -5.066 -0.039 (0) + CO[18O] 4.141e-006 4.148e-006 -5.383 -5.382 0.001 (0) + CaHCO2[18O]+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHCO[18O]O+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) + CaHC[18O]O2+ 1.982e-007 1.818e-007 -6.703 -6.740 -0.037 (0) +[18O](0) 9.578e-017 + O[18O] 9.559e-017 9.575e-017 -16.020 -16.019 0.001 (0) + [18O]2 9.536e-020 9.552e-020 -19.021 -19.020 0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 + [13C]H4(g) -122.63 -125.49 -2.86 [13C]H4 + [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 + [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] + [14C][18O]2(g) -20.02 -21.53 -1.50 [14C][18O]2 + [14C]H4(g) -133.80 -136.66 -2.86 [14C]H4 + [14C]O2(g) -14.66 -16.13 -1.47 [14C]O2 + [14C]O[18O](g) -17.04 -18.83 -1.79 [14C]O[18O] + [18O]2(g) -16.73 -19.02 -2.29 [18O]2 + C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 + Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 + Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] + Ca[13C]O3(s) -1.96 6.24 8.20 Ca[13C]O3 + Ca[13C]O[18O]2(s) -6.86 0.84 7.69 Ca[13C]O[18O]2 + Ca[14C][18O]3(s) -21.19 -13.03 8.15 Ca[14C][18O]3 + Ca[14C]O2[18O](s) -15.33 -7.63 7.70 Ca[14C]O2[18O] + Ca[14C]O3(s) -13.12 -4.93 8.19 Ca[14C]O3 + Ca[14C]O[18O]2(s) -18.02 -10.33 7.69 Ca[14C]O[18O]2 + CaC[18O]3(s) -8.07 0.09 8.16 CaC[18O]3 + CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] + CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -120.67 -123.53 -2.86 CH4 + CO2(g) -1.53 -3.00 -1.47 CO2 + CO[18O](g) -3.91 -5.70 -1.79 CO[18O] + H2(g) -36.23 -39.38 -3.15 H2 + H2[18O](g) -4.21 -2.70 1.51 H2[18O] + H2O(g) -1.51 -0.00 1.51 H2O + O2(g) -10.73 -13.62 -2.89 O2 + O[18O](g) -13.43 -16.32 -2.89 O[18O] + + +------------------ +End of simulation. +------------------ + +-------------------------------------- +Reading input data for simulation 114. +-------------------------------------- + +-------------------------------- +End of Run after 23.307 Seconds. +-------------------------------- + diff --git a/phreeqc3-examples/examples_pc/ex21.out b/phreeqc3-examples/examples_pc/ex21.out new file mode 100644 index 00000000..0ae2809f --- /dev/null +++ b/phreeqc3-examples/examples_pc/ex21.out @@ -0,0 +1,974 @@ + Input file: ..\examples\ex21 + Output file: ex21.out +Database file: ..\database\phreeqc.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Diffusion through Opalinus Clay in a radial diffusion cell, + Appelo and others, 2010, GCA, v. 74, p. 1201-1219. + SOLUTION_MASTER_SPECIES + Hto Hto 0.0 20 20 + Na_tr Na_tr+ 0.0 22 22 + Cl_tr Cl_tr- 0.0 36 36 + Cs Cs+ 0.0 132.905 132.905 + SOLUTION_SPECIES + Hto = Hto + log_k 0 + gamma 1e6 0 + dw 2.236e-9 + Na_tr+ = Na_tr+ + log_k 0 + gamma 4.0 0.075 + dw 1.33e-9 + erm_ddl 1.23 + Cl_tr- = Cl_tr- + log_k 0 + gamma 3.5 0.015 + dw 1.31e-9 # dw = dw(water) / 1.55 = 2.03e-9 / 1.55 + Cs+ = Cs+ + log_k 0 + gamma 3.5 0.015 + dw 2.07e-9 + erm_ddl 1.23 + SURFACE_MASTER_SPECIES + Su_fes Su_fes- # Frayed Edge Sites + Su_ii Su_ii- # Type II sites of intermediate strength + Su_ Su_- # Double layer, planar sites are modeled with EXCHANGE + SURFACE_SPECIES + Su_fes- = Su_fes- + log_k 0 + Na+ + Su_fes- = NaSu_fes + log_k 10 + Na_tr+ + Su_fes- = Na_trSu_fes + log_k 10 + K+ + Su_fes- = KSu_fes + log_k 12.4 + Cs+ + Su_fes- = CsSu_fes + log_k 17.14 + Su_ii- = Su_ii- + log_k 0 + Na+ + Su_ii- = NaSu_ii + log_k 10 + Na_tr+ + Su_ii- = Na_trSu_ii + log_k 10 + K+ + Su_ii- = KSu_ii + log_k 12.1 + Cs+ + Su_ii- = CsSu_ii + log_k 14.6 + Su_- = Su_- + log_k 0 + EXCHANGE_SPECIES + Na_tr+ + X- = Na_trX + log_k 0.0 + gamma 4.0 0.075 + Cs+ + X- = CsX + log_k 2.04 + gamma 3.5 0.015 + SOLUTION 0-2 column with only cell 1, two boundary solutions 0 and 2. + Na 1 + Cl 1 + END +----- +TITLE +----- + + Diffusion through Opalinus Clay in a radial diffusion cell, + Appelo and others, 2010, GCA, v. 74, p. 1201-1219. + +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 0. column with only cell 1, two boundary solutions 0 and 2. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.000e-003 1.000e-003 + Na 1.000e-003 1.000e-003 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (uS/cm, 25 oC) = 123 + Density (g/cm3) = 0.99708 + Volume (L) = 1.00298 + Activity of water = 1.000 + Ionic strength = 1.000e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.451e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -1.451e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 3 + Total H = 1.110124e+002 + Total O = 5.550622e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.049e-007 1.012e-007 -6.979 -6.995 -0.016 -4.11 + H+ 1.035e-007 1.000e-007 -6.985 -7.000 -0.015 0.00 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 +Cl 1.000e-003 + Cl- 1.000e-003 9.649e-004 -3.000 -3.016 -0.016 18.07 +H(0) 1.416e-025 + H2 7.078e-026 7.079e-026 -25.150 -25.150 0.000 28.61 +Na 1.000e-003 + Na+ 1.000e-003 9.652e-004 -3.000 -3.015 -0.015 -1.39 + NaOH 9.767e-021 9.769e-021 -20.010 -20.010 0.000 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -42.080 -42.080 0.000 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + H2(g) -22.05 -25.15 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + Halite -7.60 -6.03 1.57 NaCl + O2(g) -39.19 -42.08 -2.89 O2 + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + + KNOBS + diagonal_scale true # -tolerance 1e-20 # because of low concentrations + SOLUTION 3 tracer solution + pH 7.6 + pe 14 O2(g) -1.0 + temp 23 + Na 240 + K 1.61 + Mg 16.9 + Ca 25.8 + Sr 0.505 + Cl 300 + S(6) 14.1 + Fe(2) 0.0 + Alkalinity 0.476 + Hto 1.14e-6 + water 0.2 + SELECTED_OUTPUT + file radial + reset false + USER_PUNCH + 1 nl$ = EOL$ # newline + 2 x$ = CHR$(35) # cross '#' + 3 sc$ = CHR$(59) # semicolon ';' + 4 pi = 2 * ARCTAN(1e10) # 3.14159... + 10 height = 0.052 # length of the clay cylinder / m + 20 r_int = 6.58e-3 # inner radius of clay cylinder / m + 30 r_ext = 25.4e-3 # outer radius + 40 thickn_filter1 = 1.8e-3 # tracer-in filter thickness / m + 50 thickn_filter2 = 1.6e-3 # tracer-out filter thickness / m + 60 por_filter1 = 0.418 # porosity + 70 por_filter2 = 0.367 + 80 G_filter1 = 4.18 # geometrical factor. (for filters, G = por / 10) + 90 G_filter2 = 3.67 + 100 V_end = 0.2 # volume of the tracer-out solution / L + 110 thickn_clay = r_ext - r_int # clay thickness / m + 120 por_clay = 0.159 + 130 rho_b_eps = 2.7 * (1 - por_clay) / por_clay # clay bulk density / porosity / (kg/L) + 140 CEC = 0.12 * rho_b_eps # CEC / (eq/L porewater) + 150 A_por = 37e3 * rho_b_eps # pore surface area / (m2/L porewater) + 160 DIM tracer$(4), exp_time(4), scale_y1$(4), scale_y2$(4), profile_y1$(4), profile_y2$(4) + 170 DATA 'Hto', 'Cl_tr', 'Na_tr', 'Cs' + 180 READ tracer$(1), tracer$(2), tracer$(3), tracer$(4) + 200 DATA 86400 * 20, 86400 * 40, 86400 * 45, 86400 * 1000 + 210 READ exp_time(1), exp_time(2), exp_time(3), exp_time(4) + 230 DATA '1', '1', '1', '1' + 240 READ scale_y1$(1), scale_y1$(2), scale_y1$(3), scale_y1$(4) + 260 DATA '1', '1', '1', '1' + 270 READ scale_y2$(1), scale_y2$(2), scale_y2$(3), scale_y2$(4) + 280 DATA '0 1.2e-9', '0 2.5e-5', '0 2e-10', '0 auto' + 290 READ profile_y1$(1), profile_y1$(2), profile_y1$(3), profile_y1$(4) + 300 DATA '0 1.2e-9', '0 2.5e-5', '0 6e-10', '0 auto' + 310 READ profile_y2$(1), profile_y2$(2), profile_y2$(3), profile_y2$(4) + 350 Dw = 2.5e-9 # default tracer diffusion coefficient / (m2/s) + 360 nfilt1 = 1 # number of cells in filter 1 + 370 nfilt2 = 1 # number of cells in filter 2 + 380 nclay = 11 # number of clay cells + 390 f_free = 0.117 # fraction of free pore water (0.01 - 1) + 400 f_DL_charge = 0.45 # fraction of CEC charge in electrical double layer + 410 tort_n = -0.99 # exponent in Archie's law, -1.045 without filters + 420 G_clay = por_clay^tort_n # geometrical factor + 430 interlayer_D$ = 'false' # 'true' or 'false' for interlayer diffusion + 440 G_IL = 700 # geometrical factor for clay interlayers + 450 punch_time = 60 * 60 * 6 # punch time / seconds + 460 profile$ = 'true' # 'true' or 'false' for c/x profile visualization + 470 IF nfilt1 = 0 THEN thickn_filter1 = 0 + 480 IF nfilt2 = 0 THEN thickn_filter2 = 0 + 490 IF tot("Hto") > 1e-10 THEN tracer = 1 ELSE IF tot("Cl_tr") > 1e-10 THEN tracer = 2 ELSE tracer = 3 + 520 sol$ = nl$ + ' pH 7.6' + sc$ +' pe 14 O2(g) -1.0' + sc$ +' temp 23' + 530 sol$ = sol$ + nl$ + ' Na 240' + sc$ +' K 1.61' + sc$ +' Mg 16.9' + sc$ +' Ca 25.8' + sc$ +' Sr 0.505' + 540 sol$ = sol$ + nl$ + ' Cl 300' + sc$ +' S(6) 14.1' + sc$ +' Fe(2) 0.0' + sc$ +' Alkalinity 0.476' + 550 tracer_phases$ = nl$ + 'PHASES ' + 560 tracer_phases$ = tracer_phases$ + nl$ + ' A_Hto' + nl$ + ' Hto = Hto' + sc$ +' log_k -15' + 570 tracer_phases$ = tracer_phases$ + nl$ + ' A_Na_tr' + nl$ + ' Na_trCl = Na_tr+ + Cl-' + sc$ + ' log_k -14' + 580 tracer_phases$ = tracer_phases$ + nl$ + ' A_Cl_tr' + nl$ + ' NaCl_tr = Na+ + Cl_tr-' + sc$ +' log_k -14' + 590 tracer_phases$ = tracer_phases$ + nl$ + ' A_Cs' + nl$ + ' CsCl = Cs+ + Cl-' + sc$ + ' log_k -13' + 600 DIM tracer_equi$(4) + 610 FOR i = 1 TO 4 + 620 tracer_equi$(i) = nl$ + 'A_' + tracer$(i) + ' 0 0' + 630 NEXT i + 650 punch nl$ + 'PRINT ' + sc$ + ' -reset false' + sc$ + ' -echo_input true' + sc$ + ' -user_print true' + 660 IF nfilt1 = 0 THEN GOTO 800 + 670 punch nl$ + x$ + ' filter cells at tracer-in side...' + 680 r1 = r_int - thickn_filter1 + 690 xf1 = thickn_filter1 / nfilt1 + 700 FOR i = 1 TO nfilt1 + 710 num$ = TRIM(STR$(i + 3)) + sc$ + 720 V_water = 1e3 * height * por_filter1 * pi * (SQR(r1 + xf1) - SQR(r1)) + 730 punch nl$ + 'SOLUTION ' + num$ + ' -water ' + STR$(V_water) + 740 punch sol$ + nl$ + 750 r1 = r1 + xf1 + 760 NEXT i + 800 punch nl$ + nl$ + x$ + ' cells in Opalinus Clay...' + 810 r1 = r_int + 820 x = thickn_clay / nclay + 830 FOR i = 1 TO nclay + 840 num$ = TRIM(STR$(i + 3 + nfilt1)) + sc$ + 850 V_water = 1e3 * height * por_clay * pi * (SQR(r1 + x) - SQR(r1)) + 860 punch nl$ + 'SOLUTION ' + num$ + ' -water ' + STR$(V_water * f_free) + 870 punch sol$ + 880 IF f_free = 1 and tracer = 1 THEN GOTO 960 + 890 punch nl$ + 'SURFACE ' + num$ + ' -equil ' + num$ + 900 punch nl$ + ' Su_ ' + TRIM(STR$(f_DL_charge * CEC * V_water)) + STR$(A_por) + ' ' + STR$(V_water) + 910 punch nl$ + ' Su_ii ' + TRIM(STR$(7.88e-4 * rho_b_eps * V_water)) + 920 punch nl$ + ' Su_fes ' + TRIM(STR$(7.4e-5 * rho_b_eps * V_water)) + 930 IF f_free < 1 THEN punch nl$ + ' -Donnan ' + TRIM(STR$((1 - f_free) * 1e-3 / A_por)) + 940 punch nl$ + 'EXCHANGE ' + num$ + ' -equil ' + num$ + 950 punch nl$ + ' X ' + TRIM(STR$((1 - f_DL_charge) * CEC * V_water)) + nl$ + 960 r1 = r1 + x + 970 NEXT i + 1000 IF nfilt2 = 0 THEN GOTO 1200 + 1010 punch nl$ + nl$ + x$ + ' tracer-out filter cells...' + 1020 r1 = r_ext + 1030 xf2 = thickn_filter2 / nfilt2 + 1040 FOR i = 1 TO nfilt2 + 1050 num$ = TRIM(STR$(i + 3 + nfilt1 + nclay)) + sc$ + 1060 V_water = 1e3 * height * por_filter2 * pi * (SQR(r1 + xf2) - SQR(r1)) + 1070 punch nl$ + 'SOLUTION ' + num$ + ' -water ' + STR$(V_water) + 1080 punch sol$ + nl$ + 1090 r1 = r1 + xf2 + 1100 NEXT i + 1200 punch nl$ + x$ + ' outside solution...' + 1210 num$ = TRIM(STR$(4 + nfilt1 + nclay + nfilt2)) + sc$ + 1220 punch nl$ + 'SOLUTION ' + num$ + ' -water ' + STR$(V_end) + 1230 punch sol$ + 1240 punch nl$ + 'END' + 1300 punch nl$ + tracer_phases$ + 1310 punch nl$ + 'EQUILIBRIUM_PHASES ' + num$ + tracer_equi$(tracer) + 1312 If tracer = 3 THEN punch nl$ + tracer_equi$(tracer + 1) + 1320 punch nl$ + 'END' + 1400 IF nfilt1 > 0 THEN gf1 = por_filter1 / G_filter1 + 1410 IF nfilt2 > 0 THEN gf2 = por_filter2 / G_filter2 + 1420 g = por_clay / G_clay + 1500 IF nfilt1 = 0 THEN GOTO 1530 + 1510 r1 = r_int - thickn_filter1 + 1520 ff = (SQR(r1 + xf1) - SQR(r1)) * xf1 * G_filter1 / (r1 * 2) / 2 + 1530 ff1 = (SQR(r_int + x) - SQR(r_int)) * x * G_clay / (r_int * 2) / 2 + 1540 IF nfilt1 = 0 THEN ff = ff1 ELSE IF ff1 * 2 < ff THEN ff = ff1 * 2 + 1550 IF nfilt1 > 0 THEN ff1 = (SQR(r_int + x) - SQR(r_int)) * (xf1 / gf1 + x / g) / (2 * r_int * 2) + 1560 IF nfilt1 > 0 AND ff1 < ff THEN ff = ff1 + 1570 IF nfilt2 > 0 THEN ff1 = (SQR(r_ext + xf2) - SQR(r_ext)) * xf2 * G_filter2 / (r_ext * 2) + 1580 IF nfilt2 > 0 AND ff1 < ff THEN ff = ff1 + 1590 dt_max = 0.5 * ff / Dw + 1610 IF punch_time < dt_max THEN dt = punch_time ELSE dt = dt_max + 1620 punch_fr = 1 + 1630 IF dt < punch_time THEN punch_fr = ceil(punch_time / dt) + 1640 dt = punch_time / punch_fr + 1650 shifts = ceil(exp_time(tracer) / dt) + 1700 punch nl$ + nl$ + x$ + ' mixing factors...' + 1710 r1 = r_int + 1720 IF nfilt1 > 0 THEN r1 = r_int - thickn_filter1 + 1730 A = height * 2 * pi + 1740 FOR i = 0 TO nfilt1 + nclay + nfilt2 + 1750 IF i = 0 OR i = nfilt1 + nclay + nfilt2 THEN fbc = 2 ELSE fbc = 1 + 1760 IF i > nfilt1 OR nfilt1 = 0 THEN GOTO 1810 + 1770 IF i < nfilt1 THEN mixf = Dw * fbc / (xf1 / gf1) * dt * A * r1 / 1e-3 + 1780 IF i = nfilt1 THEN mixf = 2 * Dw / (xf1 / gf1 + x / g) * dt * A * r1 / 1e-3 + 1790 IF i < nfilt1 THEN r1 = r1 + xf1 ELSE r1 = r1 + x + 1800 GOTO 1880 + 1810 IF i > nfilt1 + nclay THEN GOTO 1860 + 1820 mixf = Dw * fbc / (x / g) * dt * A * r1 / 1e-3 + 1830 IF i = nfilt1 + nclay AND nfilt2 > 0 THEN mixf = 2 * Dw / (xf2 / gf2 + x / g) * dt * A * r1 / 1e-3 + 1840 IF i < nfilt1 + nclay THEN r1 = r1 + x ELSE r1 = r1 + xf2 + 1850 GOTO 1880 + 1860 mixf = Dw * fbc / (xf2 / gf2) * dt * A * r1 / 1e-3 + 1870 r1 = r1 + xf2 + 1880 punch nl$ + 'MIX ' + TRIM(STR$(i + 3)) + sc$ + STR$(i + 4) + STR$(mixf) + 1890 NEXT i + 1900 punch nl$ + 'END' + 2000 punch nl$ + 'TRANSPORT' + 2010 stag = 2 + nfilt1 + nclay + nfilt2 + 2020 punch nl$ + ' -warnings true' + 2030 punch nl$ + ' -shifts ' + TRIM(STR$(shifts)) + 2040 punch nl$ + ' -flow diff' + sc$ + ' -cells 1' + sc$ + ' -bcon 1 2' + sc$ + ' -stag ' + TRIM(STR$(stag)) + 2050 punch nl$ + ' -time ' + STR$(dt) + 2060 punch nl$ + ' -multi_D true ' + STR$(Dw) + STR$(por_clay) + ' 0.0 ' + TRIM(STR$(-tort_n)) + 2070 punch nl$ + ' -interlayer_D ' + interlayer_D$ + ' 0.001 0.0 ' + TRIM(STR$(G_IL)) + 2080 punch nl$ + ' -punch_fr ' + TRIM(STR$(punch_fr)) + sc$ + ' -punch_c ' + TRIM(STR$(2 + stag)) + 2180 FOR i = 0 to 1 + 2190 punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer + i)) + ' Example 21' + nl$ + 2200 punch nl$ + ' -chart_title " ' + tracer$(tracer + i) + ' Diffusion to Outer Cell"' + 2210 punch nl$ + ' -plot_tsv_file ex21_' + tracer$(tracer + i) + '_rad.tsv' + 2220 punch nl$ + ' -axis_scale x_axis 0 ' + TRIM(STR$(exp_time(tracer + i) / (3600 * 24))) + 2230 punch nl$ + ' -axis_titles "Time, in days" "Flux, in moles per square meter per second" "Accumulated mass, in moles"' + 2240 punch nl$ + ' -plot_concentration_vs time' + 2250 punch nl$ + ' 10 days = total_time / (3600 * 24)' + 2260 punch nl$ + ' 20 a = equi("A_' + tracer$(tracer + i) + '")' + 2270 punch nl$ + ' 30 IF get(1) = 0 AND total_time > 0 THEN put(total_time, 1)' + 2280 punch nl$ + ' 40 dt = get(1)' + 2290 A = 2 * pi * r_ext * height + 2300 i$ = TRIM(STR$(2 + i)) + 2310 punch nl$ + ' 50 plot_xy days - dt / (2 * 3600 * 24), (a - get(' + i$ + ')) / dt /' + STR$(A) + ', color = Green, symbol = None' + 2320 punch nl$ + ' 60 put(a, ' + i$ + ')' + 2330 punch nl$ + ' 70 plot_xy days, equi("A_' + tracer$(tracer + i) + '"), y_axis = 2, color = Red, symbol = None' + 2340 IF tracer < 3 THEN GOTO 2360 + 2350 NEXT i + 2360 punch nl$ + 'END' + 2400 IF profile$ = 'true' THEN GOSUB 3000 + 2410 IF tracer < 3 THEN END # finished for Hto and Cl + 2420 IF profile$ = 'false' THEN punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer)) + sc$ + ' -detach' ELSE punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer + 4)) + sc$ + ' -detach' + 2440 tracer = tracer + 1 + 2450 punch nl$ + 'TRANSPORT' + 2460 shifts = ceil((exp_time(tracer) - exp_time(tracer - 1))/ dt) + 2480 punch nl$ + ' -shifts ' + TRIM(STR$(shifts)) + 2490 punch nl$ + ' -punch_fr ' + TRIM(STR$(punch_fr)) + sc$ + ' -punch_c ' + TRIM(STR$(2 + stag)) + 2500 punch nl$ + 'END' + 2510 IF profile$ = 'true' THEN GOSUB 3000 + 2520 END # finished... + 3000 punch nl$ + 'TRANSPORT' + 3010 punch nl$ + ' -shifts 0' + 3020 punch nl$ + ' -punch_fr 2' + sc$ + ' -punch_c 3-' + TRIM(STR$(2 + stag)) + 3030 punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer)) + sc$ + ' -detach' + 3040 punch nl$ + 'USER_GRAPH ' + TRIM(STR$(tracer + 4)) + ' Example 21' + nl$ + 3050 punch nl$ + ' -chart_title "' + tracer$(tracer) + ' Concentration Profile: Filter1 | Clay | Filter2"' + 3060 REM punch nl$ + ' -plot_tsv_file + tracer$(tracer) + '_prof.tsv' + 3070 punch nl$ + ' -axis_scale x_axis 0 ' + TRIM(STR$((thickn_filter1 + thickn_clay + thickn_filter2) * 1e3)) + 3080 punch nl$ + ' -axis_scale y_axis ' + profile_y1$(tracer) + 3090 punch nl$ + ' -axis_scale sy_axis ' + profile_y2$(tracer) + 3100 punch nl$ + ' -axis_titles ' + '"Distance, in millimeters" "Free pore-water molality" "Total molality"' + 3110 punch nl$ + ' -headings ' + tracer$(tracer) + '_free ' + tracer$(tracer) + '_tot' + 3120 punch nl$ + ' -plot_concentration_vs x' + 3130 punch nl$ + ' -initial_solutions true' + 3140 punch nl$ + ' 10 IF cell_no = 3 THEN xval = 0 ELSE xval = get(14)' + 3150 punch nl$ + ' 20 IF (' + TRIM(STR$(nfilt1)) + ' = 0 OR cell_no > ' + TRIM(STR$(nfilt1 + 3)) + ') THEN GOTO 60' + 3160 punch nl$ + ' 30 IF (cell_no = 4) THEN xval = xval + 0.5 * ' + TRIM(STR$(xf1)) + 3170 punch nl$ + ' 40 IF (cell_no > 4 AND cell_no < ' + TRIM(STR$(nfilt1 + 4)) + ') THEN xval = xval + ' + TRIM(STR$(xf1)) + 3180 punch nl$ + ' 50 GOTO 200' + 3190 punch nl$ + ' 60 IF (cell_no = ' + TRIM(STR$(4 + nfilt1)) + ') THEN xval = xval + 0.5 * ' + TRIM(STR$(xf1)) + ' + 0.5 * ' + TRIM(STR$(x)) + 3200 punch nl$ + ' 70 IF (cell_no > ' + TRIM(STR$(4 + nfilt1)) + ' AND cell_no < ' + TRIM(STR$(4 + nfilt1 + nclay)) + ') THEN xval = xval + ' + TRIM(STR$(x)) + ' ELSE GOTO 90' + 3210 punch nl$ + ' 80 GOTO 200' + 3220 punch nl$ + ' 90 IF (cell_no = ' + TRIM(STR$(4 + nfilt1 + nclay)) + ') THEN xval = xval + 0.5 * ' + TRIM(STR$(x)) + ' + 0.5 * ' + TRIM(STR$(xf2)) + 3230 punch nl$ + ' 100 IF (cell_no > ' + TRIM(STR$(4 + nfilt1 + nclay)) + ' AND cell_no <= ' + TRIM(STR$(3 + nfilt1 + nclay + nfilt2)) + ') THEN xval = xval + ' + TRIM(STR$(xf2)) + 3240 punch nl$ + ' 110 IF (cell_no = ' + TRIM(STR$(4 + nfilt1 + nclay + nfilt2)) + ') THEN xval = xval + 0.5 * ' + TRIM(STR$(xf2)) + 3250 punch nl$ + ' 200 y1 = TOT("' + tracer$(tracer) + '")' + 3260 punch nl$ + ' 210 plot_xy xval * 1e3, y1, color = Blue, symbol = Plus' + 3270 punch nl$ + ' 220 IF cell_no = 3 THEN put(y1, 15)' + 3280 punch nl$ + ' 230 IF (cell_no < ' + TRIM(STR$(4 + nfilt1)) + ' OR cell_no > ' + TRIM(STR$(3 + nfilt1 + nclay)) + ') THEN GOTO 400' + 3290 punch nl$ + ' 240 y2 = SYS("' + tracer$(tracer) + '") / (tot("water") + edl("water"))' + 3310 punch nl$ + ' 250 REM y2 = y2 / ' + TRIM(STR$(rho_b_eps)) + x$ + ' conc / kg solid' + 3320 punch nl$ + ' 260 plot_xy xval * 1e3, y2, symbol = Circle, y_axis = 2' + 3330 punch nl$ + ' 270 IF (cell_no > ' + TRIM(STR$(5 + nfilt1)) + ') THEN GOTO 400' + 3340 punch nl$ + ' 280 IF ' + TRIM(STR$(nfilt1)) + ' THEN plot_xy ' + TRIM(STR$(thickn_filter1 * 1e3)) + ', get(15), color = Black, symbol = None' + 3350 punch nl$ + ' 290 IF ' + TRIM(STR$(nfilt2)) + ' THEN plot_xy ' + TRIM(STR$((thickn_filter1 + thickn_clay) * 1e3)) + ', get(15), color = Black, symbol = None' + 3360 punch nl$ + ' 300 put(0, 15)' + 3370 punch nl$ + ' 400 put(xval, 14)' + 3380 punch nl$ + 'END' + 3390 RETURN + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 3. tracer solution + +WARNING: USER_PUNCH: Headings count doesn't match number of calls to PUNCH. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Alkalinity 4.760e-004 9.520e-005 + Ca 2.580e-002 5.160e-003 + Cl 3.000e-001 6.000e-002 + Hto 1.140e-009 2.280e-010 + K 1.610e-003 3.220e-004 + Mg 1.690e-002 3.380e-003 + Na 2.400e-001 4.800e-002 + S(6) 1.410e-002 2.820e-003 + Sr 5.050e-004 1.010e-004 + +----------------------------Description of solution---------------------------- + + pH = 7.600 + pe = 13.120 Equilibrium with O2(g) + Specific Conductance (uS/cm, 23 oC) = 29877 + Density (g/cm3) = 1.01169 + Volume (L) = 0.20165 + Activity of water = 0.990 + Ionic strength = 3.657e-001 + Mass of water (kg) = 2.000e-001 + Total carbon (mol/kg) = 4.793e-004 + Total CO2 (mol/kg) = 4.793e-004 + Temperature (deg C) = 23.00 + Electrical balance (eq) = -1.312e-004 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.10 + Iterations = 6 + Total H = 2.220258e+001 + Total O = 1.111286e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 5.192e-007 3.419e-007 -6.285 -6.466 -0.181 -3.26 + H+ 3.238e-008 2.512e-008 -7.490 -7.600 -0.110 0.00 + H2O 5.551e+001 9.899e-001 1.744 -0.004 0.000 18.06 +C(4) 4.793e-004 + HCO3- 3.229e-004 2.295e-004 -3.491 -3.639 -0.148 26.37 + NaHCO3 9.167e-005 9.972e-005 -4.038 -4.001 0.037 19.41 + CaHCO3+ 2.585e-005 1.871e-005 -4.588 -4.728 -0.140 9.84 + MgHCO3+ 1.824e-005 1.230e-005 -4.739 -4.910 -0.171 5.70 + CO2 1.235e-005 1.343e-005 -4.908 -4.872 0.037 30.80 + CaCO3 4.029e-006 4.383e-006 -5.395 -5.358 0.037 -14.61 + MgCO3 1.615e-006 1.757e-006 -5.792 -5.755 0.037 -17.09 + CO3-2 1.612e-006 4.110e-007 -5.793 -6.386 -0.593 -1.89 + SrHCO3+ 5.910e-007 4.200e-007 -6.228 -6.377 -0.148 (0) + NaCO3- 4.415e-007 3.137e-007 -6.355 -6.503 -0.148 0.60 + SrCO3 2.913e-008 3.169e-008 -7.536 -7.499 0.037 -14.14 +Ca 2.580e-002 + Ca+2 2.378e-002 6.598e-003 -1.624 -2.181 -0.557 -17.02 + CaSO4 1.991e-003 2.166e-003 -2.701 -2.664 0.037 7.42 + CaHCO3+ 2.585e-005 1.871e-005 -4.588 -4.728 -0.140 9.84 + CaCO3 4.029e-006 4.383e-006 -5.395 -5.358 0.037 -14.61 + CaOH+ 5.899e-008 4.315e-008 -7.229 -7.365 -0.136 (0) + CaHSO4+ 4.754e-010 3.477e-010 -9.323 -9.459 -0.136 (0) +Cl 3.000e-001 + Cl- 3.000e-001 2.017e-001 -0.523 -0.695 -0.172 18.53 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.617 -44.580 0.037 28.61 +Hto 1.140e-009 + Hto 1.140e-009 1.140e-009 -8.943 -8.943 0.000 (0) +K 1.610e-003 + K+ 1.591e-003 1.061e-003 -2.798 -2.974 -0.176 9.40 + KSO4- 1.899e-005 1.349e-005 -4.722 -4.870 -0.148 (0) +Mg 1.690e-002 + Mg+2 1.511e-002 4.618e-003 -1.821 -2.336 -0.515 -20.64 + MgSO4 1.771e-003 1.927e-003 -2.752 -2.715 0.037 5.76 + MgHCO3+ 1.824e-005 1.230e-005 -4.739 -4.910 -0.171 5.70 + MgCO3 1.615e-006 1.757e-006 -5.792 -5.755 0.037 -17.09 + MgOH+ 7.505e-007 5.510e-007 -6.125 -6.259 -0.134 (0) +Na 2.400e-001 + Na+ 2.377e-001 1.722e-001 -0.624 -0.764 -0.140 -0.90 + NaSO4- 2.248e-003 1.597e-003 -2.648 -2.797 -0.148 21.10 + NaHCO3 9.167e-005 9.972e-005 -4.038 -4.001 0.037 19.41 + NaCO3- 4.415e-007 3.137e-007 -6.355 -6.503 -0.148 0.60 + NaOH 5.413e-018 5.889e-018 -17.267 -17.230 0.037 (0) +O(0) 2.437e-004 + O2 1.218e-004 1.325e-004 -3.914 -3.878 0.037 30.24 +S(6) 1.410e-002 + SO4-2 8.029e-003 1.874e-003 -2.095 -2.727 -0.632 15.89 + NaSO4- 2.248e-003 1.597e-003 -2.648 -2.797 -0.148 21.10 + CaSO4 1.991e-003 2.166e-003 -2.701 -2.664 0.037 7.42 + MgSO4 1.771e-003 1.927e-003 -2.752 -2.715 0.037 5.76 + SrSO4 4.204e-005 4.573e-005 -4.376 -4.340 0.037 24.16 + KSO4- 1.899e-005 1.349e-005 -4.722 -4.870 -0.148 (0) + HSO4- 5.993e-009 4.384e-009 -8.222 -8.358 -0.136 40.64 + CaHSO4+ 4.754e-010 3.477e-010 -9.323 -9.459 -0.136 (0) +Sr 5.050e-004 + Sr+2 4.623e-004 1.281e-004 -3.335 -3.892 -0.557 -16.73 + SrSO4 4.204e-005 4.573e-005 -4.376 -4.340 0.037 24.16 + SrHCO3+ 5.910e-007 4.200e-007 -6.228 -6.377 -0.148 (0) + SrCO3 2.913e-008 3.169e-008 -7.536 -7.499 0.037 -14.14 + SrOH+ 3.694e-010 2.590e-010 -9.432 -9.587 -0.154 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(296 K, 1 atm) + + Anhydrite -0.65 -4.91 -4.26 CaSO4 + Aragonite -0.24 -8.57 -8.32 CaCO3 + Calcite -0.10 -8.57 -8.47 CaCO3 + Celestite 0.03 -6.62 -6.65 SrSO4 + CO2(g) -3.43 -4.87 -1.44 CO2 + Dolomite -0.25 -17.29 -17.04 CaMg(CO3)2 + Gypsum -0.34 -4.92 -4.58 CaSO4:2H2O + H2(g) -41.48 -44.58 -3.10 H2 + H2O(g) -1.56 -0.00 1.55 H2O + Halite -3.03 -1.46 1.57 NaCl + O2(g) -1.00 -3.88 -2.88 O2 Pressure 0.1 atm, phi 1.000. + Strontianite -1.01 -10.28 -9.27 SrCO3 + Sylvite -4.55 -3.67 0.88 KCl + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 3. +------------------------------------ + + PRINT + selected_output false + status false + PRINT + reset false + user_print true + SOLUTION 4 + water 1.3963e-003 + pH 7.6 + pe 14 O2(g) -1.0 + temp 23 + Na 240 + K 1.61 + Mg 16.9 + Ca 25.8 + Sr 0.505 + Cl 300 + S(6) 14.1 + Fe(2) 0.0 + Alkalinity 0.476 + SOLUTION 5 + water 7.7322e-005 + pH 7.6 + pe 14 O2(g) -1.0 + temp 23 + Na 240 + K 1.61 + Mg 16.9 + Ca 25.8 + Sr 0.505 + Cl 300 + S(6) 14.1 + Fe(2) 0.0 + Alkalinity 0.476 + SURFACE 5 + equilibrate 5 + Su_ 5.0965e-004 5.2840e+005 6.6087e-004 + Su_ii 7.4371e-006 + Su_fes 6.9841e-007 + donnan 1.6711e-009 + EXCHANGE 5 + equilibrate 5 + X 6.2290e-004 + SOLUTION 6 + water 9.5113e-005 + pH 7.6 + pe 14 O2(g) -1.0 + temp 23 + Na 240 + K 1.61 + Mg 16.9 + Ca 25.8 + Sr 0.505 + Cl 300 + S(6) 14.1 + Fe(2) 0.0 + Alkalinity 0.476 + SURFACE 6 + equilibrate 6 + Su_ 6.2692e-004 5.2840e+005 8.1293e-004 + Su_ii 9.1484e-006 + Su_fes 8.5911e-007 + donnan 1.6711e-009 + EXCHANGE 6 + equilibrate 6 + X 7.6624e-004 + SOLUTION 7 + water 1.1291e-004 + pH 7.6 + pe 14 O2(g) -1.0 + temp 23 + Na 240 + K 1.61 + Mg 16.9 + Ca 25.8 + Sr 0.505 + Cl 300 + S(6) 14.1 + Fe(2) 0.0 + Alkalinity 0.476 + SURFACE 7 + equilibrate 7 + Su_ 7.4419e-004 5.2840e+005 9.6500e-004 + Su_ii 1.0860e-005 + Su_fes 1.0198e-006 + donnan 1.6711e-009 + EXCHANGE 7 + equilibrate 7 + X 9.0957e-004 + SOLUTION 8 + water 1.3070e-004 + pH 7.6 + pe 14 O2(g) -1.0 + temp 23 + Na 240 + K 1.61 + Mg 16.9 + Ca 25.8 + Sr 0.505 + Cl 300 + S(6) 14.1 + Fe(2) 0.0 + Alkalinity 0.476 + SURFACE 8 + equilibrate 8 + Su_ 8.6146e-004 5.2840e+005 1.1171e-003 + Su_ii 1.2571e-005 + Su_fes 1.1805e-006 + donnan 1.6711e-009 + EXCHANGE 8 + equilibrate 8 + X 1.0529e-003 + SOLUTION 9 + water 1.4849e-004 + pH 7.6 + pe 14 O2(g) -1.0 + temp 23 + Na 240 + K 1.61 + Mg 16.9 + Ca 25.8 + Sr 0.505 + Cl 300 + S(6) 14.1 + Fe(2) 0.0 + Alkalinity 0.476 + SURFACE 9 + equilibrate 9 + Su_ 9.7873e-004 5.2840e+005 1.2691e-003 + Su_ii 1.4282e-005 + Su_fes 1.3412e-006 + donnan 1.6711e-009 + EXCHANGE 9 + equilibrate 9 + X 1.1962e-003 + SOLUTION 10 + water 1.6628e-004 + pH 7.6 + pe 14 O2(g) -1.0 + temp 23 + Na 240 + K 1.61 + Mg 16.9 + Ca 25.8 + Sr 0.505 + Cl 300 + S(6) 14.1 + Fe(2) 0.0 + Alkalinity 0.476 + SURFACE 10 + equilibrate 10 + Su_ 1.0960e-003 5.2840e+005 1.4212e-003 + Su_ii 1.5994e-005 + Su_fes 1.5019e-006 + donnan 1.6711e-009 + EXCHANGE 10 + equilibrate 10 + X 1.3396e-003 + SOLUTION 11 + water 1.8407e-004 + pH 7.6 + pe 14 O2(g) -1.0 + temp 23 + Na 240 + K 1.61 + Mg 16.9 + Ca 25.8 + Sr 0.505 + Cl 300 + S(6) 14.1 + Fe(2) 0.0 + Alkalinity 0.476 + SURFACE 11 + equilibrate 11 + Su_ 1.2133e-003 5.2840e+005 1.5733e-003 + Su_ii 1.7705e-005 + Su_fes 1.6626e-006 + donnan 1.6711e-009 + EXCHANGE 11 + equilibrate 11 + X 1.4829e-003 + SOLUTION 12 + water 2.0186e-004 + pH 7.6 + pe 14 O2(g) -1.0 + temp 23 + Na 240 + K 1.61 + Mg 16.9 + Ca 25.8 + Sr 0.505 + Cl 300 + S(6) 14.1 + Fe(2) 0.0 + Alkalinity 0.476 + SURFACE 12 + equilibrate 12 + Su_ 1.3305e-003 5.2840e+005 1.7253e-003 + Su_ii 1.9416e-005 + Su_fes 1.8233e-006 + donnan 1.6711e-009 + EXCHANGE 12 + equilibrate 12 + X 1.6262e-003 + SOLUTION 13 + water 2.1966e-004 + pH 7.6 + pe 14 O2(g) -1.0 + temp 23 + Na 240 + K 1.61 + Mg 16.9 + Ca 25.8 + Sr 0.505 + Cl 300 + S(6) 14.1 + Fe(2) 0.0 + Alkalinity 0.476 + SURFACE 13 + equilibrate 13 + Su_ 1.4478e-003 5.2840e+005 1.8774e-003 + Su_ii 2.1127e-005 + Su_fes 1.9840e-006 + donnan 1.6711e-009 + EXCHANGE 13 + equilibrate 13 + X 1.7696e-003 + SOLUTION 14 + water 2.3745e-004 + pH 7.6 + pe 14 O2(g) -1.0 + temp 23 + Na 240 + K 1.61 + Mg 16.9 + Ca 25.8 + Sr 0.505 + Cl 300 + S(6) 14.1 + Fe(2) 0.0 + Alkalinity 0.476 + SURFACE 14 + equilibrate 14 + Su_ 1.5651e-003 5.2840e+005 2.0295e-003 + Su_ii 2.2839e-005 + Su_fes 2.1448e-006 + donnan 1.6711e-009 + EXCHANGE 14 + equilibrate 14 + X 1.9129e-003 + SOLUTION 15 + water 2.5524e-004 + pH 7.6 + pe 14 O2(g) -1.0 + temp 23 + Na 240 + K 1.61 + Mg 16.9 + Ca 25.8 + Sr 0.505 + Cl 300 + S(6) 14.1 + Fe(2) 0.0 + Alkalinity 0.476 + SURFACE 15 + equilibrate 15 + Su_ 1.6824e-003 5.2840e+005 2.1815e-003 + Su_ii 2.4550e-005 + Su_fes 2.3055e-006 + donnan 1.6711e-009 + EXCHANGE 15 + equilibrate 15 + X 2.0562e-003 + SOLUTION 16 + water 5.0266e-003 + pH 7.6 + pe 14 O2(g) -1.0 + temp 23 + Na 240 + K 1.61 + Mg 16.9 + Ca 25.8 + Sr 0.505 + Cl 300 + S(6) 14.1 + Fe(2) 0.0 + Alkalinity 0.476 + SOLUTION 17 + water 2.0000e-001 + pH 7.6 + pe 14 O2(g) -1.0 + temp 23 + Na 240 + K 1.61 + Mg 16.9 + Ca 25.8 + Sr 0.505 + Cl 300 + S(6) 14.1 + Fe(2) 0.0 + Alkalinity 0.476 + END + PHASES + A_Hto + Hto = Hto + log_k -15 + A_Na_tr + Na_trCl = Na_tr+ + Cl- + log_k -14 + A_Cl_tr + NaCl_tr = Na+ + Cl_tr- + log_k -14 + A_Cs + CsCl = Cs+ + Cl- + log_k -13 + EQUILIBRIUM_PHASES 17 + A_Hto 0 0 + END + MIX 3 + 4 6.6932e-004 + MIX 4 + 5 1.9640e-004 + MIX 5 + 6 1.5725e-004 + MIX 6 + 7 1.8971e-004 + MIX 7 + 8 2.2216e-004 + MIX 8 + 9 2.5461e-004 + MIX 9 + 10 2.8706e-004 + MIX 10 + 11 3.1951e-004 + MIX 11 + 12 3.5196e-004 + MIX 12 + 13 3.8441e-004 + MIX 13 + 14 4.1686e-004 + MIX 14 + 15 4.4931e-004 + MIX 15 + 16 7.7653e-004 + MIX 16 + 17 4.2533e-003 + END + TRANSPORT + warnings true + shifts 1120 + flow_direction diff + cells 1 + bcond 1 2 + stagnant 15 + timest 1.5429e+003 + multi_d true 2.5000e-009 1.5900e-001 0.0 9.9000e-001 + interlayer_d false 0.001 0.0 700 + punch_frequency 14 + punch_cells 17 + USER_GRAPH 1 Example 21 +WARNING: No cell-lengths were read; length = 1 m assumed. +WARNING: No dispersivities were read; disp = 0 assumed. + -chart_title " Hto Diffusion to Outer Cell" + -plot_tsv_file ex21_Hto_rad.tsv + -axis_scale x_axis 0 20 + -axis_titles "Time, in days" "Flux, in moles per square meter per second" "Accumulated mass, in moles" + -plot_concentration_vs time + 10 days = total_time / (3600 * 24) + 20 a = equi("A_Hto") + 30 IF get(1) = 0 AND total_time > 0 THEN put(total_time, 1) + 40 dt = get(1) + 50 plot_xy days - dt / (2 * 3600 * 24), (a - get(2)) / dt / 8.2988e-003, color = Green, symbol = None + 60 put(a, 2) + 70 plot_xy days, equi("A_Hto"), y_axis = 2, color = Red, symbol = None + END +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +WARNING: Maximum iterations exceeded, 200 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying reduced tolerance 1e-016 ... + + TRANSPORT + shifts 0 + punch_frequency 2 + punch_cells 3-17 + USER_GRAPH 1 + -detach + USER_GRAPH 5 Example 21 + -chart_title "Hto Concentration Profile: Filter1 | Clay | Filter2" + -axis_scale x_axis 0 2.2220e+001 + -axis_scale y_axis 0 1.2e-9 + -axis_scale sy_axis 0 1.2e-9 + -axis_titles "Distance, in millimeters" "Free pore-water molality" "Total molality" + -headings Hto_free Hto_tot + -plot_concentration_vs x + -initial_solutions true + 10 IF cell_no = 3 THEN xval = 0 ELSE xval = get(14) + 20 IF (1 = 0 OR cell_no > 4) THEN GOTO 60 + 30 IF (cell_no = 4) THEN xval = xval + 0.5 * 1.8000e-003 + 40 IF (cell_no > 4 AND cell_no < 5) THEN xval = xval + 1.8000e-003 + 50 GOTO 200 + 60 IF (cell_no = 5) THEN xval = xval + 0.5 * 1.8000e-003 + 0.5 * 1.7109e-003 + 70 IF (cell_no > 5 AND cell_no < 16) THEN xval = xval + 1.7109e-003 ELSE GOTO 90 + 80 GOTO 200 + 90 IF (cell_no = 16) THEN xval = xval + 0.5 * 1.7109e-003 + 0.5 * 1.6000e-003 + 100 IF (cell_no > 16 AND cell_no <= 16) THEN xval = xval + 1.6000e-003 + 110 IF (cell_no = 17) THEN xval = xval + 0.5 * 1.6000e-003 + 200 y1 = TOT("Hto") + 210 plot_xy xval * 1e3, y1, color = Blue, symbol = Plus + 220 IF cell_no = 3 THEN put(y1, 15) + 230 IF (cell_no < 5 OR cell_no > 15) THEN GOTO 400 + 240 y2 = SYS("Hto") / (tot("water") + edl("water")) + 250 REM y2 = y2 / 1.4281e+001 + 260 plot_xy xval * 1e3, y2, symbol = Circle, y_axis = 2 + 270 IF (cell_no > 6) THEN GOTO 400 + 280 IF 1 THEN plot_xy 1.8000e+000, get(15), color = Black, symbol = None + 290 IF 1 THEN plot_xy 2.0620e+001, get(15), color = Black, symbol = None + 300 put(0, 15) + 400 put(xval, 14) + END + END +-------------------------------- +End of Run after 22.075 Seconds. +-------------------------------- + diff --git a/phreeqc3-examples/examples_pc/ex22.out b/phreeqc3-examples/examples_pc/ex22.out new file mode 100644 index 00000000..fcead6b0 --- /dev/null +++ b/phreeqc3-examples/examples_pc/ex22.out @@ -0,0 +1,10359 @@ + Input file: ..\examples\ex22 + Output file: ex22.out +Database file: ..\database\phreeqc.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Example 22.--Compare experimental CO2 solubilities at high CO2 pressure + with Peng-Robinson calc'ns with fixed-volume gas_phase, 25, 50, 75, 100 oC. + SOLUTION 1 + GAS_PHASE 1 + fixed_volume + CO2(g) 0 + H2O(g) 0 + REACTION + CO2 1 + 0 27*1 + INCREMENTAL_REACTIONS true + USER_GRAPH 1 Example 22, CO2 solubility at high pressures, 25 - 100C + -plot_tsv_file co2.tsv + -axis_titles "Pressure, in atmospheres" "CO2 concentration, in moles per kilogram water" + -axis_scale x_axis 0 500 + -axis_scale y_axis 0 2 + -connect_simulations false + 10 graph_x PR_P("CO2(g)") + 20 graph_y TOT("C(4)") + -end + USER_GRAPH 2 Example 22, P-Vm of CO2 gas, 25 - 100C + -headings 25C + -axis_titles "Molar volume of CO2 gas, in liters per mole" "CO2 pressure, in atmospheres" + -axis_scale x_axis 0 1 + -axis_scale y_axis 0 500 + -connect_simulations false + 10 plot_xy gas_vm, gas_p symbol = None + -end + END +----- +TITLE +----- + + Example 22.--Compare experimental CO2 solubilities at high CO2 pressure + with Peng-Robinson calc'ns with fixed-volume gas_phase, 25, 50, 75, 100 oC. + +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Pure water + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (uS/cm, 25 oC) = 0 + Density (g/cm3) = 0.99704 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength = 1.007e-007 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.217e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -1.217e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60 + Iterations = 0 + Total H = 1.110124e+002 + Total O = 5.550622e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.013e-007 1.012e-007 -6.995 -6.995 -0.000 -4.14 + H+ 1.001e-007 1.000e-007 -7.000 -7.000 -0.000 0.00 + H2O 5.551e+001 1.000e+000 1.744 0.000 0.000 18.07 +H(0) 1.416e-025 + H2 7.079e-026 7.079e-026 -25.150 -25.150 0.000 28.61 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -42.080 -42.080 0.000 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + H2(g) -22.05 -25.15 -3.10 H2 + H2O(g) -1.50 0.00 1.50 H2O + O2(g) -39.19 -42.08 -2.89 O2 + + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass), +but is not in solution or other phases. +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 0.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 0.03 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 7.78e+002 liters/mole + P * Vm / RT: 0.99951 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) -99.99 0.000e+000 1.000 0.000e+000 0.000e+000 0.000e+000 +H2O(g) -1.50 3.143e-002 1.000 0.000e+000 1.285e-003 1.285e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Pure water + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 10.804 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 0 + Density (g/cm3) = 0.99700 + Volume (L) = 1.00299 + Activity of water = 1.000 + Ionic strength = 1.006e-007 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.217e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Pressure (atm) = 0.03 + Electrical balance (eq) = -1.217e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60 + Iterations = 13 + Total H = 1.110099e+002 + Total O = 5.550493e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.013e-007 1.012e-007 -6.995 -6.995 -0.000 -4.14 + H+ 1.000e-007 1.000e-007 -7.000 -7.000 -0.000 0.00 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 +H(0) 3.486e-039 + H2 1.743e-039 1.743e-039 -38.759 -38.759 0.000 28.61 +O(0) 2.744e-015 + O2 1.372e-015 1.372e-015 -14.863 -14.863 0.000 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 0 atm) + + H2(g) -35.66 -38.76 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 1.000. + O2(g) -11.97 -14.86 -2.89 O2 + + +Reaction step 2. + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 13.20 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 1.71e+000 liters/mole + P * Vm / RT: 0.92376 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.12 1.316e+001 0.928 0.000e+000 5.825e-001 5.825e-001 +H2O(g) -1.45 3.584e-002 0.878 1.285e-003 1.586e-003 3.006e-004 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 4.175e-001 4.175e-001 + +----------------------------Description of solution---------------------------- + + pH = 3.365 Charge balance + pe = 2.240 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 171 + Density (g/cm3) = 1.00328 + Volume (L) = 1.03541 + Activity of water = 0.993 + Ionic strength = 4.420e-004 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.216e-009 + Total CO2 (mol/kg) = 4.175e-001 + Temperature (deg C) = 25.00 + Pressure (atm) = 13.20 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 37 + Total H = 1.110093e+002 + Total O = 5.633966e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 4.420e-004 4.319e-004 -3.355 -3.365 -0.010 0.00 + OH- 2.410e-011 2.353e-011 -10.618 -10.628 -0.010 -4.07 + H2O 5.551e+001 9.929e-001 1.744 -0.003 0.000 18.06 +C(-4) 1.475e-021 + CH4 1.475e-021 1.475e-021 -20.831 -20.831 0.000 32.22 +C(4) 4.175e-001 + CO2 4.171e-001 4.171e-001 -0.380 -0.380 0.000 30.29 + HCO3- 4.420e-004 4.316e-004 -3.355 -3.365 -0.010 24.59 + CO3-2 5.230e-011 4.755e-011 -10.282 -10.323 -0.041 -4.31 +H(0) 8.607e-015 + H2 4.303e-015 4.304e-015 -14.366 -14.366 0.000 28.60 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -63.665 -63.665 0.000 30.38 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 13 atm) + + CH4(g) -18.00 -20.83 -2.83 CH4 + CO2(g) 1.08 -0.38 -1.46 CO2 Pressure 13.2 atm, phi 0.928. + H2(g) -11.27 -14.37 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.878. + O2(g) -60.76 -63.67 -2.90 O2 + + +Reaction step 3. + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 25.88 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 7.98e-001 liters/mole + P * Vm / RT: 0.84357 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.41 2.583e+001 0.861 5.825e-001 1.252e+000 6.693e-001 +H2O(g) -1.38 4.126e-002 0.766 1.586e-003 1.999e-003 4.132e-004 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 7.483e-001 7.483e-001 + +----------------------------Description of solution---------------------------- + + pH = 3.236 Charge balance + pe = 2.464 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 231 + Density (g/cm3) = 1.00822 + Volume (L) = 1.06085 + Activity of water = 0.987 + Ionic strength = 5.959e-004 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.216e-009 + Total CO2 (mol/kg) = 7.483e-001 + Temperature (deg C) = 25.00 + Pressure (atm) = 25.88 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 26 + Total H = 1.110084e+002 + Total O = 5.700075e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 5.959e-004 5.802e-004 -3.225 -3.236 -0.012 0.00 + OH- 1.811e-011 1.761e-011 -10.742 -10.754 -0.012 -4.02 + H2O 5.551e+001 9.873e-001 1.744 -0.006 0.000 18.05 +C(-4) 4.554e-022 + CH4 4.554e-022 4.555e-022 -21.342 -21.342 0.000 32.22 +C(4) 7.483e-001 + CO2 7.477e-001 7.478e-001 -0.126 -0.126 0.000 30.32 + HCO3- 5.959e-004 5.798e-004 -3.225 -3.237 -0.012 24.61 + CO3-2 5.385e-011 4.825e-011 -10.269 -10.316 -0.048 -4.19 +H(0) 5.475e-015 + H2 2.737e-015 2.738e-015 -14.563 -14.563 0.000 28.59 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -63.289 -63.289 0.000 30.36 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 26 atm) + + CH4(g) -18.52 -21.34 -2.82 CH4 + CO2(g) 1.32 -0.13 -1.45 CO2 Pressure 25.8 atm, phi 0.861. + H2(g) -11.46 -14.56 -3.10 H2 + H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.0 atm, phi 0.766. + O2(g) -60.38 -63.29 -2.91 O2 + + +Reaction step 4. + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 37.42 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 4.98e-001 liters/mole + P * Vm / RT: 0.76122 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.57 3.737e+001 0.802 1.252e+000 2.007e+000 7.550e-001 +H2O(g) -1.32 4.771e-002 0.665 1.999e-003 2.562e-003 5.627e-004 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 9.933e-001 9.933e-001 + +----------------------------Description of solution---------------------------- + + pH = 3.173 Charge balance + pe = 14.672 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 267 + Density (g/cm3) = 1.01190 + Volume (L) = 1.07950 + Activity of water = 0.983 + Ionic strength = 6.904e-004 + Mass of water (kg) = 9.999e-001 + Total alkalinity (eq/kg) = 1.216e-009 + Total CO2 (mol/kg) = 9.933e-001 + Temperature (deg C) = 25.00 + Pressure (atm) = 37.42 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 39 + Total H = 1.110073e+002 + Total O = 5.749019e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 6.904e-004 6.709e-004 -3.161 -3.173 -0.012 0.00 + OH- 1.579e-011 1.533e-011 -10.802 -10.815 -0.013 -3.98 + H2O 5.551e+001 9.831e-001 1.744 -0.007 0.000 18.04 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -118.387 -118.387 0.000 32.22 +C(4) 9.933e-001 + CO2 9.926e-001 9.928e-001 -0.003 -0.003 0.000 30.34 + HCO3- 6.904e-004 6.703e-004 -3.161 -3.174 -0.013 24.62 + CO3-2 5.501e-011 4.890e-011 -10.260 -10.311 -0.051 -4.09 +H(0) 2.764e-039 + H2 1.382e-039 1.382e-039 -38.860 -38.859 0.000 28.59 +O(0) 3.907e-015 + O2 1.953e-015 1.954e-015 -14.709 -14.709 0.000 30.35 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 37 atm) + + CH4(g) -115.58 -118.39 -2.81 CH4 + CO2(g) 1.44 -0.00 -1.45 CO2 Pressure 37.4 atm, phi 0.802. + H2(g) -35.76 -38.86 -3.10 H2 + H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.0 atm, phi 0.665. + O2(g) -11.79 -14.71 -2.92 O2 + + +Reaction step 5. + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 47.24 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 3.52e-001 liters/mole + P * Vm / RT: 0.67936 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.67 4.718e+001 0.752 2.007e+000 2.839e+000 8.319e-001 +H2O(g) -1.26 5.512e-002 0.578 2.562e-003 3.316e-003 7.541e-004 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.161e+000 1.161e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.138 Charge balance + pe = 14.870 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 290 + Density (g/cm3) = 1.01446 + Volume (L) = 1.09217 + Activity of water = 0.980 + Ionic strength = 7.498e-004 + Mass of water (kg) = 9.999e-001 + Total alkalinity (eq/kg) = 1.216e-009 + Total CO2 (mol/kg) = 1.161e+000 + Temperature (deg C) = 25.00 + Pressure (atm) = 47.24 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 22 + Total H = 1.110058e+002 + Total O = 5.782562e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 7.498e-004 7.279e-004 -3.125 -3.138 -0.013 0.00 + OH- 1.466e-011 1.421e-011 -10.834 -10.847 -0.014 -3.94 + H2O 5.551e+001 9.802e-001 1.744 -0.009 0.000 18.03 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -119.618 -119.618 0.000 32.22 +C(4) 1.161e+000 + CO2 1.161e+000 1.161e+000 0.065 0.065 0.000 30.37 + HCO3- 7.498e-004 7.273e-004 -3.125 -3.138 -0.013 24.63 + CO3-2 5.590e-011 4.946e-011 -10.253 -10.306 -0.053 -4.01 +H(0) 1.296e-039 + H2 6.480e-040 6.481e-040 -39.188 -39.188 0.000 28.58 +O(0) 1.730e-014 + O2 8.652e-015 8.653e-015 -14.063 -14.063 0.000 30.33 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 47 atm) + + CH4(g) -116.82 -119.62 -2.80 CH4 + CO2(g) 1.51 0.06 -1.44 CO2 Pressure 47.2 atm, phi 0.752. + H2(g) -36.09 -39.19 -3.10 H2 + H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.1 atm, phi 0.578. + O2(g) -11.14 -14.06 -2.92 O2 + + +Reaction step 6. + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 54.92 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 2.68e-001 liters/mole + P * Vm / RT: 0.60062 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.74 5.485e+001 0.713 2.839e+000 3.733e+000 8.941e-001 +H2O(g) -1.20 6.324e-002 0.506 3.316e-003 4.304e-003 9.878e-004 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.267e+000 1.267e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.118 Charge balance + pe = 14.892 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 304 + Density (g/cm3) = 1.01613 + Volume (L) = 1.10006 + Activity of water = 0.978 + Ionic strength = 7.860e-004 + Mass of water (kg) = 9.999e-001 + Total alkalinity (eq/kg) = 1.216e-009 + Total CO2 (mol/kg) = 1.267e+000 + Temperature (deg C) = 25.00 + Pressure (atm) = 54.92 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 26 + Total H = 1.110038e+002 + Total O = 5.803643e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 7.860e-004 7.626e-004 -3.105 -3.118 -0.013 0.00 + OH- 1.407e-011 1.363e-011 -10.852 -10.865 -0.014 -3.91 + H2O 5.551e+001 9.784e-001 1.744 -0.009 0.000 18.03 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -119.603 -119.603 0.000 32.22 +C(4) 1.267e+000 + CO2 1.267e+000 1.267e+000 0.103 0.103 0.000 30.38 + HCO3- 7.860e-004 7.618e-004 -3.105 -3.118 -0.014 24.64 + CO3-2 5.655e-011 4.990e-011 -10.248 -10.302 -0.054 -3.94 +H(0) 1.271e-039 + H2 6.354e-040 6.355e-040 -39.197 -39.197 0.000 28.58 +O(0) 1.764e-014 + O2 8.822e-015 8.823e-015 -14.054 -14.054 0.000 30.32 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 55 atm) + + CH4(g) -116.82 -119.60 -2.79 CH4 + CO2(g) 1.54 0.10 -1.44 CO2 Pressure 54.9 atm, phi 0.713. + H2(g) -36.10 -39.20 -3.10 H2 + H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.1 atm, phi 0.506. + O2(g) -11.13 -14.05 -2.93 O2 + + +Reaction step 7. + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 60.33 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 2.14e-001 liters/mole + P * Vm / RT: 0.52708 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.78 6.025e+001 0.684 3.733e+000 4.672e+000 9.397e-001 +H2O(g) -1.14 7.177e-002 0.447 4.304e-003 5.566e-003 1.262e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.328e+000 1.328e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.107 Charge balance + pe = 14.925 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 311 + Density (g/cm3) = 1.01711 + Volume (L) = 1.10449 + Activity of water = 0.977 + Ionic strength = 8.065e-004 + Mass of water (kg) = 9.999e-001 + Total alkalinity (eq/kg) = 1.216e-009 + Total CO2 (mol/kg) = 1.328e+000 + Temperature (deg C) = 25.00 + Pressure (atm) = 60.33 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 34 + Total H = 1.110013e+002 + Total O = 5.815578e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 8.065e-004 7.822e-004 -3.093 -3.107 -0.013 0.00 + OH- 1.378e-011 1.334e-011 -10.861 -10.875 -0.014 -3.89 + H2O 5.551e+001 9.774e-001 1.744 -0.010 0.000 18.02 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -119.758 -119.758 0.000 32.22 +C(4) 1.328e+000 + CO2 1.327e+000 1.327e+000 0.123 0.123 0.000 30.40 + HCO3- 8.065e-004 7.814e-004 -3.093 -3.107 -0.014 24.65 + CO3-2 5.699e-011 5.021e-011 -10.244 -10.299 -0.055 -3.90 +H(0) 1.143e-039 + H2 5.716e-040 5.718e-040 -39.243 -39.243 0.000 28.58 +O(0) 2.150e-014 + O2 1.075e-014 1.075e-014 -13.968 -13.968 0.000 30.31 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 60 atm) + + CH4(g) -116.98 -119.76 -2.78 CH4 + CO2(g) 1.56 0.12 -1.44 CO2 Pressure 60.3 atm, phi 0.684. + H2(g) -36.14 -39.24 -3.10 H2 + H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.447. + O2(g) -11.04 -13.97 -2.93 O2 + + +Reaction step 8. + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 63.59 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 1.77e-001 liters/mole + P * Vm / RT: 0.46002 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.80 6.351e+001 0.666 4.672e+000 5.643e+000 9.703e-001 +H2O(g) -1.10 8.034e-002 0.400 5.566e-003 7.138e-003 1.572e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.357e+000 1.357e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.101 Charge balance + pe = 14.945 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 315 + Density (g/cm3) = 1.01762 + Volume (L) = 1.10663 + Activity of water = 0.977 + Ionic strength = 8.167e-004 + Mass of water (kg) = 9.999e-001 + Total alkalinity (eq/kg) = 1.216e-009 + Total CO2 (mol/kg) = 1.357e+000 + Temperature (deg C) = 25.00 + Pressure (atm) = 63.59 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 41 + Total H = 1.109982e+002 + Total O = 5.821352e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 8.167e-004 7.919e-004 -3.088 -3.101 -0.013 0.00 + OH- 1.364e-011 1.321e-011 -10.865 -10.879 -0.014 -3.88 + H2O 5.551e+001 9.769e-001 1.744 -0.010 0.000 18.02 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -119.866 -119.866 0.000 32.22 +C(4) 1.357e+000 + CO2 1.357e+000 1.357e+000 0.132 0.133 0.000 30.40 + HCO3- 8.167e-004 7.911e-004 -3.088 -3.102 -0.014 24.65 + CO3-2 5.724e-011 5.040e-011 -10.242 -10.298 -0.055 -3.87 +H(0) 1.065e-039 + H2 5.326e-040 5.327e-040 -39.274 -39.274 0.000 28.58 +O(0) 2.458e-014 + O2 1.229e-014 1.229e-014 -13.910 -13.910 0.000 30.31 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 64 atm) + + CH4(g) -117.09 -119.87 -2.78 CH4 + CO2(g) 1.57 0.13 -1.44 CO2 Pressure 63.5 atm, phi 0.666. + H2(g) -36.17 -39.27 -3.10 H2 + H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.400. + O2(g) -10.98 -13.91 -2.93 O2 + + +Reaction step 9. + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 65.01 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 1.51e-001 liters/mole + P * Vm / RT: 0.40010 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.81 6.492e+001 0.658 5.643e+000 6.632e+000 9.893e-001 +H2O(g) -1.05 8.863e-002 0.363 7.138e-003 9.055e-003 1.917e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.368e+000 1.368e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.099 Charge balance + pe = 14.955 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 317 + Density (g/cm3) = 1.01781 + Volume (L) = 1.10736 + Activity of water = 0.977 + Ionic strength = 8.205e-004 + Mass of water (kg) = 9.998e-001 + Total alkalinity (eq/kg) = 1.216e-009 + Total CO2 (mol/kg) = 1.368e+000 + Temperature (deg C) = 25.00 + Pressure (atm) = 65.01 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 46 + Total H = 1.109943e+002 + Total O = 5.823291e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 8.205e-004 7.955e-004 -3.086 -3.099 -0.013 0.00 + OH- 1.359e-011 1.316e-011 -10.867 -10.881 -0.014 -3.87 + H2O 5.551e+001 9.767e-001 1.744 -0.010 0.000 18.02 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -119.935 -119.935 0.000 32.22 +C(4) 1.368e+000 + CO2 1.367e+000 1.368e+000 0.136 0.136 0.000 30.41 + HCO3- 8.205e-004 7.947e-004 -3.086 -3.100 -0.014 24.65 + CO3-2 5.735e-011 5.048e-011 -10.241 -10.297 -0.055 -3.86 +H(0) 1.021e-039 + H2 5.103e-040 5.104e-040 -39.292 -39.292 0.000 28.58 +O(0) 2.668e-014 + O2 1.334e-014 1.334e-014 -13.875 -13.875 0.000 30.31 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 65 atm) + + CH4(g) -117.16 -119.93 -2.78 CH4 + CO2(g) 1.57 0.14 -1.44 CO2 Pressure 64.9 atm, phi 0.658. + H2(g) -36.19 -39.29 -3.10 H2 + H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.363. + O2(g) -10.94 -13.87 -2.93 O2 + + +Reaction step 10. + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 65.15 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 1.31e-001 liters/mole + P * Vm / RT: 0.34840 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.81 6.505e+001 0.657 6.632e+000 7.631e+000 9.992e-001 +H2O(g) -1.01 9.664e-002 0.333 9.055e-003 1.134e-002 2.283e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.369e+000 1.369e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.099 Charge balance + pe = 14.958 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 317 + Density (g/cm3) = 1.01782 + Volume (L) = 1.10737 + Activity of water = 0.977 + Ionic strength = 8.208e-004 + Mass of water (kg) = 9.998e-001 + Total alkalinity (eq/kg) = 1.216e-009 + Total CO2 (mol/kg) = 1.369e+000 + Temperature (deg C) = 25.00 + Pressure (atm) = 65.15 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 50 + Total H = 1.109898e+002 + Total O = 5.823224e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 8.208e-004 7.958e-004 -3.086 -3.099 -0.013 0.00 + OH- 1.359e-011 1.316e-011 -10.867 -10.881 -0.014 -3.87 + H2O 5.551e+001 9.767e-001 1.744 -0.010 0.000 18.02 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -119.958 -119.957 0.000 32.22 +C(4) 1.369e+000 + CO2 1.368e+000 1.368e+000 0.136 0.136 0.000 30.41 + HCO3- 8.208e-004 7.950e-004 -3.086 -3.100 -0.014 24.65 + CO3-2 5.736e-011 5.049e-011 -10.241 -10.297 -0.055 -3.86 +H(0) 1.007e-039 + H2 5.036e-040 5.036e-040 -39.298 -39.298 0.000 28.58 +O(0) 2.740e-014 + O2 1.370e-014 1.370e-014 -13.863 -13.863 0.000 30.31 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 65 atm) + + CH4(g) -117.18 -119.96 -2.78 CH4 + CO2(g) 1.57 0.14 -1.44 CO2 Pressure 65.0 atm, phi 0.657. + H2(g) -36.20 -39.30 -3.10 H2 + H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.333. + O2(g) -10.93 -13.86 -2.93 O2 + + +Reaction step 11. + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 65.13 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 1.16e-001 liters/mole + P * Vm / RT: 0.30790 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.81 6.503e+001 0.657 7.631e+000 8.632e+000 1.001e+000 +H2O(g) -0.98 1.053e-001 0.306 1.134e-002 1.398e-002 2.639e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.368e+000 1.368e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.099 Charge balance + pe = 14.966 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 317 + Density (g/cm3) = 1.01782 + Volume (L) = 1.10728 + Activity of water = 0.977 + Ionic strength = 8.206e-004 + Mass of water (kg) = 9.997e-001 + Total alkalinity (eq/kg) = 1.216e-009 + Total CO2 (mol/kg) = 1.368e+000 + Temperature (deg C) = 25.00 + Pressure (atm) = 65.13 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 49 + Total H = 1.109845e+002 + Total O = 5.822836e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 8.206e-004 7.957e-004 -3.086 -3.099 -0.013 0.00 + OH- 1.359e-011 1.316e-011 -10.867 -10.881 -0.014 -3.87 + H2O 5.551e+001 9.767e-001 1.744 -0.010 0.000 18.02 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -120.015 -120.015 0.000 32.22 +C(4) 1.368e+000 + CO2 1.368e+000 1.368e+000 0.136 0.136 0.000 30.41 + HCO3- 8.206e-004 7.949e-004 -3.086 -3.100 -0.014 24.65 + CO3-2 5.736e-011 5.049e-011 -10.241 -10.297 -0.055 -3.86 +H(0) 9.744e-040 + H2 4.872e-040 4.873e-040 -39.312 -39.312 0.000 28.58 +O(0) 2.927e-014 + O2 1.463e-014 1.464e-014 -13.835 -13.835 0.000 30.31 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 65 atm) + + CH4(g) -117.24 -120.01 -2.78 CH4 + CO2(g) 1.57 0.14 -1.44 CO2 Pressure 65.0 atm, phi 0.657. + H2(g) -36.21 -39.31 -3.10 H2 + H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.306. + O2(g) -10.90 -13.83 -2.93 O2 + + +Reaction step 12. + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 65.12 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 1.04e-001 liters/mole + P * Vm / RT: 0.27579 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.81 6.500e+001 0.657 8.632e+000 9.633e+000 1.001e+000 +H2O(g) -0.94 1.148e-001 0.280 1.398e-002 1.701e-002 3.030e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.367e+000 1.367e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.099 Charge balance + pe = 14.998 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 317 + Density (g/cm3) = 1.01780 + Volume (L) = 1.10711 + Activity of water = 0.977 + Ionic strength = 8.202e-004 + Mass of water (kg) = 9.997e-001 + Total alkalinity (eq/kg) = 1.216e-009 + Total CO2 (mol/kg) = 1.367e+000 + Temperature (deg C) = 25.00 + Pressure (atm) = 65.12 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 45 + Total H = 1.109784e+002 + Total O = 5.822254e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 8.202e-004 7.953e-004 -3.086 -3.099 -0.013 0.00 + OH- 1.360e-011 1.317e-011 -10.866 -10.881 -0.014 -3.87 + H2O 5.551e+001 9.767e-001 1.744 -0.010 0.000 18.02 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -120.274 -120.274 0.000 32.22 +C(4) 1.367e+000 + CO2 1.366e+000 1.367e+000 0.136 0.136 0.000 30.41 + HCO3- 8.202e-004 7.945e-004 -3.086 -3.100 -0.014 24.65 + CO3-2 5.736e-011 5.048e-011 -10.241 -10.297 -0.055 -3.86 +H(0) 8.395e-040 + H2 4.198e-040 4.198e-040 -39.377 -39.377 0.000 28.58 +O(0) 3.943e-014 + O2 1.972e-014 1.972e-014 -13.705 -13.705 0.000 30.31 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 65 atm) + + CH4(g) -117.50 -120.27 -2.78 CH4 + CO2(g) 1.57 0.14 -1.44 CO2 Pressure 65.0 atm, phi 0.657. + H2(g) -36.28 -39.38 -3.10 H2 + H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.280. + O2(g) -10.77 -13.71 -2.93 O2 + + +Reaction step 13. + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 65.10 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 9.38e-002 liters/mole + P * Vm / RT: 0.24970 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.81 6.497e+001 0.656 9.633e+000 1.064e+001 1.002e+000 +H2O(g) -0.90 1.250e-001 0.257 1.701e-002 2.047e-002 3.462e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.365e+000 1.365e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.100 Charge balance + pe = 14.998 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 316 + Density (g/cm3) = 1.01777 + Volume (L) = 1.10689 + Activity of water = 0.977 + Ionic strength = 8.197e-004 + Mass of water (kg) = 9.996e-001 + Total alkalinity (eq/kg) = 1.216e-009 + Total CO2 (mol/kg) = 1.365e+000 + Temperature (deg C) = 25.00 + Pressure (atm) = 65.10 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 49 + Total H = 1.109715e+002 + Total O = 5.821501e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 8.196e-004 7.947e-004 -3.086 -3.100 -0.013 0.00 + OH- 1.361e-011 1.317e-011 -10.866 -10.880 -0.014 -3.87 + H2O 5.551e+001 9.768e-001 1.744 -0.010 0.000 18.02 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -120.278 -120.278 0.000 32.22 +C(4) 1.365e+000 + CO2 1.364e+000 1.365e+000 0.135 0.135 0.000 30.41 + HCO3- 8.197e-004 7.939e-004 -3.086 -3.100 -0.014 24.65 + CO3-2 5.735e-011 5.048e-011 -10.241 -10.297 -0.055 -3.86 +H(0) 8.382e-040 + H2 4.191e-040 4.192e-040 -39.378 -39.378 0.000 28.58 +O(0) 3.956e-014 + O2 1.978e-014 1.978e-014 -13.704 -13.704 0.000 30.31 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 65 atm) + + CH4(g) -117.50 -120.28 -2.78 CH4 + CO2(g) 1.57 0.14 -1.44 CO2 Pressure 65.0 atm, phi 0.656. + H2(g) -36.28 -39.38 -3.10 H2 + H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.257. + O2(g) -10.77 -13.70 -2.93 O2 + + +Reaction step 14. + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 65.08 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 8.57e-002 liters/mole + P * Vm / RT: 0.22810 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.81 6.495e+001 0.655 1.064e+001 1.164e+001 1.002e+000 +H2O(g) -0.87 1.362e-001 0.236 2.047e-002 2.440e-002 3.933e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.363e+000 1.362e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.100 Charge balance + pe = 15.044 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 316 + Density (g/cm3) = 1.01775 + Volume (L) = 1.10664 + Activity of water = 0.977 + Ionic strength = 8.190e-004 + Mass of water (kg) = 9.995e-001 + Total alkalinity (eq/kg) = 1.216e-009 + Total CO2 (mol/kg) = 1.363e+000 + Temperature (deg C) = 25.00 + Pressure (atm) = 65.08 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 44 + Total H = 1.109636e+002 + Total O = 5.820638e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 8.190e-004 7.941e-004 -3.087 -3.100 -0.013 0.00 + OH- 1.362e-011 1.319e-011 -10.866 -10.880 -0.014 -3.87 + H2O 5.551e+001 9.768e-001 1.744 -0.010 0.000 18.02 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -120.650 -120.650 0.000 32.22 +C(4) 1.363e+000 + CO2 1.362e+000 1.362e+000 0.134 0.134 0.000 30.41 + HCO3- 8.190e-004 7.933e-004 -3.087 -3.101 -0.014 24.65 + CO3-2 5.735e-011 5.048e-011 -10.241 -10.297 -0.055 -3.86 +H(0) 6.768e-040 + H2 3.384e-040 3.385e-040 -39.471 -39.470 0.000 28.58 +O(0) 6.068e-014 + O2 3.034e-014 3.034e-014 -13.518 -13.518 0.000 30.31 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 65 atm) + + CH4(g) -117.87 -120.65 -2.78 CH4 + CO2(g) 1.57 0.13 -1.44 CO2 Pressure 64.9 atm, phi 0.655. + H2(g) -36.37 -39.47 -3.10 H2 + H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.236. + O2(g) -10.58 -13.52 -2.93 O2 + + +Reaction step 15. + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 65.06 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 7.89e-002 liters/mole + P * Vm / RT: 0.20991 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.81 6.491e+001 0.655 1.164e+001 1.264e+001 1.002e+000 +H2O(g) -0.83 1.481e-001 0.217 2.440e-002 2.884e-002 4.442e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.361e+000 1.360e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.100 Charge balance + pe = 15.036 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 316 + Density (g/cm3) = 1.01772 + Volume (L) = 1.10639 + Activity of water = 0.977 + Ionic strength = 8.183e-004 + Mass of water (kg) = 9.995e-001 + Total alkalinity (eq/kg) = 1.217e-009 + Total CO2 (mol/kg) = 1.361e+000 + Temperature (deg C) = 25.00 + Pressure (atm) = 65.06 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 48 + Total H = 1.109547e+002 + Total O = 5.819739e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 8.183e-004 7.934e-004 -3.087 -3.100 -0.013 0.00 + OH- 1.363e-011 1.320e-011 -10.865 -10.880 -0.014 -3.87 + H2O 5.551e+001 9.769e-001 1.744 -0.010 0.000 18.02 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -120.592 -120.592 0.000 32.22 +C(4) 1.361e+000 + CO2 1.360e+000 1.360e+000 0.134 0.134 0.000 30.41 + HCO3- 8.183e-004 7.926e-004 -3.087 -3.101 -0.014 24.65 + CO3-2 5.735e-011 5.048e-011 -10.241 -10.297 -0.055 -3.86 +H(0) 7.002e-040 + H2 3.501e-040 3.502e-040 -39.456 -39.456 0.000 28.58 +O(0) 5.670e-014 + O2 2.835e-014 2.836e-014 -13.547 -13.547 0.000 30.31 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 65 atm) + + CH4(g) -117.81 -120.59 -2.78 CH4 + CO2(g) 1.57 0.13 -1.44 CO2 Pressure 64.9 atm, phi 0.655. + H2(g) -36.35 -39.46 -3.10 H2 + H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.217. + O2(g) -10.61 -13.55 -2.93 O2 + + +Reaction step 16. + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 65.04 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 7.31e-002 liters/mole + P * Vm / RT: 0.19439 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.81 6.488e+001 0.654 1.264e+001 1.364e+001 1.002e+000 +H2O(g) -0.79 1.609e-001 0.200 2.884e-002 3.383e-002 4.986e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.359e+000 1.358e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.101 Charge balance + pe = 15.022 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 316 + Density (g/cm3) = 1.01770 + Volume (L) = 1.10616 + Activity of water = 0.977 + Ionic strength = 8.178e-004 + Mass of water (kg) = 9.994e-001 + Total alkalinity (eq/kg) = 1.217e-009 + Total CO2 (mol/kg) = 1.359e+000 + Temperature (deg C) = 25.00 + Pressure (atm) = 65.04 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 48 + Total H = 1.109448e+002 + Total O = 5.818879e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 8.178e-004 7.929e-004 -3.087 -3.101 -0.013 0.00 + OH- 1.364e-011 1.320e-011 -10.865 -10.879 -0.014 -3.87 + H2O 5.551e+001 9.769e-001 1.744 -0.010 0.000 18.02 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -120.483 -120.483 0.000 32.22 +C(4) 1.359e+000 + CO2 1.358e+000 1.358e+000 0.133 0.133 0.000 30.41 + HCO3- 8.178e-004 7.922e-004 -3.087 -3.101 -0.014 24.65 + CO3-2 5.734e-011 5.048e-011 -10.242 -10.297 -0.055 -3.86 +H(0) 7.458e-040 + H2 3.729e-040 3.730e-040 -39.428 -39.428 0.000 28.58 +O(0) 4.998e-014 + O2 2.499e-014 2.500e-014 -13.602 -13.602 0.000 30.31 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 65 atm) + + CH4(g) -117.71 -120.48 -2.78 CH4 + CO2(g) 1.57 0.13 -1.44 CO2 Pressure 64.9 atm, phi 0.654. + H2(g) -36.33 -39.43 -3.10 H2 + H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.200. + O2(g) -10.67 -13.60 -2.93 O2 + + +Reaction step 17. + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 65.02 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 6.81e-002 liters/mole + P * Vm / RT: 0.18101 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.81 6.485e+001 0.654 1.364e+001 1.464e+001 1.001e+000 +H2O(g) -0.76 1.744e-001 0.184 3.383e-002 3.939e-002 5.562e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.358e+000 1.357e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.101 Charge balance + pe = 15.042 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 316 + Density (g/cm3) = 1.01768 + Volume (L) = 1.10598 + Activity of water = 0.977 + Ionic strength = 8.176e-004 + Mass of water (kg) = 9.993e-001 + Total alkalinity (eq/kg) = 1.217e-009 + Total CO2 (mol/kg) = 1.358e+000 + Temperature (deg C) = 25.00 + Pressure (atm) = 65.02 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 47 + Total H = 1.109337e+002 + Total O = 5.818137e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 8.176e-004 7.927e-004 -3.087 -3.101 -0.013 0.00 + OH- 1.364e-011 1.321e-011 -10.865 -10.879 -0.014 -3.87 + H2O 5.551e+001 9.769e-001 1.744 -0.010 0.000 18.02 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -120.645 -120.645 0.000 32.22 +C(4) 1.358e+000 + CO2 1.357e+000 1.358e+000 0.133 0.133 0.000 30.41 + HCO3- 8.176e-004 7.919e-004 -3.087 -3.101 -0.014 24.65 + CO3-2 5.734e-011 5.048e-011 -10.242 -10.297 -0.055 -3.86 +H(0) 6.794e-040 + H2 3.397e-040 3.397e-040 -39.469 -39.469 0.000 28.58 +O(0) 6.024e-014 + O2 3.012e-014 3.013e-014 -13.521 -13.521 0.000 30.31 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 65 atm) + + CH4(g) -117.87 -120.65 -2.78 CH4 + CO2(g) 1.57 0.13 -1.44 CO2 Pressure 64.8 atm, phi 0.654. + H2(g) -36.37 -39.47 -3.10 H2 + H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.184. + O2(g) -10.59 -13.52 -2.93 O2 + + +Reaction step 18. + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 70.67 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 6.38e-002 liters/mole + P * Vm / RT: 0.18425 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.85 7.047e+001 0.611 1.464e+001 1.563e+001 9.891e-001 +H2O(g) -0.69 2.037e-001 0.159 3.939e-002 4.519e-002 5.794e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.369e+000 1.368e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.098 Charge balance + pe = 15.016 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 318 + Density (g/cm3) = 1.01805 + Volume (L) = 1.10647 + Activity of water = 0.977 + Ionic strength = 8.231e-004 + Mass of water (kg) = 9.992e-001 + Total alkalinity (eq/kg) = 1.217e-009 + Total CO2 (mol/kg) = 1.369e+000 + Temperature (deg C) = 25.00 + Pressure (atm) = 70.67 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 56 + Total H = 1.109221e+002 + Total O = 5.819732e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 8.231e-004 7.980e-004 -3.085 -3.098 -0.013 0.00 + OH- 1.362e-011 1.318e-011 -10.866 -10.880 -0.014 -3.85 + H2O 5.551e+001 9.767e-001 1.744 -0.010 0.000 18.01 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -120.415 -120.415 0.000 32.22 +C(4) 1.369e+000 + CO2 1.368e+000 1.369e+000 0.136 0.136 0.000 30.42 + HCO3- 8.231e-004 7.972e-004 -3.085 -3.098 -0.014 24.66 + CO3-2 5.773e-011 5.081e-011 -10.239 -10.294 -0.056 -3.81 +H(0) 7.707e-040 + H2 3.853e-040 3.854e-040 -39.414 -39.414 0.000 28.57 +O(0) 4.624e-014 + O2 2.312e-014 2.313e-014 -13.636 -13.636 0.000 30.30 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 71 atm) + + CH4(g) -117.64 -120.41 -2.77 CH4 + CO2(g) 1.57 0.14 -1.43 CO2 Pressure 70.5 atm, phi 0.611. + H2(g) -36.31 -39.41 -3.10 H2 + H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.159. + O2(g) -10.70 -13.64 -2.94 O2 + + +Reaction step 19. + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 80.58 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 6.00e-002 liters/mole + P * Vm / RT: 0.19762 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.90 8.033e+001 0.550 1.563e+001 1.661e+001 9.827e-001 +H2O(g) -0.61 2.480e-001 0.131 4.519e-002 5.130e-002 6.116e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.387e+000 1.385e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.093 Charge balance + pe = 15.038 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 321 + Density (g/cm3) = 1.01867 + Volume (L) = 1.10727 + Activity of water = 0.976 + Ionic strength = 8.324e-004 + Mass of water (kg) = 9.991e-001 + Total alkalinity (eq/kg) = 1.217e-009 + Total CO2 (mol/kg) = 1.387e+000 + Temperature (deg C) = 25.00 + Pressure (atm) = 80.58 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 58 + Total H = 1.109098e+002 + Total O = 5.822575e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 8.324e-004 8.069e-004 -3.080 -3.093 -0.014 0.00 + OH- 1.359e-011 1.315e-011 -10.867 -10.881 -0.014 -3.82 + H2O 5.551e+001 9.764e-001 1.744 -0.010 0.000 18.00 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -120.553 -120.553 0.000 32.22 +C(4) 1.387e+000 + CO2 1.386e+000 1.386e+000 0.142 0.142 0.000 30.44 + HCO3- 8.324e-004 8.061e-004 -3.080 -3.094 -0.014 24.67 + CO3-2 5.843e-011 5.138e-011 -10.233 -10.289 -0.056 -3.73 +H(0) 7.039e-040 + H2 3.519e-040 3.520e-040 -39.454 -39.453 0.000 28.57 +O(0) 5.426e-014 + O2 2.713e-014 2.714e-014 -13.567 -13.566 0.000 30.28 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 81 atm) + + CH4(g) -117.79 -120.55 -2.76 CH4 + CO2(g) 1.57 0.14 -1.43 CO2 Pressure 80.3 atm, phi 0.550. + H2(g) -36.35 -39.45 -3.10 H2 + H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.131. + O2(g) -10.62 -13.57 -2.94 O2 + + +Reaction step 20. + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 94.97 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 5.67e-002 liters/mole + P * Vm / RT: 0.21993 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.98 9.466e+001 0.483 1.661e+001 1.759e+001 9.774e-001 +H2O(g) -0.51 3.106e-001 0.106 5.130e-002 5.772e-002 6.422e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.409e+000 1.408e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.087 Charge balance + pe = 15.054 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 326 + Density (g/cm3) = 1.01954 + Volume (L) = 1.10827 + Activity of water = 0.976 + Ionic strength = 8.451e-004 + Mass of water (kg) = 9.989e-001 + Total alkalinity (eq/kg) = 1.218e-009 + Total CO2 (mol/kg) = 1.409e+000 + Temperature (deg C) = 25.00 + Pressure (atm) = 94.97 + Electrical balance (eq) = -1.217e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 63 + Total H = 1.108970e+002 + Total O = 5.826447e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 8.451e-004 8.190e-004 -3.073 -3.087 -0.014 0.00 + OH- 1.355e-011 1.311e-011 -10.868 -10.882 -0.014 -3.77 + H2O 5.551e+001 9.760e-001 1.744 -0.011 0.000 17.99 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -120.629 -120.629 0.000 32.22 +C(4) 1.409e+000 + CO2 1.409e+000 1.409e+000 0.149 0.149 0.000 30.47 + HCO3- 8.451e-004 8.182e-004 -3.073 -3.087 -0.014 24.68 + CO3-2 5.944e-011 5.223e-011 -10.226 -10.282 -0.056 -3.62 +H(0) 6.635e-040 + H2 3.317e-040 3.318e-040 -39.479 -39.479 0.000 28.56 +O(0) 5.921e-014 + O2 2.960e-014 2.961e-014 -13.529 -13.529 0.000 30.26 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 95 atm) + + CH4(g) -117.88 -120.63 -2.75 CH4 + CO2(g) 1.57 0.15 -1.42 CO2 Pressure 94.7 atm, phi 0.483. + H2(g) -36.38 -39.48 -3.10 H2 + H2O(g) -1.48 -0.01 1.47 H2O Pressure 0.3 atm, phi 0.106. + O2(g) -10.58 -13.53 -2.95 O2 + + +Reaction step 21. + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 114.89 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 5.37e-002 liters/mole + P * Vm / RT: 0.25209 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.06 1.145e+002 0.417 1.759e+001 1.856e+001 9.719e-001 +H2O(g) -0.40 3.970e-001 0.084 5.772e-002 6.438e-002 6.653e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.438e+000 1.436e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.078 Charge balance + pe = 15.072 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 333 + Density (g/cm3) = 1.02070 + Volume (L) = 1.10947 + Activity of water = 0.976 + Ionic strength = 8.619e-004 + Mass of water (kg) = 9.988e-001 + Total alkalinity (eq/kg) = 1.219e-009 + Total CO2 (mol/kg) = 1.438e+000 + Temperature (deg C) = 25.00 + Pressure (atm) = 114.89 + Electrical balance (eq) = -1.217e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 78 + Total H = 1.108837e+002 + Total O = 5.831412e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 8.619e-004 8.351e-004 -3.065 -3.078 -0.014 0.00 + OH- 1.352e-011 1.308e-011 -10.869 -10.883 -0.014 -3.70 + H2O 5.551e+001 9.755e-001 1.744 -0.011 0.000 17.98 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -120.710 -120.710 0.000 32.22 +C(4) 1.438e+000 + CO2 1.437e+000 1.437e+000 0.157 0.158 0.000 30.52 + HCO3- 8.619e-004 8.342e-004 -3.065 -3.079 -0.014 24.70 + CO3-2 6.085e-011 5.341e-011 -10.216 -10.272 -0.057 -3.46 +H(0) 6.200e-040 + H2 3.100e-040 3.100e-040 -39.509 -39.509 0.000 28.55 +O(0) 6.497e-014 + O2 3.249e-014 3.249e-014 -13.488 -13.488 0.000 30.24 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 115 atm) + + CH4(g) -117.98 -120.71 -2.73 CH4 + CO2(g) 1.57 0.16 -1.42 CO2 Pressure 114.5 atm, phi 0.417. + H2(g) -36.41 -39.51 -3.10 H2 + H2O(g) -1.48 -0.01 1.47 H2O Pressure 0.4 atm, phi 0.084. + O2(g) -10.52 -13.49 -2.97 O2 + + +Reaction step 22. + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 141.57 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 5.10e-002 liters/mole + P * Vm / RT: 0.29521 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.15 1.411e+002 0.359 1.856e+001 1.953e+001 9.660e-001 +H2O(g) -0.29 5.140e-001 0.066 6.438e-002 7.117e-002 6.790e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.472e+000 1.470e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.068 Charge balance + pe = 15.058 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 341 + Density (g/cm3) = 1.02219 + Volume (L) = 1.11082 + Activity of water = 0.975 + Ionic strength = 8.835e-004 + Mass of water (kg) = 9.987e-001 + Total alkalinity (eq/kg) = 1.219e-009 + Total CO2 (mol/kg) = 1.472e+000 + Temperature (deg C) = 25.00 + Pressure (atm) = 141.57 + Electrical balance (eq) = -1.217e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 90 + Total H = 1.108701e+002 + Total O = 5.837529e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 8.835e-004 8.558e-004 -3.054 -3.068 -0.014 0.00 + OH- 1.350e-011 1.305e-011 -10.870 -10.884 -0.015 -3.60 + H2O 5.551e+001 9.750e-001 1.744 -0.011 0.000 17.96 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -120.520 -120.519 0.000 32.22 +C(4) 1.472e+000 + CO2 1.471e+000 1.471e+000 0.168 0.168 0.000 30.58 + HCO3- 8.835e-004 8.549e-004 -3.054 -3.068 -0.014 24.73 + CO3-2 6.276e-011 5.502e-011 -10.202 -10.260 -0.057 -3.25 +H(0) 6.734e-040 + H2 3.367e-040 3.368e-040 -39.473 -39.473 0.000 28.54 +O(0) 5.201e-014 + O2 2.600e-014 2.601e-014 -13.585 -13.585 0.000 30.20 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 142 atm) + + CH4(g) -117.82 -120.52 -2.70 CH4 + CO2(g) 1.58 0.17 -1.41 CO2 Pressure 141.1 atm, phi 0.359. + H2(g) -36.37 -39.47 -3.10 H2 + H2O(g) -1.47 -0.01 1.46 H2O Pressure 0.5 atm, phi 0.066. + O2(g) -10.60 -13.58 -2.98 O2 + + +Reaction step 23. + +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 176.48 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 4.86e-002 liters/mole + P * Vm / RT: 0.35071 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.25 1.758e+002 0.309 1.953e+001 2.049e+001 9.600e-001 +H2O(g) -0.17 6.691e-001 0.052 7.117e-002 7.798e-002 6.812e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.512e+000 1.510e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.055 Charge balance + pe = 16.266 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 351 + Density (g/cm3) = 1.02408 + Volume (L) = 1.11229 + Activity of water = 0.974 + Ionic strength = 9.109e-004 + Mass of water (kg) = 9.986e-001 + Total alkalinity (eq/kg) = 1.219e-009 + Total CO2 (mol/kg) = 1.512e+000 + Temperature (deg C) = 25.00 + Pressure (atm) = 176.48 + Electrical balance (eq) = -1.217e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 10 + Total H = 1.108565e+002 + Total O = 5.844853e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 9.109e-004 8.820e-004 -3.041 -3.055 -0.014 0.00 + OH- 1.349e-011 1.304e-011 -10.870 -10.885 -0.015 -3.48 + H2O 5.551e+001 9.743e-001 1.744 -0.011 0.000 17.93 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -130.090 -130.090 0.000 32.22 +C(4) 1.512e+000 + CO2 1.511e+000 1.512e+000 0.179 0.179 0.000 30.65 + HCO3- 9.109e-004 8.811e-004 -3.041 -3.055 -0.014 24.76 + CO3-2 6.532e-011 5.716e-011 -10.185 -10.243 -0.058 -2.98 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -41.880 -41.880 0.000 28.53 +O(0) 3.155e-009 + O2 1.577e-009 1.578e-009 -8.802 -8.802 0.000 30.15 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 176 atm) + + CH4(g) -127.42 -130.09 -2.67 CH4 + CO2(g) 1.57 0.18 -1.40 CO2 Pressure 175.8 atm, phi 0.309. + H2(g) -38.78 -41.88 -3.10 H2 + H2O(g) -1.46 -0.01 1.45 H2O Pressure 0.7 atm, phi 0.052. + O2(g) -5.80 -8.80 -3.00 O2 + + +Reaction step 24. + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 221.42 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 4.65e-002 liters/mole + P * Vm / RT: 0.42038 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.34 2.206e+002 0.269 2.049e+001 2.144e+001 9.538e-001 +H2O(g) -0.06 8.709e-001 0.041 7.798e-002 8.468e-002 6.698e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.559e+000 1.556e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.039 Charge balance + pe = 16.281 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 365 + Density (g/cm3) = 1.02642 + Volume (L) = 1.11382 + Activity of water = 0.973 + Ionic strength = 9.454e-004 + Mass of water (kg) = 9.985e-001 + Total alkalinity (eq/kg) = 1.219e-009 + Total CO2 (mol/kg) = 1.559e+000 + Temperature (deg C) = 25.00 + Pressure (atm) = 221.42 + Electrical balance (eq) = -1.217e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 19 + Total H = 1.108431e+002 + Total O = 5.853427e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 9.454e-004 9.150e-004 -3.024 -3.039 -0.014 0.00 + OH- 1.350e-011 1.304e-011 -10.870 -10.885 -0.015 -3.34 + H2O 5.551e+001 9.735e-001 1.744 -0.012 0.000 17.89 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -130.098 -130.098 0.000 32.22 +C(4) 1.559e+000 + CO2 1.558e+000 1.558e+000 0.193 0.193 0.000 30.75 + HCO3- 9.454e-004 9.139e-004 -3.024 -3.039 -0.015 24.81 + CO3-2 6.870e-011 5.999e-011 -10.163 -10.222 -0.059 -2.65 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -41.901 -41.901 0.000 28.51 +O(0) 3.155e-009 + O2 1.578e-009 1.578e-009 -8.802 -8.802 0.000 30.09 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 221 atm) + + CH4(g) -127.48 -130.10 -2.62 CH4 + CO2(g) 1.57 0.19 -1.38 CO2 Pressure 220.6 atm, phi 0.269. + H2(g) -38.80 -41.90 -3.10 H2 + H2O(g) -1.44 -0.01 1.43 H2O Pressure 0.9 atm, phi 0.041. + O2(g) -5.77 -8.80 -3.03 O2 + + +Reaction step 25. + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 278.60 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 4.45e-002 liters/mole + P * Vm / RT: 0.50649 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.44 2.775e+002 0.238 2.144e+001 2.239e+001 9.476e-001 +H2O(g) 0.05 1.129e+000 0.033 8.468e-002 9.110e-002 6.422e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.611e+000 1.609e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.019 Charge balance + pe = 16.299 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 381 + Density (g/cm3) = 1.02928 + Volume (L) = 1.11534 + Activity of water = 0.973 + Ionic strength = 9.887e-004 + Mass of water (kg) = 9.983e-001 + Total alkalinity (eq/kg) = 1.219e-009 + Total CO2 (mol/kg) = 1.611e+000 + Temperature (deg C) = 25.00 + Pressure (atm) = 278.60 + Electrical balance (eq) = -1.217e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 21 + Total H = 1.108302e+002 + Total O = 5.863266e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 9.887e-004 9.562e-004 -3.005 -3.019 -0.014 0.00 + OH- 1.353e-011 1.306e-011 -10.869 -10.884 -0.015 -3.15 + H2O 5.551e+001 9.726e-001 1.744 -0.012 0.000 17.85 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -130.110 -130.110 0.000 32.22 +C(4) 1.611e+000 + CO2 1.610e+000 1.611e+000 0.207 0.207 0.000 30.86 + HCO3- 9.887e-004 9.551e-004 -3.005 -3.020 -0.015 24.86 + CO3-2 7.313e-011 6.370e-011 -10.136 -10.196 -0.060 -2.24 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -41.928 -41.928 0.000 28.48 +O(0) 3.155e-009 + O2 1.578e-009 1.578e-009 -8.802 -8.802 0.000 30.02 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 279 atm) + + CH4(g) -127.54 -130.11 -2.57 CH4 + CO2(g) 1.57 0.21 -1.36 CO2 Pressure 277.5 atm, phi 0.238. + H2(g) -38.83 -41.93 -3.10 H2 + H2O(g) -1.43 -0.01 1.41 H2O Pressure 1.1 atm, phi 0.033. + O2(g) -5.73 -8.80 -3.07 O2 + + +Reaction step 26. + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 350.78 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 4.27e-002 liters/mole + P * Vm / RT: 0.61193 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.54 3.493e+002 0.215 2.239e+001 2.333e+001 9.416e-001 +H2O(g) 0.16 1.453e+000 0.027 9.110e-002 9.706e-002 5.959e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.670e+000 1.667e+000 + +----------------------------Description of solution---------------------------- + + pH = 2.997 Charge balance + pe = 16.320 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 402 + Density (g/cm3) = 1.03276 + Volume (L) = 1.11674 + Activity of water = 0.972 + Ionic strength = 1.043e-003 + Mass of water (kg) = 9.982e-001 + Total alkalinity (eq/kg) = 1.219e-009 + Total CO2 (mol/kg) = 1.670e+000 + Temperature (deg C) = 25.00 + Pressure (atm) = 350.78 + Electrical balance (eq) = -1.217e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 18 + Total H = 1.108183e+002 + Total O = 5.874341e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 1.043e-003 1.008e-003 -2.982 -2.997 -0.015 0.00 + OH- 1.360e-011 1.312e-011 -10.866 -10.882 -0.016 -2.93 + H2O 5.551e+001 9.716e-001 1.744 -0.013 0.000 17.79 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -130.127 -130.127 0.000 32.22 +C(4) 1.670e+000 + CO2 1.669e+000 1.669e+000 0.222 0.223 0.000 31.00 + HCO3- 1.043e-003 1.007e-003 -2.982 -2.997 -0.015 24.93 + CO3-2 7.896e-011 6.857e-011 -10.103 -10.164 -0.061 -1.73 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -41.961 -41.961 0.000 28.46 +O(0) 3.156e-009 + O2 1.578e-009 1.578e-009 -8.802 -8.802 0.000 29.93 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 351 atm) + + CH4(g) -127.63 -130.13 -2.50 CH4 + CO2(g) 1.56 0.22 -1.34 CO2 Pressure 349.3 atm, phi 0.215. + H2(g) -38.86 -41.96 -3.10 H2 + H2O(g) -1.40 -0.01 1.39 H2O Pressure 1.5 atm, phi 0.027. + O2(g) -5.69 -8.80 -3.11 O2 + + +Reaction step 27. + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 441.56 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 4.10e-002 liters/mole + P * Vm / RT: 0.74053 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.64 4.397e+002 0.199 2.333e+001 2.427e+001 9.364e-001 +H2O(g) 0.27 1.854e+000 0.023 9.706e-002 1.023e-001 5.280e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.734e+000 1.731e+000 + +----------------------------Description of solution---------------------------- + + pH = 2.969 Charge balance + pe = 16.346 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 428 + Density (g/cm3) = 1.03693 + Volume (L) = 1.11786 + Activity of water = 0.971 + Ionic strength = 1.111e-003 + Mass of water (kg) = 9.981e-001 + Total alkalinity (eq/kg) = 1.219e-009 + Total CO2 (mol/kg) = 1.734e+000 + Temperature (deg C) = 25.00 + Pressure (atm) = 441.56 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 25 + Total H = 1.108078e+002 + Total O = 5.886540e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 1.111e-003 1.073e-003 -2.954 -2.969 -0.015 0.00 + OH- 1.371e-011 1.321e-011 -10.863 -10.879 -0.016 -2.66 + H2O 5.551e+001 9.705e-001 1.744 -0.013 0.000 17.73 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -130.151 -130.151 0.000 32.22 +C(4) 1.734e+000 + CO2 1.733e+000 1.733e+000 0.239 0.239 0.000 31.16 + HCO3- 1.111e-003 1.072e-003 -2.954 -2.970 -0.016 25.01 + CO3-2 8.667e-011 7.498e-011 -10.062 -10.125 -0.063 -1.13 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -42.003 -42.002 0.000 28.42 +O(0) 3.156e-009 + O2 1.578e-009 1.578e-009 -8.802 -8.802 0.000 29.83 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 442 atm) + + CH4(g) -127.73 -130.15 -2.42 CH4 + CO2(g) 1.55 0.24 -1.31 CO2 Pressure 439.7 atm, phi 0.199. + H2(g) -38.90 -42.00 -3.10 H2 + H2O(g) -1.38 -0.01 1.36 H2O Pressure 1.9 atm, phi 0.023. + O2(g) -5.63 -8.80 -3.17 O2 + + +Reaction step 28. + +Using solution 1. +Using gas phase 1. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 555.67 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 3.95e-002 liters/mole + P * Vm / RT: 0.89740 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.74 5.533e+002 0.191 2.427e+001 2.520e+001 9.324e-001 +H2O(g) 0.37 2.342e+000 0.019 1.023e-001 1.067e-001 4.352e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.802e+000 1.798e+000 + +----------------------------Description of solution---------------------------- + + pH = 2.937 Charge balance + pe = 16.376 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 462 + Density (g/cm3) = 1.04192 + Volume (L) = 1.11847 + Activity of water = 0.969 + Ionic strength = 1.198e-003 + Mass of water (kg) = 9.981e-001 + Total alkalinity (eq/kg) = 1.218e-009 + Total CO2 (mol/kg) = 1.802e+000 + Temperature (deg C) = 25.00 + Pressure (atm) = 555.67 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 29 + Total H = 1.107991e+002 + Total O = 5.899627e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 1.198e-003 1.156e-003 -2.921 -2.937 -0.016 0.00 + OH- 1.387e-011 1.335e-011 -10.858 -10.875 -0.017 -2.34 + H2O 5.551e+001 9.693e-001 1.744 -0.014 0.000 17.65 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -130.184 -130.184 0.000 32.22 +C(4) 1.802e+000 + CO2 1.801e+000 1.801e+000 0.255 0.256 0.000 31.35 + HCO3- 1.198e-003 1.155e-003 -2.921 -2.938 -0.016 25.10 + CO3-2 9.696e-011 8.351e-011 -10.013 -10.078 -0.065 -0.41 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -42.055 -42.055 0.000 28.38 +O(0) 3.156e-009 + O2 1.578e-009 1.579e-009 -8.802 -8.802 0.000 29.70 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 556 atm) + + CH4(g) -127.87 -130.18 -2.32 CH4 + CO2(g) 1.54 0.26 -1.28 CO2 Pressure 553.3 atm, phi 0.191. + H2(g) -38.95 -42.05 -3.10 H2 + H2O(g) -1.34 -0.01 1.33 H2O Pressure 2.3 atm, phi 0.019. + O2(g) -5.56 -8.80 -3.24 O2 + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + + USE solution 1 + USE gas_phase 1 + USE reaction 1 + REACTION_TEMPERATURE 2 + 50 + USER_GRAPH 2 + -headings 50C + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass), +but is not in solution or other phases. +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 0.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 0.12 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 2.18e+002 liters/mole + P * Vm / RT: 0.99847 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) -99.99 0.000e+000 1.000 0.000e+000 0.000e+000 0.000e+000 +H2O(g) -0.92 1.216e-001 0.998 0.000e+000 4.591e-003 4.591e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Pure water + +----------------------------Description of solution---------------------------- + + pH = 6.632 Charge balance + pe = 9.262 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 0 + Density (g/cm3) = 0.98799 + Volume (L) = 1.01207 + Activity of water = 1.000 + Ionic strength = 2.341e-007 + Mass of water (kg) = 9.999e-001 + Total alkalinity (eq/kg) = 1.217e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 50.00 + Pressure (atm) = 0.12 + Electrical balance (eq) = -1.217e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.26 + Iterations = 17 + Total H = 1.110033e+002 + Total O = 5.550163e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 2.347e-007 2.346e-007 -6.629 -6.630 -0.000 -3.83 + H+ 2.335e-007 2.334e-007 -6.632 -6.632 -0.000 0.00 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.23 +H(0) 1.838e-035 + H2 9.189e-036 9.189e-036 -35.037 -35.037 0.000 28.59 +O(0) 2.744e-015 + O2 1.372e-015 1.372e-015 -14.863 -14.863 0.000 31.93 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(323 K, 0 atm) + + H2(g) -31.90 -35.04 -3.14 H2 + H2O(g) -0.92 -0.00 0.92 H2O Pressure 0.1 atm, phi 0.998. + O2(g) -11.83 -14.86 -3.03 O2 + + +Reaction step 2. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 17.01 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 1.44e+000 liters/mole + P * Vm / RT: 0.92377 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.23 1.687e+001 0.928 0.000e+000 6.887e-001 6.887e-001 +H2O(g) -0.85 1.398e-001 0.873 4.591e-003 5.709e-003 1.118e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 3.114e-001 3.113e-001 + +----------------------------Description of solution---------------------------- + + pH = 3.395 Charge balance + pe = 12.494 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 260 + Density (g/cm3) = 0.99447 + Volume (L) = 1.03458 + Activity of water = 0.995 + Ionic strength = 4.121e-004 + Mass of water (kg) = 9.999e-001 + Total alkalinity (eq/kg) = 1.216e-009 + Total CO2 (mol/kg) = 3.114e-001 + Temperature (deg C) = 50.00 + Pressure (atm) = 17.01 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 34 + Total H = 1.110010e+002 + Total O = 5.612319e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 4.121e-004 4.025e-004 -3.385 -3.395 -0.010 0.00 + OH- 1.405e-010 1.371e-010 -9.852 -9.863 -0.011 -3.83 + H2O 5.551e+001 9.947e-001 1.744 -0.002 0.000 18.22 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -106.478 -106.478 0.000 32.22 +C(4) 3.114e-001 + CO2 3.110e-001 3.110e-001 -0.507 -0.507 0.000 25.53 + HCO3- 4.121e-004 4.023e-004 -3.385 -3.395 -0.010 25.67 + CO3-2 7.496e-011 6.807e-011 -10.125 -10.167 -0.042 -3.34 +H(0) 1.842e-035 + H2 9.211e-036 9.212e-036 -35.036 -35.036 0.000 28.58 +O(0) 2.617e-015 + O2 1.309e-015 1.309e-015 -14.883 -14.883 0.000 31.89 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(323 K, 17 atm) + + CH4(g) -103.51 -106.48 -2.97 CH4 + CO2(g) 1.18 -0.51 -1.69 CO2 Pressure 16.9 atm, phi 0.928. + H2(g) -31.90 -35.04 -3.14 H2 + H2O(g) -0.91 -0.00 0.91 H2O Pressure 0.1 atm, phi 0.873. + O2(g) -11.84 -14.88 -3.04 O2 + + +Reaction step 3. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 32.76 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 6.87e-001 liters/mole + P * Vm / RT: 0.84874 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.51 3.260e+001 0.864 6.887e-001 1.448e+000 7.598e-001 +H2O(g) -0.79 1.613e-001 0.762 5.709e-003 7.169e-003 1.460e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.516e-001 5.516e-001 + +----------------------------Description of solution---------------------------- + + pH = 3.269 Charge balance + pe = 12.741 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 348 + Density (g/cm3) = 0.99943 + Volume (L) = 1.05177 + Activity of water = 0.991 + Ionic strength = 5.525e-004 + Mass of water (kg) = 9.999e-001 + Total alkalinity (eq/kg) = 1.216e-009 + Total CO2 (mol/kg) = 5.516e-001 + Temperature (deg C) = 50.00 + Pressure (atm) = 32.76 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 25 + Total H = 1.109981e+002 + Total O = 5.660216e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 5.525e-004 5.377e-004 -3.258 -3.269 -0.012 0.00 + OH- 1.065e-010 1.035e-010 -9.973 -9.985 -0.012 -3.84 + H2O 5.551e+001 9.906e-001 1.744 -0.004 0.000 18.21 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -107.208 -107.208 0.000 32.22 +C(4) 5.516e-001 + CO2 5.511e-001 5.511e-001 -0.259 -0.259 0.000 25.68 + HCO3- 5.525e-004 5.374e-004 -3.258 -3.270 -0.012 25.70 + CO3-2 7.735e-011 6.923e-011 -10.112 -10.160 -0.048 -3.20 +H(0) 1.036e-035 + H2 5.179e-036 5.179e-036 -35.286 -35.286 0.000 28.57 +O(0) 7.959e-015 + O2 3.979e-015 3.980e-015 -14.400 -14.400 0.000 31.85 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(323 K, 33 atm) + + CH4(g) -104.25 -107.21 -2.96 CH4 + CO2(g) 1.43 -0.26 -1.68 CO2 Pressure 32.6 atm, phi 0.864. + H2(g) -32.15 -35.29 -3.14 H2 + H2O(g) -0.91 -0.00 0.91 H2O Pressure 0.2 atm, phi 0.762. + O2(g) -11.35 -14.40 -3.05 O2 + + +Reaction step 4. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 46.91 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 4.39e-001 liters/mole + P * Vm / RT: 0.77598 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.67 4.672e+001 0.809 1.448e+000 2.270e+000 8.220e-001 +H2O(g) -0.73 1.860e-001 0.665 7.169e-003 9.040e-003 1.871e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 7.297e-001 7.295e-001 + +----------------------------Description of solution---------------------------- + + pH = 3.207 Charge balance + pe = 12.814 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 402 + Density (g/cm3) = 1.00312 + Volume (L) = 1.06438 + Activity of water = 0.988 + Ionic strength = 6.388e-004 + Mass of water (kg) = 9.998e-001 + Total alkalinity (eq/kg) = 1.216e-009 + Total CO2 (mol/kg) = 7.297e-001 + Temperature (deg C) = 50.00 + Pressure (atm) = 46.91 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 20 + Total H = 1.109944e+002 + Total O = 5.695624e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 6.388e-004 6.207e-004 -3.195 -3.207 -0.013 0.00 + OH- 9.326e-011 9.049e-011 -10.030 -10.043 -0.013 -3.86 + H2O 5.551e+001 9.876e-001 1.744 -0.005 0.000 18.20 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -107.182 -107.182 0.000 32.22 +C(4) 7.297e-001 + CO2 7.290e-001 7.291e-001 -0.137 -0.137 0.000 25.82 + HCO3- 6.388e-004 6.201e-004 -3.195 -3.208 -0.013 25.72 + CO3-2 7.915e-011 7.029e-011 -10.102 -10.153 -0.052 -3.07 +H(0) 9.693e-036 + H2 4.847e-036 4.847e-036 -35.315 -35.314 0.000 28.57 +O(0) 8.780e-015 + O2 4.390e-015 4.391e-015 -14.358 -14.357 0.000 31.82 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(323 K, 47 atm) + + CH4(g) -104.24 -107.18 -2.94 CH4 + CO2(g) 1.54 -0.14 -1.68 CO2 Pressure 46.7 atm, phi 0.809. + H2(g) -32.18 -35.31 -3.14 H2 + H2O(g) -0.91 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.665. + O2(g) -11.30 -14.36 -3.06 O2 + + +Reaction step 5. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 59.16 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 3.17e-001 liters/mole + P * Vm / RT: 0.70724 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.77 5.895e+001 0.763 2.270e+000 3.143e+000 8.727e-001 +H2O(g) -0.67 2.136e-001 0.583 9.040e-003 1.139e-002 2.350e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 8.571e-001 8.569e-001 + +----------------------------Description of solution---------------------------- + + pH = 3.171 Charge balance + pe = 12.830 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 438 + Density (g/cm3) = 1.00578 + Volume (L) = 1.07329 + Activity of water = 0.985 + Ionic strength = 6.954e-004 + Mass of water (kg) = 9.998e-001 + Total alkalinity (eq/kg) = 1.217e-009 + Total CO2 (mol/kg) = 8.571e-001 + Temperature (deg C) = 50.00 + Pressure (atm) = 59.16 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 21 + Total H = 1.109897e+002 + Total O = 5.720858e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 6.954e-004 6.749e-004 -3.158 -3.171 -0.013 0.00 + OH- 8.656e-011 8.388e-011 -10.063 -10.076 -0.014 -3.87 + H2O 5.551e+001 9.854e-001 1.744 -0.006 0.000 18.19 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -106.955 -106.955 0.000 32.22 +C(4) 8.571e-001 + CO2 8.564e-001 8.565e-001 -0.067 -0.067 0.000 25.93 + HCO3- 6.954e-004 6.743e-004 -3.158 -3.171 -0.013 25.74 + CO3-2 8.058e-011 7.121e-011 -10.094 -10.147 -0.054 -2.97 +H(0) 1.051e-035 + H2 5.256e-036 5.257e-036 -35.279 -35.279 0.000 28.56 +O(0) 7.255e-015 + O2 3.628e-015 3.628e-015 -14.440 -14.440 0.000 31.79 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(323 K, 59 atm) + + CH4(g) -104.02 -106.95 -2.93 CH4 + CO2(g) 1.61 -0.07 -1.68 CO2 Pressure 58.9 atm, phi 0.763. + H2(g) -32.14 -35.28 -3.14 H2 + H2O(g) -0.90 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.583. + O2(g) -11.38 -14.44 -3.06 O2 + + +Reaction step 6. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 69.46 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 2.46e-001 liters/mole + P * Vm / RT: 0.64379 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.84 6.921e+001 0.724 3.143e+000 4.054e+000 9.112e-001 +H2O(g) -0.61 2.438e-001 0.513 1.139e-002 1.428e-002 2.890e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 9.459e-001 9.456e-001 + +----------------------------Description of solution---------------------------- + + pH = 3.148 Charge balance + pe = 2.287 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 462 + Density (g/cm3) = 1.00768 + Volume (L) = 1.07942 + Activity of water = 0.984 + Ionic strength = 7.333e-004 + Mass of water (kg) = 9.997e-001 + Total alkalinity (eq/kg) = 1.217e-009 + Total CO2 (mol/kg) = 9.459e-001 + Temperature (deg C) = 50.00 + Pressure (atm) = 69.46 + Electrical balance (eq) = -1.217e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 38 + Total H = 1.109839e+002 + Total O = 5.738322e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 7.333e-004 7.111e-004 -3.135 -3.148 -0.013 0.00 + OH- 8.280e-011 8.018e-011 -10.082 -10.096 -0.014 -3.88 + H2O 5.551e+001 9.839e-001 1.744 -0.007 0.000 18.18 +C(-4) 4.077e-023 + CH4 4.077e-023 4.078e-023 -22.390 -22.390 0.000 32.22 +C(4) 9.459e-001 + CO2 9.452e-001 9.453e-001 -0.024 -0.024 0.000 26.03 + HCO3- 7.333e-004 7.104e-004 -3.135 -3.148 -0.014 25.75 + CO3-2 8.172e-011 7.199e-011 -10.088 -10.143 -0.055 -2.89 +H(0) 1.409e-014 + H2 7.045e-015 7.046e-015 -14.152 -14.152 0.000 28.55 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -56.705 -56.705 0.000 31.77 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(323 K, 69 atm) + + CH4(g) -19.47 -22.39 -2.92 CH4 + CO2(g) 1.65 -0.02 -1.67 CO2 Pressure 69.2 atm, phi 0.724. + H2(g) -11.02 -14.15 -3.14 H2 + H2O(g) -0.90 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.513. + O2(g) -53.63 -56.70 -3.07 O2 + + +Reaction step 7. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 77.92 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 2.00e-001 liters/mole + P * Vm / RT: 0.58640 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.89 7.765e+001 0.693 4.054e+000 4.993e+000 9.391e-001 +H2O(g) -0.56 2.762e-001 0.455 1.428e-002 1.776e-002 3.484e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.007e+000 1.007e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.133 Charge balance + pe = 2.340 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 478 + Density (g/cm3) = 1.00901 + Volume (L) = 1.08355 + Activity of water = 0.983 + Ionic strength = 7.588e-004 + Mass of water (kg) = 9.997e-001 + Total alkalinity (eq/kg) = 1.217e-009 + Total CO2 (mol/kg) = 1.007e+000 + Temperature (deg C) = 50.00 + Pressure (atm) = 77.92 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 31 + Total H = 1.109769e+002 + Total O = 5.750161e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 7.588e-004 7.355e-004 -3.120 -3.133 -0.014 0.00 + OH- 8.057e-011 7.798e-011 -10.094 -10.108 -0.014 -3.89 + H2O 5.551e+001 9.829e-001 1.744 -0.008 0.000 18.17 +C(-4) 2.117e-023 + CH4 2.117e-023 2.117e-023 -22.674 -22.674 0.000 32.22 +C(4) 1.007e+000 + CO2 1.006e+000 1.006e+000 0.003 0.003 0.000 26.11 + HCO3- 7.588e-004 7.348e-004 -3.120 -3.134 -0.014 25.77 + CO3-2 8.262e-011 7.264e-011 -10.083 -10.139 -0.056 -2.82 +H(0) 1.170e-014 + H2 5.850e-015 5.852e-015 -14.233 -14.233 0.000 28.55 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -56.552 -56.552 0.000 31.75 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(323 K, 78 atm) + + CH4(g) -19.76 -22.67 -2.92 CH4 + CO2(g) 1.67 0.00 -1.67 CO2 Pressure 77.6 atm, phi 0.693. + H2(g) -11.10 -14.23 -3.14 H2 + H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.455. + O2(g) -53.48 -56.55 -3.08 O2 + + +Reaction step 8. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 84.81 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 1.67e-001 liters/mole + P * Vm / RT: 0.53543 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.93 8.450e+001 0.668 4.993e+000 5.952e+000 9.582e-001 +H2O(g) -0.51 3.108e-001 0.406 1.776e-002 2.189e-002 4.125e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.049e+000 1.048e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.124 Charge balance + pe = 2.330 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 488 + Density (g/cm3) = 1.00995 + Volume (L) = 1.08631 + Activity of water = 0.982 + Ionic strength = 7.764e-004 + Mass of water (kg) = 9.996e-001 + Total alkalinity (eq/kg) = 1.217e-009 + Total CO2 (mol/kg) = 1.049e+000 + Temperature (deg C) = 50.00 + Pressure (atm) = 84.81 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 35 + Total H = 1.109687e+002 + Total O = 5.758104e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 7.764e-004 7.523e-004 -3.110 -3.124 -0.014 0.00 + OH- 7.920e-011 7.662e-011 -10.101 -10.116 -0.014 -3.90 + H2O 5.551e+001 9.822e-001 1.744 -0.008 0.000 18.17 +C(-4) 3.171e-023 + CH4 3.171e-023 3.172e-023 -22.499 -22.499 0.000 32.22 +C(4) 1.049e+000 + CO2 1.048e+000 1.048e+000 0.020 0.020 0.000 26.18 + HCO3- 7.764e-004 7.515e-004 -3.110 -3.124 -0.014 25.78 + CO3-2 8.333e-011 7.317e-011 -10.079 -10.136 -0.056 -2.76 +H(0) 1.275e-014 + H2 6.375e-015 6.376e-015 -14.196 -14.195 0.000 28.55 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -56.633 -56.633 0.000 31.74 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(323 K, 85 atm) + + CH4(g) -19.59 -22.50 -2.91 CH4 + CO2(g) 1.69 0.02 -1.67 CO2 Pressure 84.5 atm, phi 0.668. + H2(g) -11.06 -14.20 -3.14 H2 + H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.406. + O2(g) -53.55 -56.63 -3.08 O2 + + +Reaction step 9. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 90.48 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 1.44e-001 liters/mole + P * Vm / RT: 0.49099 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.95 9.013e+001 0.648 5.952e+000 6.922e+000 9.708e-001 +H2O(g) -0.46 3.475e-001 0.365 2.189e-002 2.669e-002 4.804e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.078e+000 1.078e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.117 Charge balance + pe = 2.454 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 496 + Density (g/cm3) = 1.01063 + Volume (L) = 1.08818 + Activity of water = 0.982 + Ionic strength = 7.887e-004 + Mass of water (kg) = 9.995e-001 + Total alkalinity (eq/kg) = 1.216e-009 + Total CO2 (mol/kg) = 1.078e+000 + Temperature (deg C) = 50.00 + Pressure (atm) = 90.48 + Electrical balance (eq) = -1.215e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 31 + Total H = 1.109590e+002 + Total O = 5.763458e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 7.887e-004 7.641e-004 -3.103 -3.117 -0.014 0.00 + OH- 7.832e-011 7.576e-011 -10.106 -10.121 -0.014 -3.90 + H2O 5.551e+001 9.817e-001 1.744 -0.008 0.000 18.16 +C(-4) 3.740e-024 + CH4 3.740e-024 3.741e-024 -23.427 -23.427 0.000 32.22 +C(4) 1.078e+000 + CO2 1.077e+000 1.077e+000 0.032 0.032 0.000 26.23 + HCO3- 7.887e-004 7.633e-004 -3.103 -3.117 -0.014 25.78 + CO3-2 8.391e-011 7.361e-011 -10.076 -10.133 -0.057 -2.72 +H(0) 7.390e-015 + H2 3.695e-015 3.695e-015 -14.432 -14.432 0.000 28.54 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -56.164 -56.164 0.000 31.72 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(323 K, 90 atm) + + CH4(g) -20.52 -23.43 -2.90 CH4 + CO2(g) 1.70 0.03 -1.66 CO2 Pressure 90.1 atm, phi 0.648. + H2(g) -11.30 -14.43 -3.14 H2 + H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.365. + O2(g) -53.08 -56.16 -3.08 O2 + + +Reaction step 10. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 95.31 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 1.26e-001 liters/mole + P * Vm / RT: 0.45304 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.98 9.492e+001 0.630 6.922e+000 7.901e+000 9.787e-001 +H2O(g) -0.41 3.869e-001 0.328 2.669e-002 3.221e-002 5.513e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.100e+000 1.099e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.112 Charge balance + pe = 12.846 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 502 + Density (g/cm3) = 1.01115 + Volume (L) = 1.08948 + Activity of water = 0.981 + Ionic strength = 7.979e-004 + Mass of water (kg) = 9.994e-001 + Total alkalinity (eq/kg) = 1.216e-009 + Total CO2 (mol/kg) = 1.100e+000 + Temperature (deg C) = 50.00 + Pressure (atm) = 95.31 + Electrical balance (eq) = -1.215e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 55 + Total H = 1.109480e+002 + Total O = 5.767171e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 7.979e-004 7.729e-004 -3.098 -3.112 -0.014 0.00 + OH- 7.773e-011 7.517e-011 -10.109 -10.124 -0.015 -3.91 + H2O 5.551e+001 9.813e-001 1.744 -0.008 0.000 18.16 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -106.520 -106.520 0.000 32.22 +C(4) 1.100e+000 + CO2 1.099e+000 1.099e+000 0.041 0.041 0.000 26.27 + HCO3- 7.979e-004 7.721e-004 -3.098 -3.112 -0.014 25.79 + CO3-2 8.440e-011 7.398e-011 -10.074 -10.131 -0.057 -2.68 +H(0) 1.235e-035 + H2 6.177e-036 6.178e-036 -35.209 -35.209 0.000 28.54 +O(0) 4.850e-015 + O2 2.425e-015 2.425e-015 -14.615 -14.615 0.000 31.71 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(323 K, 95 atm) + + CH4(g) -103.62 -106.52 -2.90 CH4 + CO2(g) 1.70 0.04 -1.66 CO2 Pressure 94.9 atm, phi 0.630. + H2(g) -32.07 -35.21 -3.14 H2 + H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.4 atm, phi 0.328. + O2(g) -11.53 -14.62 -3.09 O2 + + +Reaction step 11. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 99.73 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 1.12e-001 liters/mole + P * Vm / RT: 0.42149 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.00 9.930e+001 0.614 7.901e+000 8.884e+000 9.831e-001 +H2O(g) -0.37 4.297e-001 0.296 3.221e-002 3.845e-002 6.244e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.117e+000 1.116e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.108 Charge balance + pe = 13.248 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 507 + Density (g/cm3) = 1.01158 + Volume (L) = 1.09046 + Activity of water = 0.981 + Ionic strength = 8.053e-004 + Mass of water (kg) = 9.993e-001 + Total alkalinity (eq/kg) = 1.216e-009 + Total CO2 (mol/kg) = 1.117e+000 + Temperature (deg C) = 50.00 + Pressure (atm) = 99.73 + Electrical balance (eq) = -1.215e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 88 + Total H = 1.109355e+002 + Total O = 5.769920e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 8.053e-004 7.800e-004 -3.094 -3.108 -0.014 0.00 + OH- 7.730e-011 7.474e-011 -10.112 -10.126 -0.015 -3.91 + H2O 5.551e+001 9.810e-001 1.744 -0.008 0.000 18.16 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -109.700 -109.700 0.000 32.22 +C(4) 1.117e+000 + CO2 1.116e+000 1.116e+000 0.048 0.048 0.000 26.31 + HCO3- 8.053e-004 7.792e-004 -3.094 -3.108 -0.014 25.80 + CO3-2 8.483e-011 7.433e-011 -10.071 -10.129 -0.057 -2.65 +H(0) 1.966e-036 + H2 9.832e-037 9.833e-037 -36.007 -36.007 0.000 28.54 +O(0) 1.897e-013 + O2 9.483e-014 9.485e-014 -13.023 -13.023 0.000 31.70 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(323 K, 100 atm) + + CH4(g) -106.80 -109.70 -2.90 CH4 + CO2(g) 1.71 0.05 -1.66 CO2 Pressure 99.3 atm, phi 0.614. + H2(g) -32.87 -36.01 -3.14 H2 + H2O(g) -0.89 -0.01 0.89 H2O Pressure 0.4 atm, phi 0.296. + O2(g) -9.93 -13.02 -3.09 O2 + + +Reaction step 12. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 104.19 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 1.01e-001 liters/mole + P * Vm / RT: 0.39627 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.02 1.037e+002 0.599 8.884e+000 9.869e+000 9.852e-001 +H2O(g) -0.32 4.774e-001 0.268 3.845e-002 4.543e-002 6.985e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.131e+000 1.131e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.104 Charge balance + pe = 13.258 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 511 + Density (g/cm3) = 1.01198 + Volume (L) = 1.09127 + Activity of water = 0.981 + Ionic strength = 8.120e-004 + Mass of water (kg) = 9.992e-001 + Total alkalinity (eq/kg) = 1.216e-009 + Total CO2 (mol/kg) = 1.131e+000 + Temperature (deg C) = 50.00 + Pressure (atm) = 104.19 + Electrical balance (eq) = -1.215e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 35 + Total H = 1.109216e+002 + Total O = 5.772189e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 8.120e-004 7.864e-004 -3.090 -3.104 -0.014 0.00 + OH- 7.694e-011 7.439e-011 -10.114 -10.128 -0.015 -3.92 + H2O 5.551e+001 9.808e-001 1.744 -0.008 0.000 18.15 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -109.749 -109.749 0.000 32.22 +C(4) 1.131e+000 + CO2 1.131e+000 1.131e+000 0.053 0.053 0.000 26.35 + HCO3- 8.120e-004 7.855e-004 -3.090 -3.105 -0.014 25.80 + CO3-2 8.527e-011 7.467e-011 -10.069 -10.127 -0.058 -2.61 +H(0) 1.899e-036 + H2 9.497e-037 9.498e-037 -36.022 -36.022 0.000 28.54 +O(0) 2.014e-013 + O2 1.007e-013 1.007e-013 -12.997 -12.997 0.000 31.69 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(323 K, 104 atm) + + CH4(g) -106.86 -109.75 -2.89 CH4 + CO2(g) 1.71 0.05 -1.66 CO2 Pressure 103.7 atm, phi 0.599. + H2(g) -32.89 -36.02 -3.14 H2 + H2O(g) -0.89 -0.01 0.89 H2O Pressure 0.5 atm, phi 0.268. + O2(g) -9.91 -13.00 -3.09 O2 + + +Reaction step 13. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 109.15 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 9.17e-002 liters/mole + P * Vm / RT: 0.37734 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.04 1.086e+002 0.582 9.869e+000 1.085e+001 9.855e-001 +H2O(g) -0.27 5.319e-001 0.241 4.543e-002 5.316e-002 7.726e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.146e+000 1.145e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.101 Charge balance + pe = 13.260 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 515 + Density (g/cm3) = 1.01238 + Volume (L) = 1.09203 + Activity of water = 0.981 + Ionic strength = 8.188e-004 + Mass of water (kg) = 9.990e-001 + Total alkalinity (eq/kg) = 1.217e-009 + Total CO2 (mol/kg) = 1.146e+000 + Temperature (deg C) = 50.00 + Pressure (atm) = 109.15 + Electrical balance (eq) = -1.215e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 35 + Total H = 1.109061e+002 + Total O = 5.774322e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 8.188e-004 7.928e-004 -3.087 -3.101 -0.014 0.00 + OH- 7.662e-011 7.407e-011 -10.116 -10.130 -0.015 -3.92 + H2O 5.551e+001 9.805e-001 1.744 -0.009 0.000 18.15 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -109.734 -109.733 0.000 32.22 +C(4) 1.146e+000 + CO2 1.145e+000 1.146e+000 0.059 0.059 0.000 26.40 + HCO3- 8.188e-004 7.920e-004 -3.087 -3.101 -0.014 25.81 + CO3-2 8.576e-011 7.506e-011 -10.067 -10.125 -0.058 -2.57 +H(0) 1.903e-036 + H2 9.517e-037 9.519e-037 -36.021 -36.021 0.000 28.54 +O(0) 1.985e-013 + O2 9.923e-014 9.925e-014 -13.003 -13.003 0.000 31.68 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(323 K, 109 atm) + + CH4(g) -106.85 -109.73 -2.89 CH4 + CO2(g) 1.72 0.06 -1.66 CO2 Pressure 108.6 atm, phi 0.582. + H2(g) -32.89 -36.02 -3.14 H2 + H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.5 atm, phi 0.241. + O2(g) -9.91 -13.00 -3.09 O2 + + +Reaction step 14. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 115.11 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 8.40e-002 liters/mole + P * Vm / RT: 0.36473 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.06 1.145e+002 0.563 1.085e+001 1.184e+001 9.845e-001 +H2O(g) -0.22 5.959e-001 0.216 5.316e-002 6.161e-002 8.453e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.162e+000 1.161e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.097 Charge balance + pe = 13.265 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 520 + Density (g/cm3) = 1.01284 + Volume (L) = 1.09282 + Activity of water = 0.980 + Ionic strength = 8.262e-004 + Mass of water (kg) = 9.989e-001 + Total alkalinity (eq/kg) = 1.217e-009 + Total CO2 (mol/kg) = 1.162e+000 + Temperature (deg C) = 50.00 + Pressure (atm) = 115.11 + Electrical balance (eq) = -1.215e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 34 + Total H = 1.108892e+002 + Total O = 5.776576e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 8.262e-004 7.999e-004 -3.083 -3.097 -0.014 0.00 + OH- 7.632e-011 7.376e-011 -10.117 -10.132 -0.015 -3.93 + H2O 5.551e+001 9.802e-001 1.744 -0.009 0.000 18.14 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -109.739 -109.739 0.000 32.22 +C(4) 1.162e+000 + CO2 1.161e+000 1.161e+000 0.065 0.065 0.000 26.45 + HCO3- 8.262e-004 7.990e-004 -3.083 -3.097 -0.015 25.82 + CO3-2 8.634e-011 7.553e-011 -10.064 -10.122 -0.058 -2.53 +H(0) 1.883e-036 + H2 9.414e-037 9.416e-037 -36.026 -36.026 0.000 28.53 +O(0) 2.003e-013 + O2 1.002e-013 1.002e-013 -12.999 -12.999 0.000 31.67 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(323 K, 115 atm) + + CH4(g) -106.86 -109.74 -2.88 CH4 + CO2(g) 1.72 0.06 -1.66 CO2 Pressure 114.5 atm, phi 0.563. + H2(g) -32.89 -36.03 -3.14 H2 + H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.6 atm, phi 0.216. + O2(g) -9.90 -13.00 -3.10 O2 + + +Reaction step 15. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 122.59 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 7.76e-002 liters/mole + P * Vm / RT: 0.35858 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.09 1.219e+002 0.541 1.184e+001 1.282e+001 9.826e-001 +H2O(g) -0.17 6.729e-001 0.192 6.161e-002 7.076e-002 9.149e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.180e+000 1.178e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.093 Charge balance + pe = 13.271 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 525 + Density (g/cm3) = 1.01337 + Volume (L) = 1.09368 + Activity of water = 0.980 + Ionic strength = 8.347e-004 + Mass of water (kg) = 9.987e-001 + Total alkalinity (eq/kg) = 1.217e-009 + Total CO2 (mol/kg) = 1.180e+000 + Temperature (deg C) = 50.00 + Pressure (atm) = 122.59 + Electrical balance (eq) = -1.215e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 29 + Total H = 1.108709e+002 + Total O = 5.779145e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 8.347e-004 8.080e-004 -3.078 -3.093 -0.014 0.00 + OH- 7.601e-011 7.345e-011 -10.119 -10.134 -0.015 -3.93 + H2O 5.551e+001 9.799e-001 1.744 -0.009 0.000 18.14 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -109.756 -109.756 0.000 32.22 +C(4) 1.180e+000 + CO2 1.179e+000 1.179e+000 0.071 0.071 0.000 26.52 + HCO3- 8.347e-004 8.072e-004 -3.078 -3.093 -0.015 25.83 + CO3-2 8.706e-011 7.612e-011 -10.060 -10.119 -0.058 -2.47 +H(0) 1.848e-036 + H2 9.239e-037 9.241e-037 -36.034 -36.034 0.000 28.53 +O(0) 2.048e-013 + O2 1.024e-013 1.024e-013 -12.990 -12.990 0.000 31.65 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(323 K, 123 atm) + + CH4(g) -106.88 -109.76 -2.87 CH4 + CO2(g) 1.73 0.07 -1.65 CO2 Pressure 121.9 atm, phi 0.541. + H2(g) -32.90 -36.03 -3.14 H2 + H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.7 atm, phi 0.192. + O2(g) -9.89 -12.99 -3.10 O2 + + +Reaction step 16. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 132.19 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 7.20e-002 liters/mole + P * Vm / RT: 0.35909 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.12 1.314e+002 0.516 1.282e+001 1.380e+001 9.799e-001 +H2O(g) -0.12 7.671e-001 0.170 7.076e-002 8.056e-002 9.798e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.200e+000 1.198e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.087 Charge balance + pe = 13.270 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 531 + Density (g/cm3) = 1.01401 + Volume (L) = 1.09466 + Activity of water = 0.980 + Ionic strength = 8.449e-004 + Mass of water (kg) = 9.985e-001 + Total alkalinity (eq/kg) = 1.217e-009 + Total CO2 (mol/kg) = 1.200e+000 + Temperature (deg C) = 50.00 + Pressure (atm) = 132.19 + Electrical balance (eq) = -1.215e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 22 + Total H = 1.108513e+002 + Total O = 5.782185e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 8.449e-004 8.177e-004 -3.073 -3.087 -0.014 0.00 + OH- 7.569e-011 7.314e-011 -10.121 -10.136 -0.015 -3.94 + H2O 5.551e+001 9.796e-001 1.744 -0.009 0.000 18.13 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -109.703 -109.703 0.000 32.22 +C(4) 1.200e+000 + CO2 1.199e+000 1.199e+000 0.079 0.079 0.000 26.61 + HCO3- 8.449e-004 8.168e-004 -3.073 -3.088 -0.015 25.84 + CO3-2 8.799e-011 7.688e-011 -10.056 -10.114 -0.059 -2.40 +H(0) 1.884e-036 + H2 9.419e-037 9.421e-037 -36.026 -36.026 0.000 28.53 +O(0) 1.933e-013 + O2 9.664e-014 9.665e-014 -13.015 -13.015 0.000 31.63 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(323 K, 132 atm) + + CH4(g) -106.84 -109.70 -2.87 CH4 + CO2(g) 1.73 0.08 -1.65 CO2 Pressure 131.4 atm, phi 0.516. + H2(g) -32.89 -36.03 -3.14 H2 + H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.8 atm, phi 0.170. + O2(g) -9.91 -13.01 -3.11 O2 + + +Reaction step 17. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 144.55 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 6.73e-002 liters/mole + P * Vm / RT: 0.36659 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.16 1.437e+002 0.488 1.380e+001 1.478e+001 9.766e-001 +H2O(g) -0.05 8.840e-001 0.148 8.056e-002 9.094e-002 1.038e-002 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.224e+000 1.221e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.081 Charge balance + pe = 13.276 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 539 + Density (g/cm3) = 1.01478 + Volume (L) = 1.09578 + Activity of water = 0.979 + Ionic strength = 8.571e-004 + Mass of water (kg) = 9.983e-001 + Total alkalinity (eq/kg) = 1.218e-009 + Total CO2 (mol/kg) = 1.224e+000 + Temperature (deg C) = 50.00 + Pressure (atm) = 144.55 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 61 + Total H = 1.108306e+002 + Total O = 5.785824e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 8.571e-004 8.294e-004 -3.067 -3.081 -0.014 0.00 + OH- 7.538e-011 7.282e-011 -10.123 -10.138 -0.015 -3.96 + H2O 5.551e+001 9.792e-001 1.744 -0.009 0.000 18.12 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -109.697 -109.697 0.000 32.22 +C(4) 1.224e+000 + CO2 1.223e+000 1.223e+000 0.087 0.087 0.000 26.72 + HCO3- 8.571e-004 8.285e-004 -3.067 -3.082 -0.015 25.86 + CO3-2 8.920e-011 7.786e-011 -10.050 -10.109 -0.059 -2.30 +H(0) 1.865e-036 + H2 9.325e-037 9.327e-037 -36.030 -36.030 0.000 28.52 +O(0) 1.923e-013 + O2 9.614e-014 9.616e-014 -13.017 -13.017 0.000 31.61 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(323 K, 145 atm) + + CH4(g) -106.84 -109.70 -2.85 CH4 + CO2(g) 1.73 0.09 -1.65 CO2 Pressure 143.7 atm, phi 0.488. + H2(g) -32.89 -36.03 -3.14 H2 + H2O(g) -0.88 -0.01 0.87 H2O Pressure 0.9 atm, phi 0.148. + O2(g) -9.90 -13.02 -3.12 O2 + + +Reaction step 18. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 160.38 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 6.31e-002 liters/mole + P * Vm / RT: 0.38152 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.20 1.594e+002 0.457 1.478e+001 1.575e+001 9.728e-001 +H2O(g) 0.01 1.030e+000 0.129 9.094e-002 1.018e-001 1.087e-002 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.251e+000 1.249e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.074 Charge balance + pe = 13.282 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 548 + Density (g/cm3) = 1.01572 + Volume (L) = 1.09707 + Activity of water = 0.979 + Ionic strength = 8.719e-004 + Mass of water (kg) = 9.982e-001 + Total alkalinity (eq/kg) = 1.225e-009 + Total CO2 (mol/kg) = 1.251e+000 + Temperature (deg C) = 50.00 + Pressure (atm) = 160.38 + Electrical balance (eq) = -1.223e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 55 + Total H = 1.108088e+002 + Total O = 5.790177e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 8.719e-004 8.435e-004 -3.060 -3.074 -0.014 0.00 + OH- 7.509e-011 7.252e-011 -10.124 -10.140 -0.015 -3.97 + H2O 5.551e+001 9.787e-001 1.744 -0.009 0.000 18.11 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -109.691 -109.691 0.000 32.22 +C(4) 1.251e+000 + CO2 1.250e+000 1.250e+000 0.097 0.097 0.000 26.86 + HCO3- 8.719e-004 8.426e-004 -3.060 -3.074 -0.015 25.88 + CO3-2 9.074e-011 7.913e-011 -10.042 -10.102 -0.059 -2.18 +H(0) 1.840e-036 + H2 9.202e-037 9.204e-037 -36.036 -36.036 0.000 28.51 +O(0) 1.912e-013 + O2 9.560e-014 9.562e-014 -13.020 -13.019 0.000 31.58 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(323 K, 160 atm) + + CH4(g) -106.85 -109.69 -2.84 CH4 + CO2(g) 1.74 0.10 -1.64 CO2 Pressure 159.4 atm, phi 0.457. + H2(g) -32.90 -36.04 -3.14 H2 + H2O(g) -0.88 -0.01 0.87 H2O Pressure 1.0 atm, phi 0.129. + O2(g) -9.89 -13.02 -3.12 O2 + + +Reaction step 19. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 180.54 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 5.94e-002 liters/mole + P * Vm / RT: 0.40446 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.25 1.793e+002 0.426 1.575e+001 1.672e+001 9.686e-001 +H2O(g) 0.08 1.213e+000 0.111 1.018e-001 1.131e-001 1.125e-002 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.283e+000 1.280e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.065 Charge balance + pe = 13.297 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 559 + Density (g/cm3) = 1.01686 + Volume (L) = 1.09852 + Activity of water = 0.978 + Ionic strength = 8.898e-004 + Mass of water (kg) = 9.979e-001 + Total alkalinity (eq/kg) = 1.225e-009 + Total CO2 (mol/kg) = 1.283e+000 + Temperature (deg C) = 50.00 + Pressure (atm) = 180.54 + Electrical balance (eq) = -1.223e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 71 + Total H = 1.107863e+002 + Total O = 5.795340e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 8.898e-004 8.606e-004 -3.051 -3.065 -0.014 0.00 + OH- 7.484e-011 7.225e-011 -10.126 -10.141 -0.015 -3.99 + H2O 5.551e+001 9.782e-001 1.744 -0.010 0.000 18.09 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -109.742 -109.742 0.000 32.22 +C(4) 1.283e+000 + CO2 1.282e+000 1.282e+000 0.108 0.108 0.000 27.03 + HCO3- 8.898e-004 8.596e-004 -3.051 -3.066 -0.015 25.90 + CO3-2 9.273e-011 8.077e-011 -10.033 -10.093 -0.060 -2.03 +H(0) 1.750e-036 + H2 8.752e-037 8.754e-037 -36.058 -36.058 0.000 28.51 +O(0) 2.029e-013 + O2 1.015e-013 1.015e-013 -12.994 -12.994 0.000 31.53 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(323 K, 181 atm) + + CH4(g) -106.92 -109.74 -2.82 CH4 + CO2(g) 1.74 0.11 -1.64 CO2 Pressure 179.3 atm, phi 0.426. + H2(g) -32.92 -36.06 -3.14 H2 + H2O(g) -0.87 -0.01 0.86 H2O Pressure 1.2 atm, phi 0.111. + O2(g) -9.86 -12.99 -3.14 O2 + + +Reaction step 20. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 205.97 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 5.62e-002 liters/mole + P * Vm / RT: 0.43616 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.31 2.045e+002 0.395 1.672e+001 1.768e+001 9.640e-001 +H2O(g) 0.16 1.441e+000 0.095 1.131e-001 1.246e-001 1.149e-002 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.319e+000 1.316e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.055 Charge balance + pe = 13.307 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 573 + Density (g/cm3) = 1.01821 + Volume (L) = 1.10015 + Activity of water = 0.978 + Ionic strength = 9.113e-004 + Mass of water (kg) = 9.977e-001 + Total alkalinity (eq/kg) = 1.226e-009 + Total CO2 (mol/kg) = 1.319e+000 + Temperature (deg C) = 50.00 + Pressure (atm) = 205.97 + Electrical balance (eq) = -1.223e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 77 + Total H = 1.107633e+002 + Total O = 5.801399e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 9.113e-004 8.811e-004 -3.040 -3.055 -0.015 0.00 + OH- 7.464e-011 7.204e-011 -10.127 -10.142 -0.015 -4.01 + H2O 5.551e+001 9.776e-001 1.744 -0.010 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -109.743 -109.743 0.000 32.22 +C(4) 1.319e+000 + CO2 1.318e+000 1.319e+000 0.120 0.120 0.000 27.25 + HCO3- 9.113e-004 8.800e-004 -3.040 -3.055 -0.015 25.94 + CO3-2 9.526e-011 8.286e-011 -10.021 -10.082 -0.061 -1.85 +H(0) 1.706e-036 + H2 8.528e-037 8.530e-037 -36.069 -36.069 0.000 28.49 +O(0) 2.031e-013 + O2 1.015e-013 1.015e-013 -12.993 -12.993 0.000 31.48 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(323 K, 206 atm) + + CH4(g) -106.94 -109.74 -2.80 CH4 + CO2(g) 1.75 0.12 -1.63 CO2 Pressure 204.5 atm, phi 0.395. + H2(g) -32.93 -36.07 -3.14 H2 + H2O(g) -0.87 -0.01 0.86 H2O Pressure 1.4 atm, phi 0.095. + O2(g) -9.84 -12.99 -3.15 O2 + + +Reaction step 21. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 237.81 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 5.33e-002 liters/mole + P * Vm / RT: 0.47756 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.37 2.361e+002 0.365 1.768e+001 1.864e+001 9.591e-001 +H2O(g) 0.24 1.724e+000 0.081 1.246e-001 1.361e-001 1.157e-002 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.360e+000 1.357e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.043 Charge balance + pe = 13.320 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 589 + Density (g/cm3) = 1.01982 + Volume (L) = 1.10194 + Activity of water = 0.977 + Ionic strength = 9.371e-004 + Mass of water (kg) = 9.975e-001 + Total alkalinity (eq/kg) = 1.226e-009 + Total CO2 (mol/kg) = 1.360e+000 + Temperature (deg C) = 50.00 + Pressure (atm) = 237.81 + Electrical balance (eq) = -1.223e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 89 + Total H = 1.107402e+002 + Total O = 5.808417e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 9.371e-004 9.057e-004 -3.028 -3.043 -0.015 0.00 + OH- 7.454e-011 7.191e-011 -10.128 -10.143 -0.016 -4.04 + H2O 5.551e+001 9.769e-001 1.744 -0.010 0.000 18.05 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -109.756 -109.756 0.000 32.22 +C(4) 1.360e+000 + CO2 1.359e+000 1.360e+000 0.133 0.133 0.000 27.52 + HCO3- 9.371e-004 9.046e-004 -3.028 -3.044 -0.015 25.98 + CO3-2 9.849e-011 8.553e-011 -10.007 -10.068 -0.061 -1.62 +H(0) 1.642e-036 + H2 8.212e-037 8.214e-037 -36.086 -36.085 0.000 28.48 +O(0) 2.054e-013 + O2 1.027e-013 1.027e-013 -12.988 -12.988 0.000 31.42 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(323 K, 238 atm) + + CH4(g) -106.98 -109.76 -2.77 CH4 + CO2(g) 1.75 0.13 -1.62 CO2 Pressure 236.1 atm, phi 0.365. + H2(g) -32.95 -36.09 -3.14 H2 + H2O(g) -0.86 -0.01 0.85 H2O Pressure 1.7 atm, phi 0.081. + O2(g) -9.82 -12.99 -3.17 O2 + + +Reaction step 22. + +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 277.42 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 5.06e-002 liters/mole + P * Vm / RT: 0.52985 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.44 2.753e+002 0.338 1.864e+001 1.960e+001 9.542e-001 +H2O(g) 0.32 2.074e+000 0.069 1.361e-001 1.476e-001 1.146e-002 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.407e+000 1.403e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.029 Charge balance + pe = 13.739 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 608 + Density (g/cm3) = 1.02170 + Volume (L) = 1.10387 + Activity of water = 0.976 + Ionic strength = 9.682e-004 + Mass of water (kg) = 9.973e-001 + Total alkalinity (eq/kg) = 1.227e-009 + Total CO2 (mol/kg) = 1.407e+000 + Temperature (deg C) = 50.00 + Pressure (atm) = 277.42 + Electrical balance (eq) = -1.223e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 16 + Total H = 1.107173e+002 + Total O = 5.816425e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 9.682e-004 9.354e-004 -3.014 -3.029 -0.015 0.00 + OH- 7.458e-011 7.191e-011 -10.127 -10.143 -0.016 -4.08 + H2O 5.551e+001 9.761e-001 1.744 -0.011 0.000 18.02 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -113.006 -113.005 0.000 32.22 +C(4) 1.407e+000 + CO2 1.406e+000 1.406e+000 0.148 0.148 0.000 27.84 + HCO3- 9.682e-004 9.342e-004 -3.014 -3.030 -0.016 26.03 + CO3-2 1.026e-010 8.891e-011 -9.989 -10.051 -0.062 -1.34 +H(0) 2.438e-037 + H2 1.219e-037 1.219e-037 -36.914 -36.914 0.000 28.47 +O(0) 8.612e-012 + O2 4.306e-012 4.307e-012 -11.366 -11.366 0.000 31.34 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(323 K, 277 atm) + + CH4(g) -110.27 -113.01 -2.74 CH4 + CO2(g) 1.76 0.15 -1.61 CO2 Pressure 275.3 atm, phi 0.338. + H2(g) -33.78 -36.91 -3.14 H2 + H2O(g) -0.84 -0.01 0.83 H2O Pressure 2.1 atm, phi 0.069. + O2(g) -8.17 -11.37 -3.19 O2 + + +Reaction step 23. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 326.43 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 4.83e-002 liters/mole + P * Vm / RT: 0.59453 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.51 3.239e+002 0.315 1.960e+001 2.055e+001 9.496e-001 +H2O(g) 0.40 2.502e+000 0.059 1.476e-001 1.587e-001 1.113e-002 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.457e+000 1.453e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.013 Charge balance + pe = 13.754 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 632 + Density (g/cm3) = 1.02390 + Volume (L) = 1.10589 + Activity of water = 0.975 + Ionic strength = 1.006e-003 + Mass of water (kg) = 9.971e-001 + Total alkalinity (eq/kg) = 1.227e-009 + Total CO2 (mol/kg) = 1.457e+000 + Temperature (deg C) = 50.00 + Pressure (atm) = 326.43 + Electrical balance (eq) = -1.223e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 19 + Total H = 1.106950e+002 + Total O = 5.825401e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 1.006e-003 9.711e-004 -2.998 -3.013 -0.015 0.00 + OH- 7.481e-011 7.210e-011 -10.126 -10.142 -0.016 -4.12 + H2O 5.551e+001 9.752e-001 1.744 -0.011 0.000 17.98 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -113.013 -113.013 0.000 32.22 +C(4) 1.457e+000 + CO2 1.456e+000 1.457e+000 0.163 0.163 0.000 28.23 + HCO3- 1.006e-003 9.699e-004 -2.998 -3.013 -0.016 26.09 + CO3-2 1.078e-010 9.320e-011 -9.968 -10.031 -0.063 -1.00 +H(0) 2.323e-037 + H2 1.161e-037 1.162e-037 -36.935 -36.935 0.000 28.45 +O(0) 8.607e-012 + O2 4.303e-012 4.304e-012 -11.366 -11.366 0.000 31.25 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(323 K, 326 atm) + + CH4(g) -110.32 -113.01 -2.69 CH4 + CO2(g) 1.76 0.16 -1.59 CO2 Pressure 323.9 atm, phi 0.315. + H2(g) -33.80 -36.93 -3.14 H2 + H2O(g) -0.83 -0.01 0.82 H2O Pressure 2.5 atm, phi 0.059. + O2(g) -8.14 -11.37 -3.22 O2 + + +Reaction step 24. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 386.88 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 4.62e-002 liters/mole + P * Vm / RT: 0.67352 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.58 3.839e+002 0.296 2.055e+001 2.149e+001 9.455e-001 +H2O(g) 0.48 3.023e+000 0.051 1.587e-001 1.693e-001 1.055e-002 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.512e+000 1.508e+000 + +----------------------------Description of solution---------------------------- + + pH = 2.994 Charge balance + pe = 13.772 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 660 + Density (g/cm3) = 1.02643 + Volume (L) = 1.10792 + Activity of water = 0.974 + Ionic strength = 1.051e-003 + Mass of water (kg) = 9.969e-001 + Total alkalinity (eq/kg) = 1.227e-009 + Total CO2 (mol/kg) = 1.512e+000 + Temperature (deg C) = 50.00 + Pressure (atm) = 386.88 + Electrical balance (eq) = -1.223e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 21 + Total H = 1.106739e+002 + Total O = 5.835241e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 1.051e-003 1.014e-003 -2.978 -2.994 -0.015 0.00 + OH- 7.531e-011 7.253e-011 -10.123 -10.139 -0.016 -4.16 + H2O 5.551e+001 9.743e-001 1.744 -0.011 0.000 17.94 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -113.025 -113.025 0.000 32.22 +C(4) 1.512e+000 + CO2 1.511e+000 1.512e+000 0.179 0.179 0.000 28.69 + HCO3- 1.051e-003 1.013e-003 -2.978 -2.994 -0.016 26.16 + CO3-2 1.144e-010 9.866e-011 -9.942 -10.006 -0.064 -0.60 +H(0) 2.186e-037 + H2 1.093e-037 1.093e-037 -36.961 -36.961 0.000 28.42 +O(0) 8.617e-012 + O2 4.308e-012 4.310e-012 -11.366 -11.366 0.000 31.14 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(323 K, 387 atm) + + CH4(g) -110.38 -113.02 -2.64 CH4 + CO2(g) 1.76 0.18 -1.58 CO2 Pressure 383.9 atm, phi 0.296. + H2(g) -33.82 -36.96 -3.14 H2 + H2O(g) -0.81 -0.01 0.80 H2O Pressure 3.0 atm, phi 0.051. + O2(g) -8.11 -11.37 -3.26 O2 + + +Reaction step 25. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 461.38 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 4.42e-002 liters/mole + P * Vm / RT: 0.76939 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.66 4.577e+002 0.282 2.149e+001 2.244e+001 9.428e-001 +H2O(g) 0.56 3.651e+000 0.044 1.693e-001 1.789e-001 9.688e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.570e+000 1.565e+000 + +----------------------------Description of solution---------------------------- + + pH = 2.972 Charge balance + pe = 13.793 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 694 + Density (g/cm3) = 1.02933 + Volume (L) = 1.10979 + Activity of water = 0.973 + Ionic strength = 1.106e-003 + Mass of water (kg) = 9.968e-001 + Total alkalinity (eq/kg) = 1.227e-009 + Total CO2 (mol/kg) = 1.570e+000 + Temperature (deg C) = 50.00 + Pressure (atm) = 461.38 + Electrical balance (eq) = -1.223e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 23 + Total H = 1.106545e+002 + Total O = 5.845704e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 1.106e-003 1.067e-003 -2.956 -2.972 -0.016 0.00 + OH- 7.618e-011 7.330e-011 -10.118 -10.135 -0.017 -4.22 + H2O 5.551e+001 9.733e-001 1.744 -0.012 0.000 17.89 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -113.042 -113.042 0.000 32.22 +C(4) 1.570e+000 + CO2 1.569e+000 1.569e+000 0.196 0.196 0.000 29.24 + HCO3- 1.106e-003 1.065e-003 -2.956 -2.973 -0.016 26.25 + CO3-2 1.228e-010 1.056e-010 -9.911 -9.976 -0.066 -0.12 +H(0) 2.029e-037 + H2 1.015e-037 1.015e-037 -36.994 -36.994 0.000 28.40 +O(0) 8.631e-012 + O2 4.316e-012 4.317e-012 -11.365 -11.365 0.000 31.01 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(323 K, 461 atm) + + CH4(g) -110.46 -113.04 -2.58 CH4 + CO2(g) 1.76 0.20 -1.56 CO2 Pressure 457.7 atm, phi 0.282. + H2(g) -33.86 -36.99 -3.14 H2 + H2O(g) -0.79 -0.01 0.78 H2O Pressure 3.7 atm, phi 0.044. + O2(g) -8.07 -11.36 -3.30 O2 + + +Reaction step 26. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 553.39 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 4.24e-002 liters/mole + P * Vm / RT: 0.88558 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.74 5.490e+002 0.274 2.244e+001 2.338e+001 9.426e-001 +H2O(g) 0.64 4.402e+000 0.039 1.789e-001 1.875e-001 8.515e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.628e+000 1.622e+000 + +----------------------------Description of solution---------------------------- + + pH = 2.946 Charge balance + pe = 13.817 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 736 + Density (g/cm3) = 1.03265 + Volume (L) = 1.11125 + Activity of water = 0.972 + Ionic strength = 1.174e-003 + Mass of water (kg) = 9.966e-001 + Total alkalinity (eq/kg) = 1.226e-009 + Total CO2 (mol/kg) = 1.628e+000 + Temperature (deg C) = 50.00 + Pressure (atm) = 553.39 + Electrical balance (eq) = -1.222e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 30 + Total H = 1.106375e+002 + Total O = 5.856342e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 1.174e-003 1.131e-003 -2.930 -2.946 -0.016 0.00 + OH- 7.755e-011 7.455e-011 -10.110 -10.128 -0.017 -4.28 + H2O 5.551e+001 9.723e-001 1.744 -0.012 0.000 17.82 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -113.064 -113.063 0.000 32.22 +C(4) 1.628e+000 + CO2 1.627e+000 1.627e+000 0.211 0.211 0.000 29.87 + HCO3- 1.174e-003 1.130e-003 -2.930 -2.947 -0.017 26.35 + CO3-2 1.338e-010 1.146e-010 -9.874 -9.941 -0.067 0.45 +H(0) 1.855e-037 + H2 9.273e-038 9.276e-038 -37.033 -37.033 0.000 28.36 +O(0) 8.625e-012 + O2 4.312e-012 4.314e-012 -11.365 -11.365 0.000 30.86 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(323 K, 553 atm) + + CH4(g) -110.56 -113.06 -2.51 CH4 + CO2(g) 1.75 0.21 -1.54 CO2 Pressure 549.0 atm, phi 0.274. + H2(g) -33.90 -37.03 -3.14 H2 + H2O(g) -0.77 -0.01 0.75 H2O Pressure 4.4 atm, phi 0.039. + O2(g) -8.01 -11.37 -3.35 O2 + + +Reaction step 27. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 667.73 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 4.08e-002 liters/mole + P * Vm / RT: 1.02701 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.82 6.624e+002 0.272 2.338e+001 2.432e+001 9.463e-001 +H2O(g) 0.72 5.295e+000 0.035 1.875e-001 1.944e-001 6.976e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.682e+000 1.676e+000 + +----------------------------Description of solution---------------------------- + + pH = 2.917 Charge balance + pe = 13.845 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 789 + Density (g/cm3) = 1.03642 + Volume (L) = 1.11190 + Activity of water = 0.971 + Ionic strength = 1.259e-003 + Mass of water (kg) = 9.965e-001 + Total alkalinity (eq/kg) = 1.226e-009 + Total CO2 (mol/kg) = 1.682e+000 + Temperature (deg C) = 50.00 + Pressure (atm) = 667.73 + Electrical balance (eq) = -1.222e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 29 + Total H = 1.106236e+002 + Total O = 5.866378e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 1.259e-003 1.212e-003 -2.900 -2.917 -0.017 0.00 + OH- 7.963e-011 7.647e-011 -10.099 -10.117 -0.018 -4.35 + H2O 5.551e+001 9.714e-001 1.744 -0.013 0.000 17.74 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -113.094 -113.094 0.000 32.22 +C(4) 1.682e+000 + CO2 1.681e+000 1.681e+000 0.225 0.226 0.000 30.61 + HCO3- 1.259e-003 1.210e-003 -2.900 -2.917 -0.017 26.48 + CO3-2 1.482e-010 1.264e-010 -9.829 -9.898 -0.069 1.12 +H(0) 1.658e-037 + H2 8.289e-038 8.291e-038 -37.081 -37.081 0.000 28.33 +O(0) 8.632e-012 + O2 4.316e-012 4.317e-012 -11.365 -11.365 0.000 30.68 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(323 K, 668 atm) + + CH4(g) -110.67 -113.09 -2.42 CH4 + CO2(g) 1.74 0.23 -1.51 CO2 Pressure 662.4 atm, phi 0.272. + H2(g) -33.95 -37.08 -3.14 H2 + H2O(g) -0.73 -0.01 0.72 H2O Pressure 5.3 atm, phi 0.035. + O2(g) -7.95 -11.36 -3.42 O2 + + +Reaction step 28. + +Using solution 1. +Using gas phase 1. +Using temperature 2. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 811.50 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 3.92e-002 liters/mole + P * Vm / RT: 1.20102 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.91 8.051e+002 0.278 2.432e+001 2.528e+001 9.569e-001 +H2O(g) 0.80 6.351e+000 0.032 1.944e-001 1.994e-001 4.991e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.725e+000 1.719e+000 + +----------------------------Description of solution---------------------------- + + pH = 2.881 Charge balance + pe = 13.877 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 50 oC) = 856 + Density (g/cm3) = 1.04075 + Volume (L) = 1.11105 + Activity of water = 0.971 + Ionic strength = 1.367e-003 + Mass of water (kg) = 9.964e-001 + Total alkalinity (eq/kg) = 1.226e-009 + Total CO2 (mol/kg) = 1.725e+000 + Temperature (deg C) = 50.00 + Pressure (atm) = 811.50 + Electrical balance (eq) = -1.221e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 33 + Total H = 1.106136e+002 + Total O = 5.874504e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 1.367e-003 1.314e-003 -2.864 -2.881 -0.017 0.00 + OH- 8.276e-011 7.937e-011 -10.082 -10.100 -0.018 -4.42 + H2O 5.551e+001 9.706e-001 1.744 -0.013 0.000 17.65 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -113.135 -113.135 0.000 32.22 +C(4) 1.725e+000 + CO2 1.724e+000 1.725e+000 0.237 0.237 0.000 31.47 + HCO3- 1.367e-003 1.312e-003 -2.864 -2.882 -0.018 26.62 + CO3-2 1.676e-010 1.422e-010 -9.776 -9.847 -0.071 1.90 +H(0) 1.441e-037 + H2 7.203e-038 7.205e-038 -37.143 -37.142 0.000 28.29 +O(0) 8.644e-012 + O2 4.322e-012 4.323e-012 -11.364 -11.364 0.000 30.48 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(323 K, 811 atm) + + CH4(g) -110.82 -113.13 -2.31 CH4 + CO2(g) 1.72 0.24 -1.49 CO2 Pressure 805.1 atm, phi 0.278. + H2(g) -34.01 -37.14 -3.14 H2 + H2O(g) -0.69 -0.01 0.68 H2O Pressure 6.4 atm, phi 0.032. + O2(g) -7.87 -11.36 -3.50 O2 + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 3. +------------------------------------ + + USE solution 1 + USE gas_phase 1 + USE reaction 1 + REACTION_TEMPERATURE 3 + 75 + USER_GRAPH 2 + -headings 75C + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass), +but is not in solution or other phases. +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 0.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 0.38 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 7.51e+001 liters/mole + P * Vm / RT: 0.99605 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) -99.99 0.000e+000 1.000 0.000e+000 0.000e+000 0.000e+000 +H2O(g) -0.42 3.792e-001 0.996 0.000e+000 1.332e-002 1.332e-002 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Pure water + +----------------------------Description of solution---------------------------- + + pH = 6.344 Charge balance + pe = 7.913 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 0 + Density (g/cm3) = 0.97481 + Volume (L) = 1.02560 + Activity of water = 1.000 + Ionic strength = 4.534e-007 + Mass of water (kg) = 9.998e-001 + Total alkalinity (eq/kg) = 1.217e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 75.00 + Pressure (atm) = 0.38 + Electrical balance (eq) = -1.217e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.13 + Iterations = 19 + Total H = 1.109858e+002 + Total O = 5.549289e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 4.540e-007 4.536e-007 -6.343 -6.343 -0.000 -4.48 + H+ 4.528e-007 4.524e-007 -6.344 -6.344 -0.000 0.00 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.48 +H(0) 2.829e-032 + H2 1.415e-032 1.415e-032 -31.849 -31.849 0.000 28.58 +O(0) 2.745e-015 + O2 1.372e-015 1.372e-015 -14.863 -14.863 0.000 32.99 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(348 K, 0 atm) + + H2(g) -28.72 -31.85 -3.13 H2 + H2O(g) -0.42 -0.00 0.42 H2O Pressure 0.4 atm, phi 0.996. + O2(g) -11.76 -14.86 -3.10 O2 + + +Reaction step 2. + +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 20.22 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 1.31e+000 liters/mole + P * Vm / RT: 0.92873 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.30 1.978e+001 0.933 0.000e+000 7.456e-001 7.456e-001 +H2O(g) -0.36 4.352e-001 0.875 1.332e-002 1.640e-002 3.078e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 2.544e-001 2.544e-001 + +----------------------------Description of solution---------------------------- + + pH = 3.457 Charge balance + pe = 10.810 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 326 + Density (g/cm3) = 0.98108 + Volume (L) = 1.04310 + Activity of water = 0.996 + Ionic strength = 3.573e-004 + Mass of water (kg) = 9.997e-001 + Total alkalinity (eq/kg) = 1.216e-009 + Total CO2 (mol/kg) = 2.544e-001 + Temperature (deg C) = 75.00 + Pressure (atm) = 20.22 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 32 + Total H = 1.109796e+002 + Total O = 5.599852e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 3.573e-004 3.491e-004 -3.447 -3.457 -0.010 0.00 + OH- 6.089e-010 5.945e-010 -9.215 -9.226 -0.010 -4.52 + H2O 5.551e+001 9.957e-001 1.744 -0.002 0.000 18.46 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -96.541 -96.541 0.000 32.22 +C(4) 2.544e-001 + CO2 2.541e-001 2.541e-001 -0.595 -0.595 0.000 22.79 + HCO3- 3.573e-004 3.489e-004 -3.447 -3.457 -0.010 25.59 + CO3-2 8.408e-011 7.646e-011 -10.075 -10.117 -0.041 -4.97 +H(0) 2.653e-032 + H2 1.327e-032 1.327e-032 -31.877 -31.877 0.000 28.57 +O(0) 2.985e-015 + O2 1.492e-015 1.492e-015 -14.826 -14.826 0.000 32.93 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(348 K, 20 atm) + + CH4(g) -93.50 -96.54 -3.04 CH4 + CO2(g) 1.25 -0.60 -1.85 CO2 Pressure 19.8 atm, phi 0.933. + H2(g) -28.74 -31.88 -3.13 H2 + H2O(g) -0.42 -0.00 0.42 H2O Pressure 0.4 atm, phi 0.875. + O2(g) -11.72 -14.83 -3.11 O2 + + +Reaction step 3. + +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 38.63 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 6.38e-001 liters/mole + P * Vm / RT: 0.86269 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.58 3.813e+001 0.875 7.456e-001 1.547e+000 8.016e-001 +H2O(g) -0.30 4.989e-001 0.770 1.640e-002 2.024e-002 3.840e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 4.529e-001 4.528e-001 + +----------------------------Description of solution---------------------------- + + pH = 3.330 Charge balance + pe = 11.398 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 438 + Density (g/cm3) = 0.98595 + Volume (L) = 1.05660 + Activity of water = 0.992 + Ionic strength = 4.802e-004 + Mass of water (kg) = 9.996e-001 + Total alkalinity (eq/kg) = 1.217e-009 + Total CO2 (mol/kg) = 4.529e-001 + Temperature (deg C) = 75.00 + Pressure (atm) = 38.63 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 25 + Total H = 1.109719e+002 + Total O = 5.639151e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 4.802e-004 4.675e-004 -3.319 -3.330 -0.012 0.00 + OH- 4.616e-010 4.490e-010 -9.336 -9.348 -0.012 -4.58 + H2O 5.551e+001 9.923e-001 1.744 -0.003 0.000 18.45 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -99.991 -99.991 0.000 32.22 +C(4) 4.529e-001 + CO2 4.525e-001 4.525e-001 -0.344 -0.344 0.000 23.05 + HCO3- 4.802e-004 4.672e-004 -3.319 -3.330 -0.012 25.63 + CO3-2 8.696e-011 7.796e-011 -10.061 -10.108 -0.047 -4.79 +H(0) 3.112e-033 + H2 1.556e-033 1.556e-033 -32.808 -32.808 0.000 28.56 +O(0) 2.082e-013 + O2 1.041e-013 1.041e-013 -12.983 -12.982 0.000 32.88 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(348 K, 39 atm) + + CH4(g) -96.97 -99.99 -3.02 CH4 + CO2(g) 1.50 -0.34 -1.84 CO2 Pressure 38.1 atm, phi 0.875. + H2(g) -29.68 -32.81 -3.13 H2 + H2O(g) -0.42 -0.00 0.41 H2O Pressure 0.5 atm, phi 0.770. + O2(g) -9.86 -12.98 -3.12 O2 + + +Reaction step 4. + +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 55.37 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 4.13e-001 liters/mole + P * Vm / RT: 0.80076 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.74 5.480e+001 0.825 1.547e+000 2.395e+000 8.481e-001 +H2O(g) -0.24 5.705e-001 0.679 2.024e-002 2.494e-002 4.695e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 6.049e-001 6.047e-001 + +----------------------------Description of solution---------------------------- + + pH = 3.266 Charge balance + pe = 11.464 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 508 + Density (g/cm3) = 0.98968 + Volume (L) = 1.06680 + Activity of water = 0.990 + Ionic strength = 5.580e-004 + Mass of water (kg) = 9.995e-001 + Total alkalinity (eq/kg) = 1.217e-009 + Total CO2 (mol/kg) = 6.049e-001 + Temperature (deg C) = 75.00 + Pressure (atm) = 55.37 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 21 + Total H = 1.109626e+002 + Total O = 5.669061e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 5.580e-004 5.423e-004 -3.253 -3.266 -0.012 0.00 + OH- 4.032e-010 3.914e-010 -9.394 -9.407 -0.013 -4.64 + H2O 5.551e+001 9.897e-001 1.744 -0.004 0.000 18.43 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -99.884 -99.883 0.000 32.22 +C(4) 6.049e-001 + CO2 6.044e-001 6.045e-001 -0.219 -0.219 0.000 23.28 + HCO3- 5.580e-004 5.419e-004 -3.253 -3.266 -0.013 25.67 + CO3-2 8.921e-011 7.933e-011 -10.050 -10.101 -0.051 -4.62 +H(0) 3.045e-033 + H2 1.523e-033 1.523e-033 -32.817 -32.817 0.000 28.55 +O(0) 2.097e-013 + O2 1.048e-013 1.049e-013 -12.979 -12.979 0.000 32.83 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(348 K, 55 atm) + + CH4(g) -96.88 -99.88 -3.00 CH4 + CO2(g) 1.62 -0.22 -1.84 CO2 Pressure 54.8 atm, phi 0.825. + H2(g) -29.68 -32.82 -3.13 H2 + H2O(g) -0.41 -0.00 0.41 H2O Pressure 0.6 atm, phi 0.679. + O2(g) -9.85 -12.98 -3.13 O2 + + +Reaction step 5. + +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 70.36 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 3.02e-001 liters/mole + P * Vm / RT: 0.74391 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.84 6.971e+001 0.782 2.395e+000 3.280e+000 8.849e-001 +H2O(g) -0.19 6.498e-001 0.600 2.494e-002 3.057e-002 5.638e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 7.202e-001 7.198e-001 + +----------------------------Description of solution---------------------------- + + pH = 3.226 Charge balance + pe = 11.505 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 557 + Density (g/cm3) = 0.99253 + Volume (L) = 1.07443 + Activity of water = 0.988 + Ionic strength = 6.117e-004 + Mass of water (kg) = 9.994e-001 + Total alkalinity (eq/kg) = 1.217e-009 + Total CO2 (mol/kg) = 7.202e-001 + Temperature (deg C) = 75.00 + Pressure (atm) = 70.36 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 19 + Total H = 1.109513e+002 + Total O = 5.691516e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 6.117e-004 5.938e-004 -3.213 -3.226 -0.013 0.00 + OH- 3.725e-010 3.611e-010 -9.429 -9.442 -0.014 -4.69 + H2O 5.551e+001 9.877e-001 1.744 -0.005 0.000 18.42 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -99.835 -99.835 0.000 32.22 +C(4) 7.202e-001 + CO2 7.196e-001 7.197e-001 -0.143 -0.143 0.000 23.48 + HCO3- 6.117e-004 5.933e-004 -3.213 -3.227 -0.013 25.70 + CO3-2 9.108e-011 8.058e-011 -10.041 -10.094 -0.053 -4.48 +H(0) 2.968e-033 + H2 1.484e-033 1.484e-033 -32.829 -32.828 0.000 28.54 +O(0) 2.138e-013 + O2 1.069e-013 1.069e-013 -12.971 -12.971 0.000 32.79 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(348 K, 70 atm) + + CH4(g) -96.84 -99.83 -2.99 CH4 + CO2(g) 1.69 -0.14 -1.83 CO2 Pressure 69.7 atm, phi 0.782. + H2(g) -29.70 -32.83 -3.13 H2 + H2O(g) -0.41 -0.01 0.40 H2O Pressure 0.6 atm, phi 0.600. + O2(g) -9.83 -12.97 -3.14 O2 + + +Reaction step 6. + +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 83.71 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 2.36e-001 liters/mole + P * Vm / RT: 0.69269 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.92 8.298e+001 0.745 3.280e+000 4.193e+000 9.128e-001 +H2O(g) -0.13 7.367e-001 0.533 3.057e-002 3.723e-002 6.652e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 8.075e-001 8.069e-001 + +----------------------------Description of solution---------------------------- + + pH = 3.200 Charge balance + pe = 11.524 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 592 + Density (g/cm3) = 0.99472 + Volume (L) = 1.08010 + Activity of water = 0.986 + Ionic strength = 6.504e-004 + Mass of water (kg) = 9.993e-001 + Total alkalinity (eq/kg) = 1.221e-009 + Total CO2 (mol/kg) = 8.075e-001 + Temperature (deg C) = 75.00 + Pressure (atm) = 83.71 + Electrical balance (eq) = -1.220e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 19 + Total H = 1.109380e+002 + Total O = 5.708286e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 6.504e-004 6.308e-004 -3.187 -3.200 -0.013 0.00 + OH- 3.543e-010 3.431e-010 -9.451 -9.465 -0.014 -4.73 + H2O 5.551e+001 9.863e-001 1.744 -0.006 0.000 18.41 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -99.735 -99.735 0.000 32.22 +C(4) 8.075e-001 + CO2 8.068e-001 8.070e-001 -0.093 -0.093 0.000 23.66 + HCO3- 6.504e-004 6.302e-004 -3.187 -3.200 -0.014 25.72 + CO3-2 9.267e-011 8.169e-011 -10.033 -10.088 -0.055 -4.36 +H(0) 3.028e-033 + H2 1.514e-033 1.514e-033 -32.820 -32.820 0.000 28.54 +O(0) 1.999e-013 + O2 9.994e-014 9.996e-014 -13.000 -13.000 0.000 32.75 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(348 K, 84 atm) + + CH4(g) -96.76 -99.74 -2.98 CH4 + CO2(g) 1.73 -0.09 -1.83 CO2 Pressure 83.0 atm, phi 0.745. + H2(g) -29.69 -32.82 -3.13 H2 + H2O(g) -0.41 -0.01 0.40 H2O Pressure 0.7 atm, phi 0.533. + O2(g) -9.86 -13.00 -3.14 O2 + + +Reaction step 7. + +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 95.64 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 1.93e-001 liters/mole + P * Vm / RT: 0.64738 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.98 9.481e+001 0.714 4.193e+000 5.126e+000 9.333e-001 +H2O(g) -0.08 8.313e-001 0.476 3.723e-002 4.495e-002 7.722e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 8.744e-001 8.737e-001 + +----------------------------Description of solution---------------------------- + + pH = 3.181 Charge balance + pe = 11.544 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 618 + Density (g/cm3) = 0.99642 + Volume (L) = 1.08434 + Activity of water = 0.985 + Ionic strength = 6.793e-004 + Mass of water (kg) = 9.992e-001 + Total alkalinity (eq/kg) = 1.220e-009 + Total CO2 (mol/kg) = 8.744e-001 + Temperature (deg C) = 75.00 + Pressure (atm) = 95.64 + Electrical balance (eq) = -1.219e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 23 + Total H = 1.109225e+002 + Total O = 5.720860e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 6.793e-004 6.585e-004 -3.168 -3.181 -0.014 0.00 + OH- 3.426e-010 3.316e-010 -9.465 -9.479 -0.014 -4.77 + H2O 5.551e+001 9.851e-001 1.744 -0.007 0.000 18.40 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -99.714 -99.714 0.000 32.22 +C(4) 8.744e-001 + CO2 8.737e-001 8.738e-001 -0.059 -0.059 0.000 23.82 + HCO3- 6.793e-004 6.578e-004 -3.168 -3.182 -0.014 25.75 + CO3-2 9.405e-011 8.270e-011 -10.027 -10.082 -0.056 -4.25 +H(0) 2.981e-033 + H2 1.490e-033 1.491e-033 -32.827 -32.827 0.000 28.53 +O(0) 2.013e-013 + O2 1.006e-013 1.007e-013 -12.997 -12.997 0.000 32.72 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(348 K, 96 atm) + + CH4(g) -96.75 -99.71 -2.97 CH4 + CO2(g) 1.76 -0.06 -1.82 CO2 Pressure 94.8 atm, phi 0.714. + H2(g) -29.69 -32.83 -3.13 H2 + H2O(g) -0.40 -0.01 0.40 H2O Pressure 0.8 atm, phi 0.476. + O2(g) -9.85 -13.00 -3.15 O2 + + +Reaction step 8. + +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 106.45 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 1.63e-001 liters/mole + P * Vm / RT: 0.60806 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.02 1.055e+002 0.686 5.126e+000 6.074e+000 9.478e-001 +H2O(g) -0.03 9.343e-001 0.426 4.495e-002 5.378e-002 8.833e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 9.268e-001 9.259e-001 + +----------------------------Description of solution---------------------------- + + pH = 3.168 Charge balance + pe = 11.554 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 638 + Density (g/cm3) = 0.99779 + Volume (L) = 1.08756 + Activity of water = 0.984 + Ionic strength = 7.017e-004 + Mass of water (kg) = 9.990e-001 + Total alkalinity (eq/kg) = 1.221e-009 + Total CO2 (mol/kg) = 9.268e-001 + Temperature (deg C) = 75.00 + Pressure (atm) = 106.45 + Electrical balance (eq) = -1.220e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 27 + Total H = 1.109049e+002 + Total O = 5.730418e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 7.017e-004 6.799e-004 -3.154 -3.168 -0.014 0.00 + OH- 3.346e-010 3.237e-010 -9.475 -9.490 -0.014 -4.81 + H2O 5.551e+001 9.842e-001 1.744 -0.007 0.000 18.39 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -99.664 -99.664 0.000 32.22 +C(4) 9.268e-001 + CO2 9.261e-001 9.262e-001 -0.033 -0.033 0.000 23.97 + HCO3- 7.017e-004 6.792e-004 -3.154 -3.168 -0.014 25.77 + CO3-2 9.528e-011 8.362e-011 -10.021 -10.078 -0.057 -4.16 +H(0) 3.003e-033 + H2 1.501e-033 1.501e-033 -32.824 -32.823 0.000 28.53 +O(0) 1.941e-013 + O2 9.705e-014 9.706e-014 -13.013 -13.013 0.000 32.69 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(348 K, 106 atm) + + CH4(g) -96.70 -99.66 -2.96 CH4 + CO2(g) 1.79 -0.03 -1.82 CO2 Pressure 105.5 atm, phi 0.686. + H2(g) -29.69 -32.82 -3.13 H2 + H2O(g) -0.40 -0.01 0.39 H2O Pressure 0.9 atm, phi 0.426. + O2(g) -9.86 -13.01 -3.16 O2 + + +Reaction step 9. + +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 116.50 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 1.41e-001 liters/mole + P * Vm / RT: 0.57471 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.06 1.155e+002 0.662 6.074e+000 7.032e+000 9.578e-001 +H2O(g) 0.02 1.047e+000 0.382 5.378e-002 6.375e-002 9.970e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 9.692e-001 9.681e-001 + +----------------------------Description of solution---------------------------- + + pH = 3.157 Charge balance + pe = 11.561 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 655 + Density (g/cm3) = 0.99892 + Volume (L) = 1.09008 + Activity of water = 0.984 + Ionic strength = 7.199e-004 + Mass of water (kg) = 9.988e-001 + Total alkalinity (eq/kg) = 1.221e-009 + Total CO2 (mol/kg) = 9.692e-001 + Temperature (deg C) = 75.00 + Pressure (atm) = 116.50 + Electrical balance (eq) = -1.220e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 30 + Total H = 1.108849e+002 + Total O = 5.737868e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 7.199e-004 6.972e-004 -3.143 -3.157 -0.014 0.00 + OH- 3.289e-010 3.180e-010 -9.483 -9.498 -0.015 -4.84 + H2O 5.551e+001 9.835e-001 1.744 -0.007 0.000 18.38 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -99.620 -99.620 0.000 32.22 +C(4) 9.692e-001 + CO2 9.685e-001 9.687e-001 -0.014 -0.014 0.000 24.10 + HCO3- 7.199e-004 6.965e-004 -3.143 -3.157 -0.014 25.79 + CO3-2 9.641e-011 8.448e-011 -10.016 -10.073 -0.057 -4.07 +H(0) 3.025e-033 + H2 1.513e-033 1.513e-033 -32.820 -32.820 0.000 28.52 +O(0) 1.874e-013 + O2 9.370e-014 9.371e-014 -13.028 -13.028 0.000 32.67 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(348 K, 117 atm) + + CH4(g) -96.67 -99.62 -2.95 CH4 + CO2(g) 1.80 -0.01 -1.82 CO2 Pressure 115.5 atm, phi 0.662. + H2(g) -29.69 -32.82 -3.13 H2 + H2O(g) -0.40 -0.01 0.39 H2O Pressure 1.0 atm, phi 0.382. + O2(g) -9.87 -13.03 -3.16 O2 + + +Reaction step 10. + +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 126.18 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 1.24e-001 liters/mole + P * Vm / RT: 0.54724 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.10 1.250e+002 0.639 7.032e+000 7.996e+000 9.643e-001 +H2O(g) 0.07 1.170e+000 0.344 6.375e-002 7.487e-002 1.112e-002 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.005e+000 1.004e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.148 Charge balance + pe = 11.567 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 669 + Density (g/cm3) = 0.99991 + Volume (L) = 1.09213 + Activity of water = 0.983 + Ionic strength = 7.353e-004 + Mass of water (kg) = 9.986e-001 + Total alkalinity (eq/kg) = 1.221e-009 + Total CO2 (mol/kg) = 1.005e+000 + Temperature (deg C) = 75.00 + Pressure (atm) = 126.18 + Electrical balance (eq) = -1.219e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 30 + Total H = 1.108627e+002 + Total O = 5.743891e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 7.353e-004 7.120e-004 -3.134 -3.148 -0.014 0.00 + OH- 3.246e-010 3.137e-010 -9.489 -9.503 -0.015 -4.87 + H2O 5.551e+001 9.829e-001 1.744 -0.007 0.000 18.38 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -99.588 -99.588 0.000 32.22 +C(4) 1.005e+000 + CO2 1.004e+000 1.005e+000 0.002 0.002 0.000 24.22 + HCO3- 7.353e-004 7.112e-004 -3.134 -3.148 -0.014 25.81 + CO3-2 9.748e-011 8.531e-011 -10.011 -10.069 -0.058 -3.98 +H(0) 3.034e-033 + H2 1.517e-033 1.517e-033 -32.819 -32.819 0.000 28.52 +O(0) 1.828e-013 + O2 9.140e-014 9.141e-014 -13.039 -13.039 0.000 32.64 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(348 K, 126 atm) + + CH4(g) -96.65 -99.59 -2.94 CH4 + CO2(g) 1.81 0.00 -1.81 CO2 Pressure 125.0 atm, phi 0.639. + H2(g) -29.69 -32.82 -3.13 H2 + H2O(g) -0.40 -0.01 0.39 H2O Pressure 1.2 atm, phi 0.344. + O2(g) -9.87 -13.04 -3.17 O2 + + +Reaction step 11. + +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 135.92 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 1.10e-001 liters/mole + P * Vm / RT: 0.52559 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.13 1.346e+002 0.618 7.996e+000 8.965e+000 9.683e-001 +H2O(g) 0.12 1.308e+000 0.309 7.487e-002 8.712e-002 1.226e-002 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.037e+000 1.035e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.140 Charge balance + pe = 11.574 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 681 + Density (g/cm3) = 1.00081 + Volume (L) = 1.09386 + Activity of water = 0.982 + Ionic strength = 7.492e-004 + Mass of water (kg) = 9.984e-001 + Total alkalinity (eq/kg) = 1.221e-009 + Total CO2 (mol/kg) = 1.037e+000 + Temperature (deg C) = 75.00 + Pressure (atm) = 135.92 + Electrical balance (eq) = -1.219e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 29 + Total H = 1.108382e+002 + Total O = 5.749000e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 7.492e-004 7.252e-004 -3.125 -3.140 -0.014 0.00 + OH- 3.211e-010 3.103e-010 -9.493 -9.508 -0.015 -4.90 + H2O 5.551e+001 9.824e-001 1.744 -0.008 0.000 18.37 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -99.570 -99.570 0.000 32.22 +C(4) 1.037e+000 + CO2 1.036e+000 1.037e+000 0.016 0.016 0.000 24.35 + HCO3- 7.492e-004 7.245e-004 -3.125 -3.140 -0.015 25.83 + CO3-2 9.855e-011 8.615e-011 -10.006 -10.065 -0.058 -3.90 +H(0) 3.023e-033 + H2 1.511e-033 1.512e-033 -32.821 -32.821 0.000 28.51 +O(0) 1.807e-013 + O2 9.035e-014 9.036e-014 -13.044 -13.044 0.000 32.62 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(348 K, 136 atm) + + CH4(g) -96.64 -99.57 -2.93 CH4 + CO2(g) 1.82 0.02 -1.81 CO2 Pressure 134.6 atm, phi 0.618. + H2(g) -29.69 -32.82 -3.13 H2 + H2O(g) -0.39 -0.01 0.39 H2O Pressure 1.3 atm, phi 0.309. + O2(g) -9.87 -13.04 -3.17 O2 + + +Reaction step 12. + +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 146.14 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 9.96e-002 liters/mole + P * Vm / RT: 0.50973 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.16 1.447e+002 0.597 8.965e+000 9.935e+000 9.704e-001 +H2O(g) 0.17 1.463e+000 0.278 8.712e-002 1.005e-001 1.337e-002 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.067e+000 1.065e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.132 Charge balance + pe = 11.582 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 693 + Density (g/cm3) = 1.00168 + Volume (L) = 1.09542 + Activity of water = 0.982 + Ionic strength = 7.625e-004 + Mass of water (kg) = 9.982e-001 + Total alkalinity (eq/kg) = 1.222e-009 + Total CO2 (mol/kg) = 1.067e+000 + Temperature (deg C) = 75.00 + Pressure (atm) = 146.14 + Electrical balance (eq) = -1.220e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 26 + Total H = 1.108114e+002 + Total O = 5.753585e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 7.625e-004 7.379e-004 -3.118 -3.132 -0.014 0.00 + OH- 3.182e-010 3.074e-010 -9.497 -9.512 -0.015 -4.94 + H2O 5.551e+001 9.818e-001 1.744 -0.008 0.000 18.36 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -99.567 -99.567 0.000 32.22 +C(4) 1.067e+000 + CO2 1.066e+000 1.066e+000 0.028 0.028 0.000 24.48 + HCO3- 7.625e-004 7.371e-004 -3.118 -3.132 -0.015 25.85 + CO3-2 9.967e-011 8.704e-011 -10.001 -10.060 -0.059 -3.81 +H(0) 2.986e-033 + H2 1.493e-033 1.493e-033 -32.826 -32.826 0.000 28.51 +O(0) 1.815e-013 + O2 9.073e-014 9.075e-014 -13.042 -13.042 0.000 32.59 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(348 K, 146 atm) + + CH4(g) -96.64 -99.57 -2.92 CH4 + CO2(g) 1.83 0.03 -1.81 CO2 Pressure 144.7 atm, phi 0.597. + H2(g) -29.69 -32.83 -3.13 H2 + H2O(g) -0.39 -0.01 0.38 H2O Pressure 1.5 atm, phi 0.278. + O2(g) -9.86 -13.04 -3.18 O2 + + +Reaction step 13. + +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 157.33 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 9.07e-002 liters/mole + P * Vm / RT: 0.49969 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.19 1.557e+002 0.576 9.935e+000 1.091e+001 9.710e-001 +H2O(g) 0.22 1.641e+000 0.250 1.005e-001 1.149e-001 1.443e-002 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.096e+000 1.094e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.125 Charge balance + pe = 11.588 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 705 + Density (g/cm3) = 1.00256 + Volume (L) = 1.09689 + Activity of water = 0.981 + Ionic strength = 7.757e-004 + Mass of water (kg) = 9.979e-001 + Total alkalinity (eq/kg) = 1.222e-009 + Total CO2 (mol/kg) = 1.096e+000 + Temperature (deg C) = 75.00 + Pressure (atm) = 157.33 + Electrical balance (eq) = -1.219e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 20 + Total H = 1.107826e+002 + Total O = 5.757943e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 7.757e-004 7.505e-004 -3.110 -3.125 -0.014 0.00 + OH- 3.157e-010 3.049e-010 -9.501 -9.516 -0.015 -4.97 + H2O 5.551e+001 9.813e-001 1.744 -0.008 0.000 18.35 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -99.549 -99.549 0.000 32.22 +C(4) 1.096e+000 + CO2 1.096e+000 1.096e+000 0.040 0.040 0.000 24.62 + HCO3- 7.757e-004 7.497e-004 -3.110 -3.125 -0.015 25.87 + CO3-2 1.009e-010 8.802e-011 -9.996 -10.055 -0.059 -3.72 +H(0) 2.975e-033 + H2 1.488e-033 1.488e-033 -32.827 -32.827 0.000 28.50 +O(0) 1.789e-013 + O2 8.945e-014 8.946e-014 -13.048 -13.048 0.000 32.56 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(348 K, 157 atm) + + CH4(g) -96.63 -99.55 -2.91 CH4 + CO2(g) 1.84 0.04 -1.80 CO2 Pressure 155.7 atm, phi 0.576. + H2(g) -29.69 -32.83 -3.13 H2 + H2O(g) -0.39 -0.01 0.38 H2O Pressure 1.6 atm, phi 0.250. + O2(g) -9.86 -13.05 -3.19 O2 + + +Reaction step 14. + +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 169.99 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 8.33e-002 liters/mole + P * Vm / RT: 0.49556 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.23 1.681e+002 0.555 1.091e+001 1.188e+001 9.704e-001 +H2O(g) 0.27 1.846e+000 0.224 1.149e-001 1.304e-001 1.543e-002 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.126e+000 1.124e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.117 Charge balance + pe = 11.603 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 718 + Density (g/cm3) = 1.00348 + Volume (L) = 1.09835 + Activity of water = 0.981 + Ionic strength = 7.895e-004 + Mass of water (kg) = 9.976e-001 + Total alkalinity (eq/kg) = 1.222e-009 + Total CO2 (mol/kg) = 1.126e+000 + Temperature (deg C) = 75.00 + Pressure (atm) = 169.99 + Electrical balance (eq) = -1.220e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 25 + Total H = 1.107517e+002 + Total O = 5.762311e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 7.895e-004 7.636e-004 -3.103 -3.117 -0.014 0.00 + OH- 3.134e-010 3.027e-010 -9.504 -9.519 -0.015 -5.01 + H2O 5.551e+001 9.808e-001 1.744 -0.008 0.000 18.34 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -99.608 -99.608 0.000 32.22 +C(4) 1.126e+000 + CO2 1.125e+000 1.126e+000 0.051 0.051 0.000 24.78 + HCO3- 7.895e-004 7.628e-004 -3.103 -3.118 -0.015 25.89 + CO3-2 1.023e-010 8.914e-011 -9.990 -10.050 -0.060 -3.61 +H(0) 2.834e-033 + H2 1.417e-033 1.417e-033 -32.849 -32.849 0.000 28.50 +O(0) 1.925e-013 + O2 9.624e-014 9.625e-014 -13.017 -13.017 0.000 32.53 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(348 K, 170 atm) + + CH4(g) -96.70 -99.61 -2.90 CH4 + CO2(g) 1.85 0.05 -1.80 CO2 Pressure 168.1 atm, phi 0.555. + H2(g) -29.72 -32.85 -3.13 H2 + H2O(g) -0.38 -0.01 0.38 H2O Pressure 1.8 atm, phi 0.224. + O2(g) -9.82 -13.02 -3.19 O2 + + +Reaction step 15. + +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 184.67 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 7.70e-002 liters/mole + P * Vm / RT: 0.49753 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.26 1.826e+002 0.532 1.188e+001 1.285e+001 9.690e-001 +H2O(g) 0.32 2.085e+000 0.200 1.304e-001 1.467e-001 1.633e-002 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.158e+000 1.155e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.109 Charge balance + pe = 11.614 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 731 + Density (g/cm3) = 1.00448 + Volume (L) = 1.09983 + Activity of water = 0.980 + Ionic strength = 8.044e-004 + Mass of water (kg) = 9.973e-001 + Total alkalinity (eq/kg) = 1.223e-009 + Total CO2 (mol/kg) = 1.158e+000 + Temperature (deg C) = 75.00 + Pressure (atm) = 184.67 + Electrical balance (eq) = -1.220e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 29 + Total H = 1.107191e+002 + Total O = 5.766882e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 8.044e-004 7.778e-004 -3.095 -3.109 -0.015 0.00 + OH- 3.114e-010 3.006e-010 -9.507 -9.522 -0.015 -5.05 + H2O 5.551e+001 9.803e-001 1.744 -0.009 0.000 18.33 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -99.631 -99.631 0.000 32.22 +C(4) 1.158e+000 + CO2 1.157e+000 1.157e+000 0.063 0.063 0.000 24.97 + HCO3- 8.044e-004 7.770e-004 -3.095 -3.110 -0.015 25.92 + CO3-2 1.039e-010 9.044e-011 -9.983 -10.044 -0.060 -3.48 +H(0) 2.751e-033 + H2 1.376e-033 1.376e-033 -32.862 -32.861 0.000 28.49 +O(0) 1.986e-013 + O2 9.928e-014 9.930e-014 -13.003 -13.003 0.000 32.49 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(348 K, 185 atm) + + CH4(g) -96.74 -99.63 -2.89 CH4 + CO2(g) 1.86 0.06 -1.79 CO2 Pressure 182.6 atm, phi 0.532. + H2(g) -29.73 -32.86 -3.13 H2 + H2O(g) -0.38 -0.01 0.37 H2O Pressure 2.1 atm, phi 0.200. + O2(g) -9.80 -13.00 -3.20 O2 + + +Reaction step 16. + +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 201.97 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 7.16e-002 liters/mole + P * Vm / RT: 0.50585 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.30 1.996e+002 0.510 1.285e+001 1.381e+001 9.668e-001 +H2O(g) 0.37 2.367e+000 0.178 1.467e-001 1.638e-001 1.710e-002 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.191e+000 1.188e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.100 Charge balance + pe = 11.627 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 746 + Density (g/cm3) = 1.00558 + Volume (L) = 1.10140 + Activity of water = 0.980 + Ionic strength = 8.208e-004 + Mass of water (kg) = 9.970e-001 + Total alkalinity (eq/kg) = 1.226e-009 + Total CO2 (mol/kg) = 1.191e+000 + Temperature (deg C) = 75.00 + Pressure (atm) = 201.97 + Electrical balance (eq) = -1.222e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 31 + Total H = 1.106849e+002 + Total O = 5.771813e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 8.208e-004 7.935e-004 -3.086 -3.100 -0.015 0.00 + OH- 3.097e-010 2.988e-010 -9.509 -9.525 -0.015 -5.11 + H2O 5.551e+001 9.797e-001 1.744 -0.009 0.000 18.32 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -99.661 -99.660 0.000 32.22 +C(4) 1.191e+000 + CO2 1.191e+000 1.191e+000 0.076 0.076 0.000 25.18 + HCO3- 8.208e-004 7.926e-004 -3.086 -3.101 -0.015 25.95 + CO3-2 1.058e-010 9.199e-011 -9.976 -10.036 -0.061 -3.34 +H(0) 2.655e-033 + H2 1.327e-033 1.328e-033 -32.877 -32.877 0.000 28.49 +O(0) 2.063e-013 + O2 1.032e-013 1.032e-013 -12.986 -12.986 0.000 32.45 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(348 K, 202 atm) + + CH4(g) -96.78 -99.66 -2.88 CH4 + CO2(g) 1.86 0.08 -1.79 CO2 Pressure 199.6 atm, phi 0.510. + H2(g) -29.74 -32.88 -3.13 H2 + H2O(g) -0.38 -0.01 0.37 H2O Pressure 2.4 atm, phi 0.178. + O2(g) -9.78 -12.99 -3.21 O2 + + +Reaction step 17. + +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 222.59 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 6.69e-002 liters/mole + P * Vm / RT: 0.52089 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.34 2.199e+002 0.486 1.381e+001 1.478e+001 9.640e-001 +H2O(g) 0.43 2.701e+000 0.158 1.638e-001 1.815e-001 1.771e-002 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.228e+000 1.224e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.091 Charge balance + pe = 11.637 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 762 + Density (g/cm3) = 1.00681 + Volume (L) = 1.10306 + Activity of water = 0.979 + Ionic strength = 8.392e-004 + Mass of water (kg) = 9.967e-001 + Total alkalinity (eq/kg) = 1.227e-009 + Total CO2 (mol/kg) = 1.228e+000 + Temperature (deg C) = 75.00 + Pressure (atm) = 222.59 + Electrical balance (eq) = -1.223e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 66 + Total H = 1.106495e+002 + Total O = 5.777239e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 8.392e-004 8.110e-004 -3.076 -3.091 -0.015 0.00 + OH- 3.081e-010 2.973e-010 -9.511 -9.527 -0.016 -5.17 + H2O 5.551e+001 9.791e-001 1.744 -0.009 0.000 18.30 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -99.666 -99.666 0.000 32.22 +C(4) 1.228e+000 + CO2 1.227e+000 1.227e+000 0.089 0.089 0.000 25.43 + HCO3- 8.392e-004 8.101e-004 -3.076 -3.091 -0.015 25.99 + CO3-2 1.081e-010 9.386e-011 -9.966 -10.028 -0.061 -3.17 +H(0) 2.592e-033 + H2 1.296e-033 1.296e-033 -32.887 -32.887 0.000 28.48 +O(0) 2.082e-013 + O2 1.041e-013 1.041e-013 -12.983 -12.982 0.000 32.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(348 K, 223 atm) + + CH4(g) -96.81 -99.67 -2.86 CH4 + CO2(g) 1.87 0.09 -1.78 CO2 Pressure 219.9 atm, phi 0.486. + H2(g) -29.75 -32.89 -3.13 H2 + H2O(g) -0.37 -0.01 0.36 H2O Pressure 2.7 atm, phi 0.158. + O2(g) -9.76 -12.98 -3.22 O2 + + +Reaction step 18. + +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 247.29 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 6.27e-002 liters/mole + P * Vm / RT: 0.54314 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.39 2.442e+002 0.463 1.478e+001 1.574e+001 9.608e-001 +H2O(g) 0.49 3.098e+000 0.140 1.815e-001 1.996e-001 1.814e-002 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.268e+000 1.263e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.080 Charge balance + pe = 11.647 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 781 + Density (g/cm3) = 1.00818 + Volume (L) = 1.10485 + Activity of water = 0.978 + Ionic strength = 8.601e-004 + Mass of water (kg) = 9.964e-001 + Total alkalinity (eq/kg) = 1.228e-009 + Total CO2 (mol/kg) = 1.268e+000 + Temperature (deg C) = 75.00 + Pressure (atm) = 247.29 + Electrical balance (eq) = -1.223e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 75 + Total H = 1.106132e+002 + Total O = 5.783273e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 8.601e-004 8.309e-004 -3.065 -3.080 -0.015 0.00 + OH- 3.069e-010 2.960e-010 -9.513 -9.529 -0.016 -5.24 + H2O 5.551e+001 9.784e-001 1.744 -0.009 0.000 18.28 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -99.661 -99.661 0.000 32.22 +C(4) 1.268e+000 + CO2 1.267e+000 1.267e+000 0.103 0.103 0.000 25.73 + HCO3- 8.601e-004 8.300e-004 -3.065 -3.081 -0.015 26.03 + CO3-2 1.109e-010 9.612e-011 -9.955 -10.017 -0.062 -2.97 +H(0) 2.537e-033 + H2 1.269e-033 1.269e-033 -32.897 -32.897 0.000 28.47 +O(0) 2.073e-013 + O2 1.037e-013 1.037e-013 -12.984 -12.984 0.000 32.34 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(348 K, 247 atm) + + CH4(g) -96.82 -99.66 -2.84 CH4 + CO2(g) 1.88 0.10 -1.78 CO2 Pressure 244.2 atm, phi 0.463. + H2(g) -29.76 -32.90 -3.13 H2 + H2O(g) -0.36 -0.01 0.35 H2O Pressure 3.1 atm, phi 0.140. + O2(g) -9.75 -12.98 -3.23 O2 + + +Reaction step 19. + +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 276.96 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 5.91e-002 liters/mole + P * Vm / RT: 0.57321 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.44 2.734e+002 0.441 1.574e+001 1.669e+001 9.572e-001 +H2O(g) 0.55 3.570e+000 0.123 1.996e-001 2.180e-001 1.834e-002 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.311e+000 1.306e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.069 Charge balance + pe = 11.664 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 803 + Density (g/cm3) = 1.00973 + Volume (L) = 1.10678 + Activity of water = 0.978 + Ionic strength = 8.841e-004 + Mass of water (kg) = 9.961e-001 + Total alkalinity (eq/kg) = 1.228e-009 + Total CO2 (mol/kg) = 1.311e+000 + Temperature (deg C) = 75.00 + Pressure (atm) = 276.96 + Electrical balance (eq) = -1.224e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 82 + Total H = 1.105765e+002 + Total O = 5.790002e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 8.841e-004 8.538e-004 -3.054 -3.069 -0.015 0.00 + OH- 3.062e-010 2.952e-010 -9.514 -9.530 -0.016 -5.33 + H2O 5.551e+001 9.777e-001 1.744 -0.010 0.000 18.26 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -99.708 -99.708 0.000 32.22 +C(4) 1.311e+000 + CO2 1.310e+000 1.310e+000 0.117 0.117 0.000 26.08 + HCO3- 8.841e-004 8.528e-004 -3.054 -3.069 -0.016 26.08 + CO3-2 1.142e-010 9.888e-011 -9.942 -10.005 -0.063 -2.73 +H(0) 2.401e-033 + H2 1.201e-033 1.201e-033 -32.921 -32.921 0.000 28.45 +O(0) 2.189e-013 + O2 1.095e-013 1.095e-013 -12.961 -12.961 0.000 32.27 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(348 K, 277 atm) + + CH4(g) -96.89 -99.71 -2.81 CH4 + CO2(g) 1.88 0.12 -1.77 CO2 Pressure 273.4 atm, phi 0.441. + H2(g) -29.79 -32.92 -3.13 H2 + H2O(g) -0.36 -0.01 0.35 H2O Pressure 3.6 atm, phi 0.123. + O2(g) -9.71 -12.96 -3.25 O2 + + +Reaction step 20. + +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 312.64 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 5.59e-002 liters/mole + P * Vm / RT: 0.61190 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.49 3.085e+002 0.420 1.669e+001 1.765e+001 9.535e-001 +H2O(g) 0.62 4.130e+000 0.109 2.180e-001 2.363e-001 1.829e-002 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.358e+000 1.352e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.055 Charge balance + pe = 11.676 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 828 + Density (g/cm3) = 1.01146 + Volume (L) = 1.10884 + Activity of water = 0.977 + Ionic strength = 9.118e-004 + Mass of water (kg) = 9.957e-001 + Total alkalinity (eq/kg) = 1.229e-009 + Total CO2 (mol/kg) = 1.358e+000 + Temperature (deg C) = 75.00 + Pressure (atm) = 312.64 + Electrical balance (eq) = -1.224e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 86 + Total H = 1.105399e+002 + Total O = 5.797480e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 9.118e-004 8.802e-004 -3.040 -3.055 -0.015 0.00 + OH- 3.060e-010 2.949e-010 -9.514 -9.530 -0.016 -5.43 + H2O 5.551e+001 9.769e-001 1.744 -0.010 0.000 18.23 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -99.699 -99.699 0.000 32.22 +C(4) 1.358e+000 + CO2 1.357e+000 1.358e+000 0.133 0.133 0.000 26.49 + HCO3- 9.118e-004 8.791e-004 -3.040 -3.056 -0.016 26.15 + CO3-2 1.183e-010 1.023e-010 -9.927 -9.990 -0.063 -2.46 +H(0) 2.335e-033 + H2 1.168e-033 1.168e-033 -32.933 -32.933 0.000 28.44 +O(0) 2.165e-013 + O2 1.082e-013 1.083e-013 -12.966 -12.966 0.000 32.18 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(348 K, 313 atm) + + CH4(g) -96.92 -99.70 -2.78 CH4 + CO2(g) 1.89 0.13 -1.76 CO2 Pressure 308.5 atm, phi 0.420. + H2(g) -29.80 -32.93 -3.13 H2 + H2O(g) -0.35 -0.01 0.34 H2O Pressure 4.1 atm, phi 0.109. + O2(g) -9.69 -12.97 -3.27 O2 + + +Reaction step 21. + +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 355.56 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 5.30e-002 liters/mole + P * Vm / RT: 0.66019 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.55 3.508e+002 0.401 1.765e+001 1.860e+001 9.499e-001 +H2O(g) 0.68 4.795e+000 0.096 2.363e-001 2.542e-001 1.795e-002 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.409e+000 1.403e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.041 Charge balance + pe = 11.686 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 857 + Density (g/cm3) = 1.01340 + Volume (L) = 1.11100 + Activity of water = 0.976 + Ionic strength = 9.440e-004 + Mass of water (kg) = 9.954e-001 + Total alkalinity (eq/kg) = 1.229e-009 + Total CO2 (mol/kg) = 1.409e+000 + Temperature (deg C) = 75.00 + Pressure (atm) = 355.56 + Electrical balance (eq) = -1.224e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 93 + Total H = 1.105040e+002 + Total O = 5.805714e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 9.440e-004 9.108e-004 -3.025 -3.041 -0.016 0.00 + OH- 3.066e-010 2.953e-010 -9.513 -9.530 -0.016 -5.54 + H2O 5.551e+001 9.760e-001 1.744 -0.011 0.000 18.20 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -99.666 -99.666 0.000 32.22 +C(4) 1.409e+000 + CO2 1.408e+000 1.408e+000 0.149 0.149 0.000 26.97 + HCO3- 9.440e-004 9.097e-004 -3.025 -3.041 -0.016 26.22 + CO3-2 1.234e-010 1.064e-010 -9.909 -9.973 -0.064 -2.13 +H(0) 2.292e-033 + H2 1.146e-033 1.146e-033 -32.941 -32.941 0.000 28.42 +O(0) 2.075e-013 + O2 1.037e-013 1.038e-013 -12.984 -12.984 0.000 32.08 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(348 K, 356 atm) + + CH4(g) -96.92 -99.67 -2.75 CH4 + CO2(g) 1.89 0.15 -1.75 CO2 Pressure 350.8 atm, phi 0.401. + H2(g) -29.81 -32.94 -3.13 H2 + H2O(g) -0.34 -0.01 0.32 H2O Pressure 4.8 atm, phi 0.096. + O2(g) -9.69 -12.98 -3.29 O2 + + +Reaction step 22. + +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 407.24 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 5.05e-002 liters/mole + P * Vm / RT: 0.71936 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.60 4.017e+002 0.385 1.860e+001 1.954e+001 9.467e-001 +H2O(g) 0.75 5.580e+000 0.085 2.542e-001 2.715e-001 1.729e-002 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.463e+000 1.456e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.024 Charge balance + pe = 12.317 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 891 + Density (g/cm3) = 1.01555 + Volume (L) = 1.11322 + Activity of water = 0.975 + Ionic strength = 9.817e-004 + Mass of water (kg) = 9.951e-001 + Total alkalinity (eq/kg) = 1.229e-009 + Total CO2 (mol/kg) = 1.463e+000 + Temperature (deg C) = 75.00 + Pressure (atm) = 407.24 + Electrical balance (eq) = -1.223e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 15 + Total H = 1.104694e+002 + Total O = 5.814643e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 9.817e-004 9.466e-004 -3.008 -3.024 -0.016 0.00 + OH- 3.083e-010 2.967e-010 -9.511 -9.528 -0.017 -5.68 + H2O 5.551e+001 9.751e-001 1.744 -0.011 0.000 18.16 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -104.594 -104.594 0.000 32.22 +C(4) 1.463e+000 + CO2 1.462e+000 1.462e+000 0.165 0.165 0.000 27.53 + HCO3- 9.817e-004 9.454e-004 -3.008 -3.024 -0.016 26.31 + CO3-2 1.296e-010 1.115e-010 -9.887 -9.953 -0.065 -1.74 +H(0) 1.285e-034 + H2 6.425e-035 6.426e-035 -34.192 -34.192 0.000 28.40 +O(0) 5.997e-011 + O2 2.998e-011 2.999e-011 -10.523 -10.523 0.000 31.97 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(348 K, 407 atm) + + CH4(g) -101.89 -104.59 -2.71 CH4 + CO2(g) 1.90 0.17 -1.73 CO2 Pressure 401.7 atm, phi 0.385. + H2(g) -31.06 -34.19 -3.13 H2 + H2O(g) -0.32 -0.01 0.31 H2O Pressure 5.6 atm, phi 0.085. + O2(g) -7.20 -10.52 -3.32 O2 + + +Reaction step 23. + +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 469.52 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 4.81e-002 liters/mole + P * Vm / RT: 0.79102 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.67 4.630e+002 0.372 1.954e+001 2.049e+001 9.446e-001 +H2O(g) 0.81 6.503e+000 0.076 2.715e-001 2.878e-001 1.627e-002 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.519e+000 1.511e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.005 Charge balance + pe = 12.335 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 931 + Density (g/cm3) = 1.01793 + Volume (L) = 1.11539 + Activity of water = 0.974 + Ionic strength = 1.026e-003 + Mass of water (kg) = 9.948e-001 + Total alkalinity (eq/kg) = 1.230e-009 + Total CO2 (mol/kg) = 1.519e+000 + Temperature (deg C) = 75.00 + Pressure (atm) = 469.52 + Electrical balance (eq) = -1.223e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 21 + Total H = 1.104369e+002 + Total O = 5.824097e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 1.026e-003 9.888e-004 -2.989 -3.005 -0.016 0.00 + OH- 3.113e-010 2.994e-010 -9.507 -9.524 -0.017 -5.83 + H2O 5.551e+001 9.742e-001 1.744 -0.011 0.000 18.11 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -104.603 -104.603 0.000 32.22 +C(4) 1.519e+000 + CO2 1.518e+000 1.519e+000 0.181 0.181 0.000 28.18 + HCO3- 1.026e-003 9.875e-004 -2.989 -3.005 -0.017 26.41 + CO3-2 1.374e-010 1.179e-010 -9.862 -9.929 -0.067 -1.30 +H(0) 1.213e-034 + H2 6.065e-035 6.067e-035 -34.217 -34.217 0.000 28.38 +O(0) 5.998e-011 + O2 2.999e-011 3.000e-011 -10.523 -10.523 0.000 31.84 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(348 K, 470 atm) + + CH4(g) -101.94 -104.60 -2.66 CH4 + CO2(g) 1.90 0.18 -1.72 CO2 Pressure 463.0 atm, phi 0.372. + H2(g) -31.08 -34.22 -3.13 H2 + H2O(g) -0.31 -0.01 0.29 H2O Pressure 6.5 atm, phi 0.076. + O2(g) -7.17 -10.52 -3.36 O2 + + +Reaction step 24. + +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 544.80 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 4.60e-002 liters/mole + P * Vm / RT: 0.87735 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.73 5.372e+002 0.364 2.049e+001 2.143e+001 9.443e-001 +H2O(g) 0.88 7.586e+000 0.068 2.878e-001 3.026e-001 1.485e-002 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.576e+000 1.567e+000 + +----------------------------Description of solution---------------------------- + + pH = 2.983 Charge balance + pe = 12.355 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 978 + Density (g/cm3) = 1.02055 + Volume (L) = 1.11734 + Activity of water = 0.973 + Ionic strength = 1.079e-003 + Mass of water (kg) = 9.945e-001 + Total alkalinity (eq/kg) = 1.230e-009 + Total CO2 (mol/kg) = 1.576e+000 + Temperature (deg C) = 75.00 + Pressure (atm) = 544.80 + Electrical balance (eq) = -1.223e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 20 + Total H = 1.104072e+002 + Total O = 5.833750e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 1.079e-003 1.039e-003 -2.967 -2.983 -0.016 0.00 + OH- 3.163e-010 3.039e-010 -9.500 -9.517 -0.017 -6.01 + H2O 5.551e+001 9.732e-001 1.744 -0.012 0.000 18.06 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -104.617 -104.617 0.000 32.22 +C(4) 1.576e+000 + CO2 1.574e+000 1.575e+000 0.197 0.197 0.000 28.93 + HCO3- 1.079e-003 1.038e-003 -2.967 -2.984 -0.017 26.52 + CO3-2 1.471e-010 1.258e-010 -9.832 -9.900 -0.068 -0.77 +H(0) 1.132e-034 + H2 5.659e-035 5.660e-035 -34.247 -34.247 0.000 28.36 +O(0) 6.001e-011 + O2 3.000e-011 3.001e-011 -10.523 -10.523 0.000 31.68 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(348 K, 545 atm) + + CH4(g) -102.02 -104.62 -2.60 CH4 + CO2(g) 1.90 0.20 -1.70 CO2 Pressure 537.2 atm, phi 0.364. + H2(g) -31.11 -34.25 -3.13 H2 + H2O(g) -0.29 -0.01 0.27 H2O Pressure 7.6 atm, phi 0.068. + O2(g) -7.13 -10.52 -3.40 O2 + + +Reaction step 25. + +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 636.28 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 4.41e-002 liters/mole + P * Vm / RT: 0.98131 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.80 6.274e+002 0.360 2.143e+001 2.238e+001 9.471e-001 +H2O(g) 0.95 8.849e+000 0.062 3.026e-001 3.156e-001 1.300e-002 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.629e+000 1.620e+000 + +----------------------------Description of solution---------------------------- + + pH = 2.959 Charge balance + pe = 12.378 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 1035 + Density (g/cm3) = 1.02342 + Volume (L) = 1.11879 + Activity of water = 0.972 + Ionic strength = 1.142e-003 + Mass of water (kg) = 9.943e-001 + Total alkalinity (eq/kg) = 1.230e-009 + Total CO2 (mol/kg) = 1.629e+000 + Temperature (deg C) = 75.00 + Pressure (atm) = 636.28 + Electrical balance (eq) = -1.223e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 25 + Total H = 1.103812e+002 + Total O = 5.843032e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 1.142e-003 1.099e-003 -2.942 -2.959 -0.017 0.00 + OH- 3.239e-010 3.109e-010 -9.490 -9.507 -0.018 -6.21 + H2O 5.551e+001 9.723e-001 1.744 -0.012 0.000 17.99 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -104.635 -104.635 0.000 32.22 +C(4) 1.629e+000 + CO2 1.628e+000 1.628e+000 0.212 0.212 0.000 29.79 + HCO3- 1.142e-003 1.098e-003 -2.942 -2.960 -0.017 26.66 + CO3-2 1.594e-010 1.359e-010 -9.797 -9.867 -0.069 -0.17 +H(0) 1.041e-034 + H2 5.206e-035 5.207e-035 -34.284 -34.283 0.000 28.33 +O(0) 6.001e-011 + O2 3.001e-011 3.001e-011 -10.523 -10.523 0.000 31.51 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(348 K, 636 atm) + + CH4(g) -102.10 -104.64 -2.53 CH4 + CO2(g) 1.89 0.21 -1.68 CO2 Pressure 627.4 atm, phi 0.360. + H2(g) -31.15 -34.28 -3.13 H2 + H2O(g) -0.26 -0.01 0.25 H2O Pressure 8.8 atm, phi 0.062. + O2(g) -7.08 -10.52 -3.45 O2 + + +Reaction step 26. + +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 748.40 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 4.23e-002 liters/mole + P * Vm / RT: 1.10714 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.87 7.381e+002 0.363 2.238e+001 2.333e+001 9.548e-001 +H2O(g) 1.01 1.032e+001 0.057 3.156e-001 3.263e-001 1.063e-002 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.675e+000 1.665e+000 + +----------------------------Description of solution---------------------------- + + pH = 2.931 Charge balance + pe = 12.405 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 1105 + Density (g/cm3) = 1.02658 + Volume (L) = 1.11926 + Activity of water = 0.972 + Ionic strength = 1.220e-003 + Mass of water (kg) = 9.941e-001 + Total alkalinity (eq/kg) = 1.229e-009 + Total CO2 (mol/kg) = 1.675e+000 + Temperature (deg C) = 75.00 + Pressure (atm) = 748.40 + Electrical balance (eq) = -1.222e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 27 + Total H = 1.103599e+002 + Total O = 5.851008e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 1.220e-003 1.173e-003 -2.914 -2.931 -0.017 0.00 + OH- 3.352e-010 3.215e-010 -9.475 -9.493 -0.018 -6.44 + H2O 5.551e+001 9.715e-001 1.744 -0.013 0.000 17.91 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -104.660 -104.660 0.000 32.22 +C(4) 1.675e+000 + CO2 1.674e+000 1.674e+000 0.224 0.224 0.000 30.79 + HCO3- 1.220e-003 1.171e-003 -2.914 -2.931 -0.018 26.82 + CO3-2 1.753e-010 1.488e-010 -9.756 -9.827 -0.071 0.53 +H(0) 9.405e-035 + H2 4.702e-035 4.704e-035 -34.328 -34.328 0.000 28.29 +O(0) 6.001e-011 + O2 3.000e-011 3.001e-011 -10.523 -10.523 0.000 31.30 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(348 K, 748 atm) + + CH4(g) -102.21 -104.66 -2.45 CH4 + CO2(g) 1.88 0.22 -1.66 CO2 Pressure 738.1 atm, phi 0.363. + H2(g) -31.19 -34.33 -3.13 H2 + H2O(g) -0.23 -0.01 0.22 H2O Pressure 10.3 atm, phi 0.057. + O2(g) -7.02 -10.52 -3.51 O2 + + +Reaction step 27. + +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 887.80 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 4.06e-002 liters/mole + P * Vm / RT: 1.26122 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.94 8.758e+002 0.375 2.333e+001 2.431e+001 9.704e-001 +H2O(g) 1.08 1.203e+001 0.053 3.263e-001 3.339e-001 7.633e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.705e+000 1.695e+000 + +----------------------------Description of solution---------------------------- + + pH = 2.898 Charge balance + pe = 12.435 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 1192 + Density (g/cm3) = 1.03007 + Volume (L) = 1.11800 + Activity of water = 0.971 + Ionic strength = 1.317e-003 + Mass of water (kg) = 9.940e-001 + Total alkalinity (eq/kg) = 1.228e-009 + Total CO2 (mol/kg) = 1.705e+000 + Temperature (deg C) = 75.00 + Pressure (atm) = 887.80 + Electrical balance (eq) = -1.221e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 31 + Total H = 1.103446e+002 + Total O = 5.856166e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 1.317e-003 1.265e-003 -2.880 -2.898 -0.018 0.00 + OH- 3.522e-010 3.373e-010 -9.453 -9.472 -0.019 -6.70 + H2O 5.551e+001 9.710e-001 1.744 -0.013 0.000 17.82 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -104.693 -104.693 0.000 32.22 +C(4) 1.705e+000 + CO2 1.704e+000 1.704e+000 0.231 0.232 0.000 31.94 + HCO3- 1.317e-003 1.263e-003 -2.880 -2.899 -0.018 27.01 + CO3-2 1.964e-010 1.659e-010 -9.707 -9.780 -0.073 1.35 +H(0) 8.295e-035 + H2 4.147e-035 4.149e-035 -34.382 -34.382 0.000 28.25 +O(0) 6.001e-011 + O2 3.001e-011 3.002e-011 -10.523 -10.523 0.000 31.07 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(348 K, 888 atm) + + CH4(g) -102.34 -104.69 -2.35 CH4 + CO2(g) 1.86 0.23 -1.63 CO2 Pressure 875.8 atm, phi 0.375. + H2(g) -31.25 -34.38 -3.13 H2 + H2O(g) -0.20 -0.01 0.18 H2O Pressure 12.0 atm, phi 0.053. + O2(g) -6.94 -10.52 -3.58 O2 + + +Reaction step 28. + +Using solution 1. +Using gas phase 1. +Using temperature 3. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 1064.99 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 3.90e-002 liters/mole + P * Vm / RT: 1.45380 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 3.02 1.051e+003 0.401 2.431e+001 2.530e+001 9.986e-001 +H2O(g) 1.15 1.403e+001 0.051 3.339e-001 3.377e-001 3.793e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.706e+000 1.696e+000 + +----------------------------Description of solution---------------------------- + + pH = 2.859 Charge balance + pe = 12.471 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 75 oC) = 1305 + Density (g/cm3) = 1.03404 + Volume (L) = 1.11377 + Activity of water = 0.971 + Ionic strength = 1.443e-003 + Mass of water (kg) = 9.939e-001 + Total alkalinity (eq/kg) = 1.228e-009 + Total CO2 (mol/kg) = 1.706e+000 + Temperature (deg C) = 75.00 + Pressure (atm) = 1064.99 + Electrical balance (eq) = -1.220e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 37 + Total H = 1.103371e+002 + Total O = 5.856063e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 1.443e-003 1.383e-003 -2.841 -2.859 -0.018 0.00 + OH- 3.781e-010 3.616e-010 -9.422 -9.442 -0.019 -7.01 + H2O 5.551e+001 9.710e-001 1.744 -0.013 0.000 17.71 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -104.738 -104.738 0.000 32.22 +C(4) 1.706e+000 + CO2 1.705e+000 1.706e+000 0.232 0.232 0.000 33.27 + HCO3- 1.443e-003 1.381e-003 -2.841 -2.860 -0.019 27.23 + CO3-2 2.252e-010 1.892e-010 -9.647 -9.723 -0.076 2.32 +H(0) 7.079e-035 + H2 3.539e-035 3.541e-035 -34.451 -34.451 0.000 28.21 +O(0) 6.002e-011 + O2 3.001e-011 3.002e-011 -10.523 -10.523 0.000 30.79 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(348 K, 1065 atm) + + CH4(g) -102.51 -104.74 -2.23 CH4 + CO2(g) 1.84 0.23 -1.61 CO2 Pressure 1051.0 atm, phi 0.401. + H2(g) -31.32 -34.45 -3.13 H2 + H2O(g) -0.15 -0.01 0.14 H2O Pressure 14.0 atm, phi 0.051. + O2(g) -6.85 -10.52 -3.67 O2 + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 4. +------------------------------------ + + USE solution 1 + USE gas_phase 1 + USE reaction 1 + REACTION_TEMPERATURE 4 + 100 + USER_GRAPH 2 + -headings 100C + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass), +but is not in solution or other phases. +Using solution 1. +Using gas phase 1. +Using temperature 4. +Using reaction 1. + +Reaction 1. + + 0.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 1.00 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 3.04e+001 liters/mole + P * Vm / RT: 0.99132 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) -99.99 0.000e+000 1.000 0.000e+000 0.000e+000 0.000e+000 +H2O(g) -0.00 9.971e-001 0.991 0.000e+000 3.285e-002 3.285e-002 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Pure water + +----------------------------Description of solution---------------------------- + + pH = 6.120 Charge balance + pe = 6.720 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 1 + Density (g/cm3) = 0.95835 + Volume (L) = 1.04285 + Activity of water = 1.000 + Ionic strength = 7.610e-007 + Mass of water (kg) = 9.994e-001 + Total alkalinity (eq/kg) = 1.217e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 100.00 + Pressure (atm) = 1.00 + Electrical balance (eq) = -1.217e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.08 + Iterations = 23 + Total H = 1.109467e+002 + Total O = 5.547337e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 7.616e-007 7.607e-007 -6.118 -6.119 -0.001 -5.96 + H+ 7.604e-007 7.594e-007 -6.119 -6.120 -0.001 0.00 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.80 +H(0) 1.629e-029 + H2 8.146e-030 8.146e-030 -29.089 -29.089 0.000 28.57 +O(0) 2.746e-015 + O2 1.373e-015 1.373e-015 -14.862 -14.862 0.000 33.90 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(373 K, 1 atm) + + H2(g) -25.99 -29.09 -3.10 H2 + H2O(g) -0.00 -0.00 0.00 H2O Pressure 1.0 atm, phi 0.991. + O2(g) -11.75 -14.86 -3.11 O2 + + +Reaction step 2. + +Using solution 1. +Using gas phase 1. +Using temperature 4. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 23.30 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 1.23e+000 liters/mole + P * Vm / RT: 0.93389 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.35 2.216e+001 0.939 0.000e+000 7.749e-001 7.749e-001 +H2O(g) 0.06 1.138e+000 0.877 3.285e-002 3.980e-002 6.953e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 2.253e-001 2.251e-001 + +----------------------------Description of solution---------------------------- + + pH = 3.536 Charge balance + pe = 9.310 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 365 + Density (g/cm3) = 0.96456 + Volume (L) = 1.05771 + Activity of water = 0.996 + Ionic strength = 2.980e-004 + Mass of water (kg) = 9.993e-001 + Total alkalinity (eq/kg) = 1.217e-009 + Total CO2 (mol/kg) = 2.253e-001 + Temperature (deg C) = 100.00 + Pressure (atm) = 23.30 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 31 + Total H = 1.109328e+002 + Total O = 5.591664e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 2.980e-004 2.914e-004 -3.526 -3.536 -0.010 0.00 + OH- 2.059e-009 2.011e-009 -8.686 -8.697 -0.010 -6.02 + H2O 5.551e+001 9.962e-001 1.744 -0.002 0.000 18.78 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -87.927 -87.927 0.000 32.22 +C(4) 2.253e-001 + CO2 2.250e-001 2.250e-001 -0.648 -0.648 0.000 21.03 + HCO3- 2.980e-004 2.912e-004 -3.526 -3.536 -0.010 24.63 + CO3-2 7.857e-011 7.164e-011 -10.105 -10.145 -0.040 -8.82 +H(0) 1.556e-029 + H2 7.780e-030 7.781e-030 -29.109 -29.109 0.000 28.56 +O(0) 2.872e-015 + O2 1.436e-015 1.436e-015 -14.843 -14.843 0.000 33.82 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(373 K, 23 atm) + + CH4(g) -84.88 -87.93 -3.04 CH4 + CO2(g) 1.30 -0.65 -1.95 CO2 Pressure 22.2 atm, phi 0.939. + H2(g) -26.01 -29.11 -3.10 H2 + H2O(g) -0.00 -0.00 -0.00 H2O Pressure 1.1 atm, phi 0.877. + O2(g) -11.72 -14.84 -3.13 O2 + + +Reaction step 3. + +Using solution 1. +Using gas phase 1. +Using temperature 4. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 44.13 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 6.09e-001 liters/mole + P * Vm / RT: 0.87714 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.63 4.284e+001 0.888 7.749e-001 1.595e+000 8.200e-001 +H2O(g) 0.11 1.293e+000 0.779 3.980e-002 4.815e-002 8.344e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 4.055e-001 4.052e-001 + +----------------------------Description of solution---------------------------- + + pH = 3.406 Charge balance + pe = 1.982 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 492 + Density (g/cm3) = 0.96949 + Volume (L) = 1.06944 + Activity of water = 0.993 + Ionic strength = 4.029e-004 + Mass of water (kg) = 9.991e-001 + Total alkalinity (eq/kg) = 1.217e-009 + Total CO2 (mol/kg) = 4.055e-001 + Temperature (deg C) = 100.00 + Pressure (atm) = 44.13 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 35 + Total H = 1.109161e+002 + Total O = 5.626837e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 4.029e-004 3.925e-004 -3.395 -3.406 -0.011 0.00 + OH- 1.555e-009 1.514e-009 -8.808 -8.820 -0.012 -6.11 + H2O 5.551e+001 9.931e-001 1.744 -0.003 0.000 18.76 +C(-4) 9.398e-029 + CH4 9.398e-029 9.399e-029 -28.027 -28.027 0.000 32.22 +C(4) 4.055e-001 + CO2 4.051e-001 4.051e-001 -0.392 -0.392 0.000 21.38 + HCO3- 4.029e-004 3.923e-004 -3.395 -3.406 -0.012 24.70 + CO3-2 8.150e-011 7.325e-011 -10.089 -10.135 -0.046 -8.56 +H(0) 1.252e-014 + H2 6.258e-015 6.259e-015 -14.204 -14.204 0.000 28.55 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -44.672 -44.672 0.000 33.76 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(373 K, 44 atm) + + CH4(g) -25.00 -28.03 -3.02 CH4 + CO2(g) 1.55 -0.39 -1.94 CO2 Pressure 42.8 atm, phi 0.888. + H2(g) -11.10 -14.20 -3.10 H2 + H2O(g) 0.00 -0.00 -0.01 H2O Pressure 1.3 atm, phi 0.779. + O2(g) -41.53 -44.67 -3.14 O2 + + +Reaction step 4. + +Using solution 1. +Using gas phase 1. +Using temperature 4. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 63.41 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 3.98e-001 liters/mole + P * Vm / RT: 0.82509 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.79 6.194e+001 0.843 1.595e+000 2.452e+000 8.568e-001 +H2O(g) 0.17 1.465e+000 0.694 4.815e-002 5.800e-002 9.850e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.489e-001 5.483e-001 + +----------------------------Description of solution---------------------------- + + pH = 3.339 Charge balance + pe = 1.909 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 576 + Density (g/cm3) = 0.97342 + Volume (L) = 1.07863 + Activity of water = 0.991 + Ionic strength = 4.715e-004 + Mass of water (kg) = 9.989e-001 + Total alkalinity (eq/kg) = 1.217e-009 + Total CO2 (mol/kg) = 5.489e-001 + Temperature (deg C) = 100.00 + Pressure (atm) = 63.41 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 24 + Total H = 1.108964e+002 + Total O = 5.654487e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 4.715e-004 4.585e-004 -3.327 -3.339 -0.012 0.00 + OH- 1.352e-009 1.313e-009 -8.869 -8.882 -0.013 -6.19 + H2O 5.551e+001 9.907e-001 1.744 -0.004 0.000 18.74 +C(-4) 1.669e-027 + CH4 1.669e-027 1.669e-027 -26.778 -26.778 0.000 32.22 +C(4) 5.489e-001 + CO2 5.484e-001 5.485e-001 -0.261 -0.261 0.000 21.69 + HCO3- 4.715e-004 4.582e-004 -3.327 -3.339 -0.012 24.76 + CO3-2 8.387e-011 7.477e-011 -10.076 -10.126 -0.050 -8.33 +H(0) 2.354e-014 + H2 1.177e-014 1.177e-014 -13.929 -13.929 0.000 28.54 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -45.238 -45.238 0.000 33.69 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(373 K, 63 atm) + + CH4(g) -23.77 -26.78 -3.01 CH4 + CO2(g) 1.67 -0.26 -1.94 CO2 Pressure 61.9 atm, phi 0.843. + H2(g) -10.83 -13.93 -3.10 H2 + H2O(g) 0.01 -0.00 -0.01 H2O Pressure 1.5 atm, phi 0.694. + O2(g) -42.09 -45.24 -3.15 O2 + + +Reaction step 5. + +Using solution 1. +Using gas phase 1. +Using temperature 4. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 81.19 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 2.94e-001 liters/mole + P * Vm / RT: 0.77826 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.90 7.954e+001 0.804 2.452e+000 3.338e+000 8.859e-001 +H2O(g) 0.22 1.655e+000 0.620 5.800e-002 6.944e-002 1.144e-002 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 6.632e-001 6.624e-001 + +----------------------------Description of solution---------------------------- + + pH = 3.296 Charge balance + pe = 1.857 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 636 + Density (g/cm3) = 0.97657 + Volume (L) = 1.08581 + Activity of water = 0.989 + Ionic strength = 5.210e-004 + Mass of water (kg) = 9.987e-001 + Total alkalinity (eq/kg) = 1.218e-009 + Total CO2 (mol/kg) = 6.632e-001 + Temperature (deg C) = 100.00 + Pressure (atm) = 81.19 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 22 + Total H = 1.108736e+002 + Total O = 5.676155e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 5.210e-004 5.060e-004 -3.283 -3.296 -0.013 0.00 + OH- 1.243e-009 1.205e-009 -8.906 -8.919 -0.013 -6.27 + H2O 5.551e+001 9.887e-001 1.744 -0.005 0.000 18.72 +C(-4) 1.121e-026 + CH4 1.121e-026 1.121e-026 -25.950 -25.950 0.000 32.22 +C(4) 6.632e-001 + CO2 6.627e-001 6.628e-001 -0.179 -0.179 0.000 21.98 + HCO3- 5.210e-004 5.056e-004 -3.283 -3.296 -0.013 24.81 + CO3-2 8.593e-011 7.619e-011 -10.066 -10.118 -0.052 -8.12 +H(0) 3.576e-014 + H2 1.788e-014 1.788e-014 -13.748 -13.748 0.000 28.53 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -45.616 -45.616 0.000 33.64 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(373 K, 81 atm) + + CH4(g) -22.96 -25.95 -2.99 CH4 + CO2(g) 1.75 -0.18 -1.93 CO2 Pressure 79.5 atm, phi 0.804. + H2(g) -10.65 -13.75 -3.10 H2 + H2O(g) 0.01 -0.00 -0.02 H2O Pressure 1.7 atm, phi 0.620. + O2(g) -42.46 -45.62 -3.16 O2 + + +Reaction step 6. + +Using solution 1. +Using gas phase 1. +Using temperature 4. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 97.67 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 2.31e-001 liters/mole + P * Vm / RT: 0.73690 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 1.98 9.580e+001 0.770 3.338e+000 4.246e+000 9.083e-001 +H2O(g) 0.27 1.862e+000 0.556 6.944e-002 8.254e-002 1.310e-002 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 7.553e-001 7.541e-001 + +----------------------------Description of solution---------------------------- + + pH = 3.266 Charge balance + pe = 2.060 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 681 + Density (g/cm3) = 0.97912 + Volume (L) = 1.09145 + Activity of water = 0.987 + Ionic strength = 5.587e-004 + Mass of water (kg) = 9.985e-001 + Total alkalinity (eq/kg) = 1.218e-009 + Total CO2 (mol/kg) = 7.553e-001 + Temperature (deg C) = 100.00 + Pressure (atm) = 97.67 + Electrical balance (eq) = -1.217e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 23 + Total H = 1.108474e+002 + Total O = 5.693194e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 5.587e-004 5.420e-004 -3.253 -3.266 -0.013 0.00 + OH- 1.175e-009 1.139e-009 -8.930 -8.944 -0.014 -6.33 + H2O 5.551e+001 9.872e-001 1.744 -0.006 0.000 18.71 +C(-4) 5.146e-028 + CH4 5.146e-028 5.147e-028 -27.288 -27.288 0.000 32.22 +C(4) 7.553e-001 + CO2 7.547e-001 7.548e-001 -0.122 -0.122 0.000 22.25 + HCO3- 5.587e-004 5.416e-004 -3.253 -3.266 -0.013 24.86 + CO3-2 8.777e-011 7.751e-011 -10.057 -10.111 -0.054 -7.93 +H(0) 1.586e-014 + H2 7.932e-015 7.933e-015 -14.101 -14.101 0.000 28.52 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -44.924 -44.924 0.000 33.58 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(373 K, 98 atm) + + CH4(g) -24.31 -27.29 -2.98 CH4 + CO2(g) 1.80 -0.12 -1.92 CO2 Pressure 95.8 atm, phi 0.770. + H2(g) -11.00 -14.10 -3.10 H2 + H2O(g) 0.02 -0.01 -0.02 H2O Pressure 1.9 atm, phi 0.556. + O2(g) -41.76 -44.92 -3.17 O2 + + +Reaction step 7. + +Using solution 1. +Using gas phase 1. +Using temperature 4. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 113.09 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 1.90e-001 liters/mole + P * Vm / RT: 0.70109 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.05 1.110e+002 0.740 4.246e+000 5.171e+000 9.249e-001 +H2O(g) 0.32 2.089e+000 0.499 8.254e-002 9.733e-002 1.479e-002 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 8.307e-001 8.292e-001 + +----------------------------Description of solution---------------------------- + + pH = 3.244 Charge balance + pe = 2.015 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 717 + Density (g/cm3) = 0.98123 + Volume (L) = 1.09595 + Activity of water = 0.986 + Ionic strength = 5.885e-004 + Mass of water (kg) = 9.982e-001 + Total alkalinity (eq/kg) = 1.219e-009 + Total CO2 (mol/kg) = 8.307e-001 + Temperature (deg C) = 100.00 + Pressure (atm) = 113.09 + Electrical balance (eq) = -1.217e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 22 + Total H = 1.108178e+002 + Total O = 5.706733e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 5.885e-004 5.706e-004 -3.230 -3.244 -0.013 0.00 + OH- 1.130e-009 1.094e-009 -8.947 -8.961 -0.014 -6.40 + H2O 5.551e+001 9.859e-001 1.744 -0.006 0.000 18.70 +C(-4) 1.918e-027 + CH4 1.918e-027 1.918e-027 -26.717 -26.717 0.000 32.22 +C(4) 8.307e-001 + CO2 8.301e-001 8.302e-001 -0.081 -0.081 0.000 22.49 + HCO3- 5.885e-004 5.701e-004 -3.230 -3.244 -0.014 24.90 + CO3-2 8.945e-011 7.876e-011 -10.048 -10.104 -0.055 -7.75 +H(0) 2.132e-014 + H2 1.066e-014 1.066e-014 -13.972 -13.972 0.000 28.52 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -45.193 -45.193 0.000 33.54 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(373 K, 113 atm) + + CH4(g) -23.75 -26.72 -2.96 CH4 + CO2(g) 1.84 -0.08 -1.92 CO2 Pressure 111.0 atm, phi 0.740. + H2(g) -10.87 -13.97 -3.10 H2 + H2O(g) 0.02 -0.01 -0.02 H2O Pressure 2.1 atm, phi 0.499. + O2(g) -42.02 -45.19 -3.17 O2 + + +Reaction step 8. + +Using solution 1. +Using gas phase 1. +Using temperature 4. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 127.80 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 1.61e-001 liters/mole + P * Vm / RT: 0.67082 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.10 1.255e+002 0.713 5.171e+000 6.108e+000 9.370e-001 +H2O(g) 0.37 2.338e+000 0.450 9.733e-002 1.138e-001 1.649e-002 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 8.940e-001 8.922e-001 + +----------------------------Description of solution---------------------------- + + pH = 3.226 Charge balance + pe = 1.887 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 747 + Density (g/cm3) = 0.98304 + Volume (L) = 1.09959 + Activity of water = 0.985 + Ionic strength = 6.132e-004 + Mass of water (kg) = 9.979e-001 + Total alkalinity (eq/kg) = 1.220e-009 + Total CO2 (mol/kg) = 8.940e-001 + Temperature (deg C) = 100.00 + Pressure (atm) = 127.80 + Electrical balance (eq) = -1.217e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 21 + Total H = 1.107848e+002 + Total O = 5.717674e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 6.132e-004 5.942e-004 -3.212 -3.226 -0.014 0.00 + OH- 1.098e-009 1.062e-009 -8.959 -8.974 -0.014 -6.46 + H2O 5.551e+001 9.848e-001 1.744 -0.007 0.000 18.68 +C(-4) 2.979e-026 + CH4 2.979e-026 2.979e-026 -25.526 -25.526 0.000 32.22 +C(4) 8.940e-001 + CO2 8.934e-001 8.935e-001 -0.049 -0.049 0.000 22.72 + HCO3- 6.132e-004 5.936e-004 -3.212 -3.226 -0.014 24.94 + CO3-2 9.104e-011 7.996e-011 -10.041 -10.097 -0.056 -7.59 +H(0) 4.120e-014 + H2 2.060e-014 2.060e-014 -13.686 -13.686 0.000 28.51 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -45.777 -45.777 0.000 33.49 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(373 K, 128 atm) + + CH4(g) -22.58 -25.53 -2.95 CH4 + CO2(g) 1.86 -0.05 -1.91 CO2 Pressure 125.5 atm, phi 0.713. + H2(g) -10.59 -13.69 -3.10 H2 + H2O(g) 0.02 -0.01 -0.03 H2O Pressure 2.3 atm, phi 0.450. + O2(g) -42.60 -45.78 -3.18 O2 + + +Reaction step 9. + +Using solution 1. +Using gas phase 1. +Using temperature 4. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 142.14 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 1.39e-001 liters/mole + P * Vm / RT: 0.64603 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.14 1.395e+002 0.688 6.108e+000 7.053e+000 9.456e-001 +H2O(g) 0.42 2.611e+000 0.406 1.138e-001 1.320e-001 1.818e-002 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 9.488e-001 9.465e-001 + +----------------------------Description of solution---------------------------- + + pH = 3.212 Charge balance + pe = 1.838 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 773 + Density (g/cm3) = 0.98462 + Volume (L) = 1.10262 + Activity of water = 0.984 + Ionic strength = 6.344e-004 + Mass of water (kg) = 9.976e-001 + Total alkalinity (eq/kg) = 1.220e-009 + Total CO2 (mol/kg) = 9.488e-001 + Temperature (deg C) = 100.00 + Pressure (atm) = 142.14 + Electrical balance (eq) = -1.217e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 22 + Total H = 1.107484e+002 + Total O = 5.726730e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 6.344e-004 6.144e-004 -3.198 -3.212 -0.014 0.00 + OH- 1.074e-009 1.039e-009 -8.969 -8.983 -0.015 -6.51 + H2O 5.551e+001 9.839e-001 1.744 -0.007 0.000 18.67 +C(-4) 9.902e-026 + CH4 9.902e-026 9.903e-026 -25.004 -25.004 0.000 32.22 +C(4) 9.488e-001 + CO2 9.482e-001 9.483e-001 -0.023 -0.023 0.000 22.94 + HCO3- 6.344e-004 6.139e-004 -3.198 -3.212 -0.014 24.99 + CO3-2 9.257e-011 8.114e-011 -10.034 -10.091 -0.057 -7.43 +H(0) 5.434e-014 + H2 2.717e-014 2.717e-014 -13.566 -13.566 0.000 28.50 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -46.029 -46.029 0.000 33.45 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(373 K, 142 atm) + + CH4(g) -22.07 -25.00 -2.94 CH4 + CO2(g) 1.88 -0.02 -1.91 CO2 Pressure 139.5 atm, phi 0.688. + H2(g) -10.47 -13.57 -3.10 H2 + H2O(g) 0.03 -0.01 -0.03 H2O Pressure 2.6 atm, phi 0.406. + O2(g) -42.84 -46.03 -3.19 O2 + + +Reaction step 10. + +Using solution 1. +Using gas phase 1. +Using temperature 4. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 156.52 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 1.23e-001 liters/mole + P * Vm / RT: 0.62666 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.19 1.536e+002 0.665 7.053e+000 8.005e+000 9.515e-001 +H2O(g) 0.46 2.913e+000 0.367 1.320e-001 1.518e-001 1.983e-002 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 9.978e-001 9.951e-001 + +----------------------------Description of solution---------------------------- + + pH = 3.199 Charge balance + pe = 1.906 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 796 + Density (g/cm3) = 0.98607 + Volume (L) = 1.10522 + Activity of water = 0.983 + Ionic strength = 6.534e-004 + Mass of water (kg) = 9.973e-001 + Total alkalinity (eq/kg) = 1.221e-009 + Total CO2 (mol/kg) = 9.978e-001 + Temperature (deg C) = 100.00 + Pressure (atm) = 156.52 + Electrical balance (eq) = -1.217e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 23 + Total H = 1.107088e+002 + Total O = 5.734457e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 6.534e-004 6.326e-004 -3.185 -3.199 -0.014 0.00 + OH- 1.056e-009 1.020e-009 -8.977 -8.991 -0.015 -6.57 + H2O 5.551e+001 9.830e-001 1.744 -0.007 0.000 18.66 +C(-4) 3.722e-026 + CH4 3.722e-026 3.722e-026 -25.429 -25.429 0.000 32.22 +C(4) 9.978e-001 + CO2 9.972e-001 9.973e-001 -0.001 -0.001 0.000 23.16 + HCO3- 6.534e-004 6.320e-004 -3.185 -3.199 -0.014 25.03 + CO3-2 9.409e-011 8.234e-011 -10.026 -10.084 -0.058 -7.28 +H(0) 4.165e-014 + H2 2.083e-014 2.083e-014 -13.681 -13.681 0.000 28.50 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -45.810 -45.810 0.000 33.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(373 K, 157 atm) + + CH4(g) -22.50 -25.43 -2.92 CH4 + CO2(g) 1.90 -0.00 -1.90 CO2 Pressure 153.6 atm, phi 0.665. + H2(g) -10.58 -13.68 -3.10 H2 + H2O(g) 0.03 -0.01 -0.04 H2O Pressure 2.9 atm, phi 0.367. + O2(g) -42.61 -45.81 -3.20 O2 + + +Reaction step 11. + +Using solution 1. +Using gas phase 1. +Using temperature 4. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 171.35 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 1.09e-001 liters/mole + P * Vm / RT: 0.61268 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.23 1.681e+002 0.644 8.005e+000 8.960e+000 9.551e-001 +H2O(g) 0.51 3.250e+000 0.331 1.518e-001 1.732e-001 2.140e-002 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.043e+000 1.040e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.187 Charge balance + pe = 1.818 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 817 + Density (g/cm3) = 0.98743 + Volume (L) = 1.10753 + Activity of water = 0.982 + Ionic strength = 6.712e-004 + Mass of water (kg) = 9.969e-001 + Total alkalinity (eq/kg) = 1.222e-009 + Total CO2 (mol/kg) = 1.043e+000 + Temperature (deg C) = 100.00 + Pressure (atm) = 171.35 + Electrical balance (eq) = -1.218e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 26 + Total H = 1.106660e+002 + Total O = 5.741290e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 6.712e-004 6.495e-004 -3.173 -3.187 -0.014 0.00 + OH- 1.041e-009 1.005e-009 -8.983 -8.998 -0.015 -6.63 + H2O 5.551e+001 9.823e-001 1.744 -0.008 0.000 18.64 +C(-4) 2.372e-025 + CH4 2.372e-025 2.372e-025 -24.625 -24.625 0.000 32.22 +C(4) 1.043e+000 + CO2 1.043e+000 1.043e+000 0.018 0.018 0.000 23.39 + HCO3- 6.712e-004 6.489e-004 -3.173 -3.188 -0.015 25.07 + CO3-2 9.566e-011 8.358e-011 -10.019 -10.078 -0.059 -7.12 +H(0) 6.487e-014 + H2 3.243e-014 3.244e-014 -13.489 -13.489 0.000 28.49 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -46.206 -46.206 0.000 33.36 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(373 K, 171 atm) + + CH4(g) -21.71 -24.62 -2.91 CH4 + CO2(g) 1.92 0.02 -1.90 CO2 Pressure 168.1 atm, phi 0.644. + H2(g) -10.39 -13.49 -3.10 H2 + H2O(g) 0.03 -0.01 -0.04 H2O Pressure 3.2 atm, phi 0.331. + O2(g) -43.00 -46.21 -3.20 O2 + + +Reaction step 12. + +Using solution 1. +Using gas phase 1. +Using temperature 4. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 187.08 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 9.89e-002 liters/mole + P * Vm / RT: 0.60411 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.26 1.835e+002 0.623 8.960e+000 9.917e+000 9.571e-001 +H2O(g) 0.56 3.628e+000 0.300 1.732e-001 1.961e-001 2.288e-002 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.087e+000 1.083e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.177 Charge balance + pe = 2.005 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 838 + Density (g/cm3) = 0.98876 + Volume (L) = 1.10966 + Activity of water = 0.982 + Ionic strength = 6.884e-004 + Mass of water (kg) = 9.965e-001 + Total alkalinity (eq/kg) = 1.222e-009 + Total CO2 (mol/kg) = 1.087e+000 + Temperature (deg C) = 100.00 + Pressure (atm) = 187.08 + Electrical balance (eq) = -1.218e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 27 + Total H = 1.106202e+002 + Total O = 5.747576e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 6.884e-004 6.659e-004 -3.162 -3.177 -0.014 0.00 + OH- 1.028e-009 9.930e-010 -8.988 -9.003 -0.015 -6.69 + H2O 5.551e+001 9.815e-001 1.744 -0.008 0.000 18.63 +C(-4) 9.500e-027 + CH4 9.500e-027 9.501e-027 -26.022 -26.022 0.000 32.22 +C(4) 1.087e+000 + CO2 1.086e+000 1.086e+000 0.036 0.036 0.000 23.63 + HCO3- 6.884e-004 6.653e-004 -3.162 -3.177 -0.015 25.11 + CO3-2 9.733e-011 8.491e-011 -10.012 -10.071 -0.059 -6.95 +H(0) 2.845e-014 + H2 1.423e-014 1.423e-014 -13.847 -13.847 0.000 28.48 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -45.503 -45.503 0.000 33.31 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(373 K, 187 atm) + + CH4(g) -23.12 -26.02 -2.90 CH4 + CO2(g) 1.93 0.04 -1.89 CO2 Pressure 183.5 atm, phi 0.623. + H2(g) -10.75 -13.85 -3.10 H2 + H2O(g) 0.04 -0.01 -0.04 H2O Pressure 3.6 atm, phi 0.300. + O2(g) -42.29 -45.50 -3.21 O2 + + +Reaction step 13. + +Using solution 1. +Using gas phase 1. +Using temperature 4. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 204.19 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 9.01e-002 liters/mole + P * Vm / RT: 0.60102 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.30 2.001e+002 0.602 9.917e+000 1.087e+001 9.578e-001 +H2O(g) 0.61 4.055e+000 0.271 1.961e-001 2.203e-001 2.422e-002 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.130e+000 1.125e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.166 Charge balance + pe = 1.964 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 859 + Density (g/cm3) = 0.99010 + Volume (L) = 1.11168 + Activity of water = 0.981 + Ionic strength = 7.056e-004 + Mass of water (kg) = 9.960e-001 + Total alkalinity (eq/kg) = 1.224e-009 + Total CO2 (mol/kg) = 1.130e+000 + Temperature (deg C) = 100.00 + Pressure (atm) = 204.19 + Electrical balance (eq) = -1.219e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 29 + Total H = 1.105718e+002 + Total O = 5.753594e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 7.056e-004 6.824e-004 -3.151 -3.166 -0.015 0.00 + OH- 1.018e-009 9.825e-010 -8.992 -9.008 -0.015 -6.76 + H2O 5.551e+001 9.808e-001 1.744 -0.008 0.000 18.61 +C(-4) 2.496e-026 + CH4 2.496e-026 2.497e-026 -25.603 -25.603 0.000 32.22 +C(4) 1.130e+000 + CO2 1.129e+000 1.129e+000 0.053 0.053 0.000 23.88 + HCO3- 7.056e-004 6.817e-004 -3.151 -3.166 -0.015 25.16 + CO3-2 9.914e-011 8.636e-011 -10.004 -10.064 -0.060 -6.77 +H(0) 3.551e-014 + H2 1.776e-014 1.776e-014 -13.751 -13.751 0.000 28.48 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -45.709 -45.709 0.000 33.26 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(373 K, 204 atm) + + CH4(g) -22.72 -25.60 -2.88 CH4 + CO2(g) 1.94 0.05 -1.89 CO2 Pressure 200.1 atm, phi 0.602. + H2(g) -10.65 -13.75 -3.10 H2 + H2O(g) 0.04 -0.01 -0.05 H2O Pressure 4.1 atm, phi 0.271. + O2(g) -42.49 -45.71 -3.22 O2 + + +Reaction step 14. + +Using solution 1. +Using gas phase 1. +Using temperature 4. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 223.21 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 8.28e-002 liters/mole + P * Vm / RT: 0.60354 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.34 2.187e+002 0.582 1.087e+001 1.183e+001 9.574e-001 +H2O(g) 0.66 4.541e+000 0.244 2.203e-001 2.457e-001 2.540e-002 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.173e+000 1.168e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.155 Charge balance + pe = 1.953 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 880 + Density (g/cm3) = 0.99148 + Volume (L) = 1.11367 + Activity of water = 0.980 + Ionic strength = 7.234e-004 + Mass of water (kg) = 9.956e-001 + Total alkalinity (eq/kg) = 1.231e-009 + Total CO2 (mol/kg) = 1.173e+000 + Temperature (deg C) = 100.00 + Pressure (atm) = 223.21 + Electrical balance (eq) = -1.225e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 29 + Total H = 1.105210e+002 + Total O = 5.759571e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 7.234e-004 6.994e-004 -3.141 -3.155 -0.015 0.00 + OH- 1.009e-009 9.735e-010 -8.996 -9.012 -0.015 -6.83 + H2O 5.551e+001 9.800e-001 1.744 -0.009 0.000 18.60 +C(-4) 3.727e-026 + CH4 3.727e-026 3.728e-026 -25.429 -25.429 0.000 32.22 +C(4) 1.173e+000 + CO2 1.172e+000 1.172e+000 0.069 0.069 0.000 24.16 + HCO3- 7.234e-004 6.986e-004 -3.141 -3.156 -0.015 25.21 + CO3-2 1.012e-010 8.800e-011 -9.995 -10.056 -0.061 -6.57 +H(0) 3.844e-014 + H2 1.922e-014 1.922e-014 -13.716 -13.716 0.000 28.47 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -45.793 -45.793 0.000 33.21 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(373 K, 223 atm) + + CH4(g) -22.56 -25.43 -2.87 CH4 + CO2(g) 1.95 0.07 -1.88 CO2 Pressure 218.7 atm, phi 0.582. + H2(g) -10.62 -13.72 -3.10 H2 + H2O(g) 0.04 -0.01 -0.05 H2O Pressure 4.5 atm, phi 0.244. + O2(g) -42.56 -45.79 -3.23 O2 + + +Reaction step 15. + +Using solution 1. +Using gas phase 1. +Using temperature 4. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 244.71 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 7.66e-002 liters/mole + P * Vm / RT: 0.61189 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.38 2.396e+002 0.562 1.183e+001 1.279e+001 9.562e-001 +H2O(g) 0.71 5.098e+000 0.220 2.457e-001 2.721e-001 2.636e-002 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.217e+000 1.211e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.144 Charge balance + pe = 1.922 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 903 + Density (g/cm3) = 0.99292 + Volume (L) = 1.11568 + Activity of water = 0.979 + Ionic strength = 7.423e-004 + Mass of water (kg) = 9.951e-001 + Total alkalinity (eq/kg) = 1.232e-009 + Total CO2 (mol/kg) = 1.217e+000 + Temperature (deg C) = 100.00 + Pressure (atm) = 244.71 + Electrical balance (eq) = -1.226e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 36 + Total H = 1.104682e+002 + Total O = 5.765697e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 7.423e-004 7.174e-004 -3.129 -3.144 -0.015 0.00 + OH- 1.001e-009 9.659e-010 -8.999 -9.015 -0.016 -6.91 + H2O 5.551e+001 9.793e-001 1.744 -0.009 0.000 18.58 +C(-4) 8.224e-026 + CH4 8.224e-026 8.225e-026 -25.085 -25.085 0.000 32.22 +C(4) 1.217e+000 + CO2 1.217e+000 1.217e+000 0.085 0.085 0.000 24.47 + HCO3- 7.423e-004 7.166e-004 -3.129 -3.145 -0.015 25.26 + CO3-2 1.035e-010 8.986e-011 -9.985 -10.046 -0.061 -6.36 +H(0) 4.582e-014 + H2 2.291e-014 2.291e-014 -13.640 -13.640 0.000 28.46 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -45.962 -45.962 0.000 33.14 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(373 K, 245 atm) + + CH4(g) -22.24 -25.08 -2.85 CH4 + CO2(g) 1.96 0.09 -1.87 CO2 Pressure 239.6 atm, phi 0.562. + H2(g) -10.54 -13.64 -3.10 H2 + H2O(g) 0.05 -0.01 -0.06 H2O Pressure 5.1 atm, phi 0.220. + O2(g) -42.72 -45.96 -3.24 O2 + + +Reaction step 16. + +Using solution 1. +Using gas phase 1. +Using temperature 4. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 269.32 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 7.12e-002 liters/mole + P * Vm / RT: 0.62636 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.42 2.636e+002 0.543 1.279e+001 1.374e+001 9.543e-001 +H2O(g) 0.76 5.738e+000 0.198 2.721e-001 2.992e-001 2.708e-002 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.264e+000 1.257e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.133 Charge balance + pe = 2.034 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 928 + Density (g/cm3) = 0.99446 + Volume (L) = 1.11774 + Activity of water = 0.978 + Ionic strength = 7.627e-004 + Mass of water (kg) = 9.946e-001 + Total alkalinity (eq/kg) = 1.233e-009 + Total CO2 (mol/kg) = 1.264e+000 + Temperature (deg C) = 100.00 + Pressure (atm) = 269.32 + Electrical balance (eq) = -1.226e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 42 + Total H = 1.104141e+002 + Total O = 5.772131e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 7.627e-004 7.368e-004 -3.118 -3.133 -0.015 0.00 + OH- 9.952e-010 9.598e-010 -9.002 -9.018 -0.016 -7.00 + H2O 5.551e+001 9.785e-001 1.744 -0.009 0.000 18.56 +C(-4) 1.298e-026 + CH4 1.298e-026 1.298e-026 -25.887 -25.887 0.000 32.22 +C(4) 1.264e+000 + CO2 1.263e+000 1.263e+000 0.101 0.102 0.000 24.82 + HCO3- 7.627e-004 7.360e-004 -3.118 -3.133 -0.015 25.33 + CO3-2 1.061e-010 9.203e-011 -9.974 -10.036 -0.062 -6.11 +H(0) 2.818e-014 + H2 1.409e-014 1.409e-014 -13.851 -13.851 0.000 28.45 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -45.559 -45.559 0.000 33.07 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(373 K, 269 atm) + + CH4(g) -23.06 -25.89 -2.83 CH4 + CO2(g) 1.97 0.10 -1.87 CO2 Pressure 263.6 atm, phi 0.543. + H2(g) -10.75 -13.85 -3.10 H2 + H2O(g) 0.06 -0.01 -0.07 H2O Pressure 5.7 atm, phi 0.198. + O2(g) -42.30 -45.56 -3.26 O2 + + +Reaction step 17. + +Using solution 1. +Using gas phase 1. +Using temperature 4. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 297.77 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 6.66e-002 liters/mole + P * Vm / RT: 0.64737 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.46 2.913e+002 0.524 1.374e+001 1.469e+001 9.519e-001 +H2O(g) 0.81 6.476e+000 0.179 2.992e-001 3.267e-001 2.751e-002 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.313e+000 1.305e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.120 Charge balance + pe = 2.103 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 955 + Density (g/cm3) = 0.99611 + Volume (L) = 1.11989 + Activity of water = 0.978 + Ionic strength = 7.850e-004 + Mass of water (kg) = 9.941e-001 + Total alkalinity (eq/kg) = 1.234e-009 + Total CO2 (mol/kg) = 1.313e+000 + Temperature (deg C) = 100.00 + Pressure (atm) = 297.77 + Electrical balance (eq) = -1.227e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 75 + Total H = 1.103591e+002 + Total O = 5.778999e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 7.850e-004 7.580e-004 -3.105 -3.120 -0.015 0.00 + OH- 9.909e-010 9.552e-010 -9.004 -9.020 -0.016 -7.10 + H2O 5.551e+001 9.777e-001 1.744 -0.010 0.000 18.54 +C(-4) 4.623e-027 + CH4 4.623e-027 4.624e-027 -26.335 -26.335 0.000 32.22 +C(4) 1.313e+000 + CO2 1.312e+000 1.312e+000 0.118 0.118 0.000 25.21 + HCO3- 7.850e-004 7.572e-004 -3.105 -3.121 -0.016 25.40 + CO3-2 1.092e-010 9.456e-011 -9.962 -10.024 -0.063 -5.83 +H(0) 2.119e-014 + H2 1.060e-014 1.060e-014 -13.975 -13.975 0.000 28.44 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -45.333 -45.333 0.000 33.00 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(373 K, 298 atm) + + CH4(g) -23.53 -26.34 -2.81 CH4 + CO2(g) 1.98 0.12 -1.86 CO2 Pressure 291.3 atm, phi 0.524. + H2(g) -10.87 -13.97 -3.10 H2 + H2O(g) 0.06 -0.01 -0.07 H2O Pressure 6.5 atm, phi 0.179. + O2(g) -42.06 -45.33 -3.27 O2 + + +Reaction step 18. + +Using solution 1. +Using gas phase 1. +Using temperature 4. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 330.87 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 6.25e-002 liters/mole + P * Vm / RT: 0.67541 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.51 3.235e+002 0.507 1.469e+001 1.564e+001 9.492e-001 +H2O(g) 0.86 7.327e+000 0.161 3.267e-001 3.543e-001 2.760e-002 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.365e+000 1.356e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.107 Charge balance + pe = 10.664 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 984 + Density (g/cm3) = 0.99788 + Volume (L) = 1.12213 + Activity of water = 0.977 + Ionic strength = 8.098e-004 + Mass of water (kg) = 9.936e-001 + Total alkalinity (eq/kg) = 1.235e-009 + Total CO2 (mol/kg) = 1.365e+000 + Temperature (deg C) = 100.00 + Pressure (atm) = 330.87 + Electrical balance (eq) = -1.227e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 95 + Total H = 1.103039e+002 + Total O = 5.786398e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 8.098e-004 7.816e-004 -3.092 -3.107 -0.015 0.00 + OH- 9.885e-010 9.524e-010 -9.005 -9.021 -0.016 -7.22 + H2O 5.551e+001 9.768e-001 1.744 -0.010 0.000 18.51 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -94.720 -94.720 0.000 32.22 +C(4) 1.365e+000 + CO2 1.364e+000 1.364e+000 0.135 0.135 0.000 25.66 + HCO3- 8.098e-004 7.807e-004 -3.092 -3.108 -0.016 25.48 + CO3-2 1.129e-010 9.755e-011 -9.947 -10.011 -0.063 -5.51 +H(0) 1.647e-031 + H2 8.236e-032 8.237e-032 -31.084 -31.084 0.000 28.43 +O(0) 1.451e-011 + O2 7.256e-012 7.257e-012 -11.139 -11.139 0.000 32.91 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(373 K, 331 atm) + + CH4(g) -91.94 -94.72 -2.78 CH4 + CO2(g) 1.98 0.13 -1.85 CO2 Pressure 323.5 atm, phi 0.507. + H2(g) -27.98 -31.08 -3.10 H2 + H2O(g) 0.07 -0.01 -0.08 H2O Pressure 7.3 atm, phi 0.161. + O2(g) -7.85 -11.14 -3.29 O2 + + +Reaction step 19. + +Using solution 1. +Using gas phase 1. +Using temperature 4. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 369.58 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 5.89e-002 liters/mole + P * Vm / RT: 0.71115 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.56 3.613e+002 0.490 1.564e+001 1.659e+001 9.464e-001 +H2O(g) 0.92 8.310e+000 0.145 3.543e-001 3.816e-001 2.732e-002 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.419e+000 1.410e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.093 Charge balance + pe = 10.678 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 1018 + Density (g/cm3) = 0.99979 + Volume (L) = 1.12448 + Activity of water = 0.976 + Ionic strength = 8.376e-004 + Mass of water (kg) = 9.931e-001 + Total alkalinity (eq/kg) = 1.235e-009 + Total CO2 (mol/kg) = 1.419e+000 + Temperature (deg C) = 100.00 + Pressure (atm) = 369.58 + Electrical balance (eq) = -1.227e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 87 + Total H = 1.102492e+002 + Total O = 5.794382e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 8.376e-004 8.081e-004 -3.077 -3.093 -0.016 0.00 + OH- 9.885e-010 9.519e-010 -9.005 -9.021 -0.016 -7.35 + H2O 5.551e+001 9.759e-001 1.744 -0.011 0.000 18.48 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -94.720 -94.720 0.000 32.22 +C(4) 1.419e+000 + CO2 1.419e+000 1.419e+000 0.152 0.152 0.000 26.18 + HCO3- 8.376e-004 8.071e-004 -3.077 -3.093 -0.016 25.58 + CO3-2 1.173e-010 1.011e-010 -9.931 -9.995 -0.064 -5.14 +H(0) 1.592e-031 + H2 7.962e-032 7.964e-032 -31.099 -31.099 0.000 28.41 +O(0) 1.451e-011 + O2 7.254e-012 7.255e-012 -11.139 -11.139 0.000 32.80 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(373 K, 370 atm) + + CH4(g) -91.97 -94.72 -2.75 CH4 + CO2(g) 1.99 0.15 -1.84 CO2 Pressure 361.3 atm, phi 0.490. + H2(g) -28.00 -31.10 -3.10 H2 + H2O(g) 0.08 -0.01 -0.09 H2O Pressure 8.3 atm, phi 0.145. + O2(g) -7.83 -11.14 -3.31 O2 + + +Reaction step 20. + +Using solution 1. +Using gas phase 1. +Using temperature 4. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 415.02 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 5.57e-002 liters/mole + P * Vm / RT: 0.75540 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.61 4.056e+002 0.476 1.659e+001 1.753e+001 9.439e-001 +H2O(g) 0.98 9.442e+000 0.131 3.816e-001 4.082e-001 2.662e-002 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.477e+000 1.466e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.077 Charge balance + pe = 10.693 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 1056 + Density (g/cm3) = 1.00185 + Volume (L) = 1.12690 + Activity of water = 0.975 + Ionic strength = 8.691e-004 + Mass of water (kg) = 9.926e-001 + Total alkalinity (eq/kg) = 1.236e-009 + Total CO2 (mol/kg) = 1.477e+000 + Temperature (deg C) = 100.00 + Pressure (atm) = 415.02 + Electrical balance (eq) = -1.227e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 95 + Total H = 1.101960e+002 + Total O = 5.802948e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 8.691e-004 8.381e-004 -3.061 -3.077 -0.016 0.00 + OH- 9.914e-010 9.542e-010 -9.004 -9.020 -0.017 -7.50 + H2O 5.551e+001 9.749e-001 1.744 -0.011 0.000 18.44 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -94.722 -94.722 0.000 32.22 +C(4) 1.477e+000 + CO2 1.476e+000 1.476e+000 0.169 0.169 0.000 26.77 + HCO3- 8.691e-004 8.371e-004 -3.061 -3.077 -0.016 25.68 + CO3-2 1.225e-010 1.054e-010 -9.912 -9.977 -0.065 -4.72 +H(0) 1.530e-031 + H2 7.652e-032 7.654e-032 -31.116 -31.116 0.000 28.39 +O(0) 1.451e-011 + O2 7.255e-012 7.257e-012 -11.139 -11.139 0.000 32.69 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(373 K, 415 atm) + + CH4(g) -92.01 -94.72 -2.71 CH4 + CO2(g) 1.99 0.17 -1.82 CO2 Pressure 405.6 atm, phi 0.476. + H2(g) -28.02 -31.12 -3.10 H2 + H2O(g) 0.09 -0.01 -0.10 H2O Pressure 9.4 atm, phi 0.131. + O2(g) -7.81 -11.14 -3.33 O2 + + +Reaction step 21. + +WARNING: Numerical method failed, switching to numerical derivatives. +WARNING: Maximum iterations exceeded, 100 + +WARNING: Numerical method failed with this set of convergence parameters. + +WARNING: Trying smaller step size, pe step size 10, 5 ... + +Using solution 1. +Using gas phase 1. +Using temperature 4. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 468.56 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 5.29e-002 liters/mole + P * Vm / RT: 0.80922 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.66 4.578e+002 0.465 1.753e+001 1.848e+001 9.419e-001 +H2O(g) 1.03 1.075e+001 0.119 4.082e-001 4.337e-001 2.547e-002 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.536e+000 1.524e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.059 Charge balance + pe = 10.710 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 1099 + Density (g/cm3) = 1.00407 + Volume (L) = 1.12934 + Activity of water = 0.974 + Ionic strength = 9.052e-004 + Mass of water (kg) = 9.922e-001 + Total alkalinity (eq/kg) = 1.237e-009 + Total CO2 (mol/kg) = 1.536e+000 + Temperature (deg C) = 100.00 + Pressure (atm) = 468.56 + Electrical balance (eq) = -1.227e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 11 + Total H = 1.101451e+002 + Total O = 5.812017e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 9.052e-004 8.724e-004 -3.043 -3.059 -0.016 0.00 + OH- 9.982e-010 9.601e-010 -9.001 -9.018 -0.017 -7.67 + H2O 5.551e+001 9.739e-001 1.744 -0.011 0.000 18.40 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -94.726 -94.726 0.000 32.22 +C(4) 1.536e+000 + CO2 1.535e+000 1.535e+000 0.186 0.186 0.000 27.44 + HCO3- 9.052e-004 8.713e-004 -3.043 -3.060 -0.017 25.81 + CO3-2 1.288e-010 1.105e-010 -9.890 -9.957 -0.066 -4.24 +H(0) 1.461e-031 + H2 7.305e-032 7.306e-032 -31.136 -31.136 0.000 28.38 +O(0) 1.451e-011 + O2 7.257e-012 7.259e-012 -11.139 -11.139 0.000 32.55 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(373 K, 469 atm) + + CH4(g) -92.06 -94.73 -2.67 CH4 + CO2(g) 2.00 0.19 -1.81 CO2 Pressure 457.8 atm, phi 0.465. + H2(g) -28.04 -31.14 -3.10 H2 + H2O(g) 0.11 -0.01 -0.12 H2O Pressure 10.7 atm, phi 0.119. + O2(g) -7.78 -11.14 -3.36 O2 + + +Reaction step 22. + +Using solution 1. +Using gas phase 1. +Using temperature 4. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 531.88 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 5.03e-002 liters/mole + P * Vm / RT: 0.87397 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.72 5.196e+002 0.456 1.848e+001 1.942e+001 9.412e-001 +H2O(g) 1.09 1.224e+001 0.108 4.337e-001 4.575e-001 2.382e-002 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.596e+000 1.583e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.040 Charge balance + pe = 10.729 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 1150 + Density (g/cm3) = 1.00643 + Volume (L) = 1.13169 + Activity of water = 0.973 + Ionic strength = 9.468e-004 + Mass of water (kg) = 9.917e-001 + Total alkalinity (eq/kg) = 1.237e-009 + Total CO2 (mol/kg) = 1.596e+000 + Temperature (deg C) = 100.00 + Pressure (atm) = 531.88 + Electrical balance (eq) = -1.227e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 21 + Total H = 1.100974e+002 + Total O = 5.821394e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 9.468e-004 9.119e-004 -3.024 -3.040 -0.016 0.00 + OH- 1.010e-009 9.708e-010 -8.996 -9.013 -0.017 -7.86 + H2O 5.551e+001 9.729e-001 1.744 -0.012 0.000 18.35 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -94.733 -94.733 0.000 32.22 +C(4) 1.596e+000 + CO2 1.595e+000 1.595e+000 0.203 0.203 0.000 28.20 + HCO3- 9.468e-004 9.107e-004 -3.024 -3.041 -0.017 25.95 + CO3-2 1.364e-010 1.168e-010 -9.865 -9.933 -0.067 -3.69 +H(0) 1.383e-031 + H2 6.917e-032 6.919e-032 -31.160 -31.160 0.000 28.35 +O(0) 1.451e-011 + O2 7.257e-012 7.259e-012 -11.139 -11.139 0.000 32.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(373 K, 532 atm) + + CH4(g) -92.11 -94.73 -2.62 CH4 + CO2(g) 2.00 0.20 -1.79 CO2 Pressure 519.6 atm, phi 0.456. + H2(g) -28.06 -31.16 -3.10 H2 + H2O(g) 0.12 -0.01 -0.13 H2O Pressure 12.2 atm, phi 0.108. + O2(g) -7.75 -11.14 -3.39 O2 + + +Reaction step 23. + +Using solution 1. +Using gas phase 1. +Using temperature 4. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 607.13 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 4.80e-002 liters/mole + P * Vm / RT: 0.95145 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.77 5.932e+002 0.452 1.942e+001 2.036e+001 9.425e-001 +H2O(g) 1.14 1.396e+001 0.099 4.575e-001 4.791e-001 2.163e-002 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.654e+000 1.640e+000 + +----------------------------Description of solution---------------------------- + + pH = 3.019 Charge balance + pe = 10.749 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 1208 + Density (g/cm3) = 1.00895 + Volume (L) = 1.13378 + Activity of water = 0.972 + Ionic strength = 9.952e-004 + Mass of water (kg) = 9.914e-001 + Total alkalinity (eq/kg) = 1.237e-009 + Total CO2 (mol/kg) = 1.654e+000 + Temperature (deg C) = 100.00 + Pressure (atm) = 607.13 + Electrical balance (eq) = -1.227e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 23 + Total H = 1.100542e+002 + Total O = 5.830723e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 9.952e-004 9.579e-004 -3.002 -3.019 -0.017 0.00 + OH- 1.028e-009 9.878e-010 -8.988 -9.005 -0.018 -8.08 + H2O 5.551e+001 9.719e-001 1.744 -0.012 0.000 18.29 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -94.743 -94.743 0.000 32.22 +C(4) 1.654e+000 + CO2 1.653e+000 1.654e+000 0.218 0.218 0.000 29.06 + HCO3- 9.952e-004 9.566e-004 -3.002 -3.019 -0.017 26.11 + CO3-2 1.458e-010 1.245e-010 -9.836 -9.905 -0.069 -3.07 +H(0) 1.297e-031 + H2 6.485e-032 6.486e-032 -31.188 -31.188 0.000 28.33 +O(0) 1.452e-011 + O2 7.259e-012 7.261e-012 -11.139 -11.139 0.000 32.23 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(373 K, 607 atm) + + CH4(g) -92.18 -94.74 -2.57 CH4 + CO2(g) 1.99 0.22 -1.78 CO2 Pressure 593.2 atm, phi 0.452. + H2(g) -28.09 -31.19 -3.10 H2 + H2O(g) 0.14 -0.01 -0.15 H2O Pressure 14.0 atm, phi 0.099. + O2(g) -7.71 -11.14 -3.43 O2 + + +Reaction step 24. + +Using solution 1. +Using gas phase 1. +Using temperature 4. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 697.15 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 4.59e-002 liters/mole + P * Vm / RT: 1.04413 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.83 6.812e+002 0.452 2.036e+001 2.131e+001 9.472e-001 +H2O(g) 1.20 1.592e+001 0.091 4.791e-001 4.980e-001 1.886e-002 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.708e+000 1.693e+000 + +----------------------------Description of solution---------------------------- + + pH = 2.995 Charge balance + pe = 10.772 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 1277 + Density (g/cm3) = 1.01163 + Volume (L) = 1.13530 + Activity of water = 0.971 + Ionic strength = 1.052e-003 + Mass of water (kg) = 9.910e-001 + Total alkalinity (eq/kg) = 1.238e-009 + Total CO2 (mol/kg) = 1.708e+000 + Temperature (deg C) = 100.00 + Pressure (atm) = 697.15 + Electrical balance (eq) = -1.226e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 25 + Total H = 1.100164e+002 + Total O = 5.839405e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 1.052e-003 1.012e-003 -2.978 -2.995 -0.017 0.00 + OH- 1.056e-009 1.013e-009 -8.976 -8.994 -0.018 -8.33 + H2O 5.551e+001 9.709e-001 1.744 -0.013 0.000 18.22 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -94.758 -94.758 0.000 32.22 +C(4) 1.708e+000 + CO2 1.707e+000 1.708e+000 0.232 0.232 0.000 30.05 + HCO3- 1.052e-003 1.011e-003 -2.978 -2.995 -0.018 26.30 + CO3-2 1.575e-010 1.340e-010 -9.803 -9.873 -0.070 -2.36 +H(0) 1.201e-031 + H2 6.006e-032 6.007e-032 -31.221 -31.221 0.000 28.30 +O(0) 1.453e-011 + O2 7.263e-012 7.265e-012 -11.139 -11.139 0.000 32.03 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(373 K, 697 atm) + + CH4(g) -92.26 -94.76 -2.50 CH4 + CO2(g) 1.99 0.23 -1.76 CO2 Pressure 681.2 atm, phi 0.452. + H2(g) -28.12 -31.22 -3.10 H2 + H2O(g) 0.16 -0.01 -0.17 H2O Pressure 15.9 atm, phi 0.091. + O2(g) -7.66 -11.14 -3.47 O2 + + +Reaction step 25. + +Using solution 1. +Using gas phase 1. +Using temperature 4. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 805.91 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 4.39e-002 liters/mole + P * Vm / RT: 1.15550 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.90 7.877e+002 0.460 2.131e+001 2.226e+001 9.569e-001 +H2O(g) 1.26 1.817e+001 0.085 4.980e-001 5.134e-001 1.541e-002 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.752e+000 1.736e+000 + +----------------------------Description of solution---------------------------- + + pH = 2.968 Charge balance + pe = 10.797 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 1359 + Density (g/cm3) = 1.01447 + Volume (L) = 1.13580 + Activity of water = 0.970 + Ionic strength = 1.121e-003 + Mass of water (kg) = 9.907e-001 + Total alkalinity (eq/kg) = 1.237e-009 + Total CO2 (mol/kg) = 1.752e+000 + Temperature (deg C) = 100.00 + Pressure (atm) = 805.91 + Electrical balance (eq) = -1.226e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 27 + Total H = 1.099856e+002 + Total O = 5.846487e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 1.121e-003 1.077e-003 -2.950 -2.968 -0.017 0.00 + OH- 1.096e-009 1.051e-009 -8.960 -8.978 -0.018 -8.61 + H2O 5.551e+001 9.702e-001 1.744 -0.013 0.000 18.15 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -94.778 -94.778 0.000 32.22 +C(4) 1.752e+000 + CO2 1.751e+000 1.752e+000 0.243 0.243 0.000 31.16 + HCO3- 1.121e-003 1.076e-003 -2.950 -2.968 -0.018 26.51 + CO3-2 1.723e-010 1.460e-010 -9.764 -9.836 -0.072 -1.55 +H(0) 1.095e-031 + H2 5.477e-032 5.478e-032 -31.261 -31.261 0.000 28.27 +O(0) 1.454e-011 + O2 7.269e-012 7.271e-012 -11.139 -11.138 0.000 31.81 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(373 K, 806 atm) + + CH4(g) -92.35 -94.78 -2.43 CH4 + CO2(g) 1.98 0.24 -1.73 CO2 Pressure 787.7 atm, phi 0.460. + H2(g) -28.16 -31.26 -3.10 H2 + H2O(g) 0.19 -0.01 -0.20 H2O Pressure 18.2 atm, phi 0.085. + O2(g) -7.61 -11.14 -3.53 O2 + + +Reaction step 26. + +Using solution 1. +Using gas phase 1. +Using temperature 4. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 939.21 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 4.21e-002 liters/mole + P * Vm / RT: 1.29076 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 2.96 9.185e+002 0.476 2.226e+001 2.324e+001 9.745e-001 +H2O(g) 1.32 2.073e+001 0.080 5.134e-001 5.245e-001 1.114e-002 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.778e+000 1.762e+000 + +----------------------------Description of solution---------------------------- + + pH = 2.937 Charge balance + pe = 10.826 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 1460 + Density (g/cm3) = 1.01752 + Volume (L) = 1.13453 + Activity of water = 0.970 + Ionic strength = 1.205e-003 + Mass of water (kg) = 9.905e-001 + Total alkalinity (eq/kg) = 1.237e-009 + Total CO2 (mol/kg) = 1.778e+000 + Temperature (deg C) = 100.00 + Pressure (atm) = 939.21 + Electrical balance (eq) = -1.225e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 31 + Total H = 1.099633e+002 + Total O = 5.850478e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 1.205e-003 1.157e-003 -2.919 -2.937 -0.018 0.00 + OH- 1.156e-009 1.107e-009 -8.937 -8.956 -0.019 -8.93 + H2O 5.551e+001 9.697e-001 1.744 -0.013 0.000 18.05 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -94.806 -94.806 0.000 32.22 +C(4) 1.778e+000 + CO2 1.777e+000 1.778e+000 0.250 0.250 0.000 32.44 + HCO3- 1.205e-003 1.155e-003 -2.919 -2.937 -0.018 26.75 + CO3-2 1.914e-010 1.615e-010 -9.718 -9.792 -0.074 -0.61 +H(0) 9.790e-032 + H2 4.895e-032 4.896e-032 -31.310 -31.310 0.000 28.23 +O(0) 1.456e-011 + O2 7.280e-012 7.282e-012 -11.138 -11.138 0.000 31.55 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(373 K, 939 atm) + + CH4(g) -92.47 -94.81 -2.34 CH4 + CO2(g) 1.96 0.25 -1.71 CO2 Pressure 918.5 atm, phi 0.476. + H2(g) -28.21 -31.31 -3.10 H2 + H2O(g) 0.22 -0.01 -0.24 H2O Pressure 20.7 atm, phi 0.080. + O2(g) -7.54 -11.14 -3.60 O2 + + +Reaction step 27. + +Using solution 1. +Using gas phase 1. +Using temperature 4. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 1106.10 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 4.04e-002 liters/mole + P * Vm / RT: 1.45815 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 3.03 1.082e+003 0.507 2.324e+001 2.424e+001 1.004e+000 +H2O(g) 1.37 2.368e+001 0.077 5.245e-001 5.303e-001 5.798e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.774e+000 1.757e+000 + +----------------------------Description of solution---------------------------- + + pH = 2.901 Charge balance + pe = 10.859 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 1588 + Density (g/cm3) = 1.02085 + Volume (L) = 1.13033 + Activity of water = 0.970 + Ionic strength = 1.311e-003 + Mass of water (kg) = 9.904e-001 + Total alkalinity (eq/kg) = 1.236e-009 + Total CO2 (mol/kg) = 1.774e+000 + Temperature (deg C) = 100.00 + Pressure (atm) = 1106.10 + Electrical balance (eq) = -1.225e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 37 + Total H = 1.099517e+002 + Total O = 5.849044e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 1.311e-003 1.257e-003 -2.882 -2.901 -0.018 0.00 + OH- 1.245e-009 1.191e-009 -8.905 -8.924 -0.019 -9.29 + H2O 5.551e+001 9.698e-001 1.744 -0.013 0.000 17.94 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -94.841 -94.841 0.000 32.22 +C(4) 1.774e+000 + CO2 1.773e+000 1.774e+000 0.249 0.249 0.000 33.90 + HCO3- 1.311e-003 1.255e-003 -2.882 -2.901 -0.019 27.03 + CO3-2 2.170e-010 1.821e-010 -9.664 -9.740 -0.076 0.46 +H(0) 8.523e-032 + H2 4.261e-032 4.263e-032 -31.370 -31.370 0.000 28.19 +O(0) 1.456e-011 + O2 7.280e-012 7.283e-012 -11.138 -11.138 0.000 31.26 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(373 K, 1106 atm) + + CH4(g) -92.61 -94.84 -2.23 CH4 + CO2(g) 1.93 0.25 -1.69 CO2 Pressure 1082.4 atm, phi 0.507. + H2(g) -28.27 -31.37 -3.10 H2 + H2O(g) 0.26 -0.01 -0.28 H2O Pressure 23.7 atm, phi 0.077. + O2(g) -7.46 -11.14 -3.68 O2 + + +Reaction step 28. + +Using solution 1. +Using gas phase 1. +Using temperature 4. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CO2 1.00000 + + Relative + Element moles + C 1.00000 + O 2.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 1321.82 atmospheres (Peng-Robinson calculation) + Gas volume: 1.00e+000 liters + Molar volume: 3.87e-002 liters/mole + P * Vm / RT: 1.67152 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CO2(g) 3.11 1.295e+003 0.562 2.424e+001 2.530e+001 1.053e+000 +H2O(g) 1.43 2.709e+001 0.076 5.303e-001 5.292e-001 -1.129e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.720e+000 1.704e+000 + +----------------------------Description of solution---------------------------- + + pH = 2.858 Charge balance + pe = 10.898 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 100 oC) = 1755 + Density (g/cm3) = 1.02462 + Volume (L) = 1.12136 + Activity of water = 0.971 + Ionic strength = 1.450e-003 + Mass of water (kg) = 9.904e-001 + Total alkalinity (eq/kg) = 1.236e-009 + Total CO2 (mol/kg) = 1.720e+000 + Temperature (deg C) = 100.00 + Pressure (atm) = 1321.82 + Electrical balance (eq) = -1.224e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 43 + Total H = 1.099540e+002 + Total O = 5.838492e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 1.450e-003 1.388e-003 -2.839 -2.858 -0.019 0.00 + OH- 1.387e-009 1.324e-009 -8.858 -8.878 -0.020 -9.71 + H2O 5.551e+001 9.707e-001 1.744 -0.013 0.000 17.81 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -94.891 -94.891 0.000 32.22 +C(4) 1.720e+000 + CO2 1.719e+000 1.720e+000 0.235 0.235 0.000 35.61 + HCO3- 1.450e-003 1.386e-003 -2.839 -2.858 -0.020 27.36 + CO3-2 2.529e-010 2.109e-010 -9.597 -9.676 -0.079 1.73 +H(0) 7.133e-032 + H2 3.567e-032 3.568e-032 -31.448 -31.448 0.000 28.14 +O(0) 1.457e-011 + O2 7.286e-012 7.288e-012 -11.138 -11.137 0.000 30.92 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(373 K, 1322 atm) + + CH4(g) -92.80 -94.89 -2.10 CH4 + CO2(g) 1.89 0.24 -1.66 CO2 Pressure 1294.7 atm, phi 0.562. + H2(g) -28.35 -31.45 -3.10 H2 + H2O(g) 0.32 -0.01 -0.33 H2O Pressure 27.1 atm, phi 0.076. + O2(g) -7.36 -11.14 -3.78 O2 + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 5. +------------------------------------ + +------------------------------- +End of Run after 0.842 Seconds. +------------------------------- + diff --git a/phreeqc3-examples/examples_pc/ex2b.out b/phreeqc3-examples/examples_pc/ex2b.out new file mode 100644 index 00000000..efa25ece --- /dev/null +++ b/phreeqc3-examples/examples_pc/ex2b.out @@ -0,0 +1,29 @@ + Input file: ..\examples\ex2b + Output file: ex2b.out +Database file: ..\database\phreeqc.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Calculate gypsum/anhydrite transitions, 30 - 170 oC, 1 - 1000 atm + Data in ex2b.tsv from Blount and Dickson, 1973, Am. Mineral. 58, 323, fig. 2. + PRINT + reset false +------------------------------- +End of Run after 0.673 Seconds. +------------------------------- + diff --git a/phreeqc3-examples/examples_pc/ex3.out b/phreeqc3-examples/examples_pc/ex3.out new file mode 100644 index 00000000..2e70c4d5 --- /dev/null +++ b/phreeqc3-examples/examples_pc/ex3.out @@ -0,0 +1,812 @@ + Input file: ..\examples\ex3 + Output file: ex3.out +Database file: ..\database\phreeqc.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Example 3, part A.--Calcite equilibrium at log Pco2 = -2.0 and 25C. + SOLUTION 1 Pure water + pH 7.0 + temp 25.0 + EQUILIBRIUM_PHASES + CO2(g) -2.0 + Calcite 0.0 + SAVE solution 1 + END +----- +TITLE +----- + + Example 3, part A.--Calcite equilibrium at log Pco2 = -2.0 and 25C. + +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. Pure water + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Pure water + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (uS/cm, 25 oC) = 0 + Density (g/cm3) = 0.99704 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength = 1.007e-007 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.217e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -1.217e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60 + Iterations = 0 + Total H = 1.110124e+002 + Total O = 5.550622e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.013e-007 1.012e-007 -6.995 -6.995 -0.000 -4.14 + H+ 1.001e-007 1.000e-007 -7.000 -7.000 -0.000 0.00 + H2O 5.551e+001 1.000e+000 1.744 0.000 0.000 18.07 +H(0) 1.416e-025 + H2 7.079e-026 7.079e-026 -25.150 -25.150 0.000 28.61 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -42.080 -42.080 0.000 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + H2(g) -22.05 -25.15 -3.10 H2 + H2O(g) -1.50 0.00 1.50 H2O + O2(g) -39.19 -42.08 -2.89 O2 + + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Pure water +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +CO2(g) -2.00 -3.46 -1.46 1.000e+001 9.998e+000 -1.993e-003 +Calcite 0.00 -8.48 -8.48 1.000e+001 9.998e+000 -1.657e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 3.650e-003 3.650e-003 + Ca 1.657e-003 1.657e-003 + +----------------------------Description of solution---------------------------- + + pH = 7.292 Charge balance + pe = -1.570 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 308 + Density (g/cm3) = 0.99726 + Volume (L) = 1.00318 + Activity of water = 1.000 + Ionic strength = 4.858e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 3.313e-003 + Total CO2 (mol/kg) = 3.650e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -1.217e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 17 + Total H = 1.110124e+002 + Total O = 5.551517e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 2.137e-007 1.981e-007 -6.670 -6.703 -0.033 -4.07 + H+ 5.467e-008 5.109e-008 -7.262 -7.292 -0.029 0.00 + H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07 +C(-4) 1.422e-025 + CH4 1.422e-025 1.423e-025 -24.847 -24.847 0.000 32.22 +C(4) 3.650e-003 + HCO3- 3.245e-003 3.017e-003 -2.489 -2.520 -0.032 24.64 + CO2 3.462e-004 3.466e-004 -3.461 -3.460 0.000 30.26 + CaHCO3+ 4.947e-005 4.604e-005 -4.306 -4.337 -0.031 9.70 + CaCO3 5.559e-006 5.565e-006 -5.255 -5.255 0.000 -14.60 + CO3-2 3.707e-006 2.770e-006 -5.431 -5.558 -0.127 -4.22 +Ca 1.657e-003 + Ca+2 1.602e-003 1.196e-003 -2.795 -2.922 -0.127 -18.02 + CaHCO3+ 4.947e-005 4.604e-005 -4.306 -4.337 -0.031 9.70 + CaCO3 5.559e-006 5.565e-006 -5.255 -5.255 0.000 -14.60 + CaOH+ 4.187e-009 3.885e-009 -8.378 -8.411 -0.032 (0) +H(0) 5.085e-015 + H2 2.543e-015 2.546e-015 -14.595 -14.594 0.000 28.61 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -63.192 -63.192 0.000 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Aragonite -0.14 -8.48 -8.34 CaCO3 + Calcite 0.00 -8.48 -8.48 CaCO3 + CH4(g) -22.00 -24.85 -2.84 CH4 + CO2(g) -2.00 -3.46 -1.46 CO2 Pressure 0.0 atm, phi 1.000. + H2(g) -11.49 -14.59 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + O2(g) -60.30 -63.19 -2.89 O2 + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + + TITLE Example 3, part B.--Definition of seawater. + SOLUTION 2 Seawater + units ppm + pH 8.22 + pe 8.451 + density 1.023 + temp 25.0 + Ca 412.3 + Mg 1291.8 + Na 10768.0 + K 399.1 + Si 4.28 + Cl 19353.0 + Alkalinity 141.682 as HCO3 + S(6) 2712.0 + END +----- +TITLE +----- + + Example 3, part B.--Definition of seawater. + +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 2. Seawater + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Alkalinity 2.406e-003 2.406e-003 + Ca 1.066e-002 1.066e-002 + Cl 5.657e-001 5.657e-001 + K 1.058e-002 1.058e-002 + Mg 5.507e-002 5.507e-002 + Na 4.854e-001 4.854e-001 + S(6) 2.926e-002 2.926e-002 + Si 7.382e-005 7.382e-005 + +----------------------------Description of solution---------------------------- + + pH = 8.220 + pe = 8.451 + Specific Conductance (uS/cm, 25 oC) = 53257 + Density (g/cm3) = 1.02327 + Volume (L) = 1.01472 + Activity of water = 0.981 + Ionic strength = 6.745e-001 + Mass of water (kg) = 1.000e+000 + Total carbon (mol/kg) = 2.257e-003 + Total CO2 (mol/kg) = 2.257e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 7.967e-004 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 + Iterations = 7 + Total H = 1.110148e+002 + Total O = 5.563032e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 2.705e-006 1.647e-006 -5.568 -5.783 -0.215 -2.63 + H+ 7.983e-009 6.026e-009 -8.098 -8.220 -0.122 0.00 + H2O 5.551e+001 9.806e-001 1.744 -0.009 0.000 18.07 +C(4) 2.257e-003 + HCO3- 1.238e-003 8.360e-004 -2.907 -3.078 -0.170 27.87 + NaHCO3 6.169e-004 7.205e-004 -3.210 -3.142 0.067 19.41 + MgHCO3+ 2.137e-004 1.344e-004 -3.670 -3.872 -0.201 5.82 + MgCO3 7.301e-005 8.528e-005 -4.137 -4.069 0.067 -17.09 + CaHCO3+ 3.717e-005 2.572e-005 -4.430 -4.590 -0.160 9.96 + CO3-2 3.128e-005 6.506e-006 -4.505 -5.187 -0.682 -0.33 + CaCO3 2.257e-005 2.636e-005 -4.647 -4.579 0.067 -14.60 + NaCO3- 1.477e-005 9.972e-006 -4.831 -5.001 -0.170 1.78 + CO2 9.888e-006 1.155e-005 -5.005 -4.937 0.067 30.26 +Ca 1.066e-002 + Ca+2 9.645e-003 2.412e-003 -2.016 -2.618 -0.602 -16.69 + CaSO4 9.560e-004 1.117e-003 -3.020 -2.952 0.067 7.50 + CaHCO3+ 3.717e-005 2.572e-005 -4.430 -4.590 -0.160 9.96 + CaCO3 2.257e-005 2.636e-005 -4.647 -4.579 0.067 -14.60 + CaOH+ 8.721e-008 6.513e-008 -7.059 -7.186 -0.127 (0) + CaHSO4+ 5.922e-011 4.422e-011 -10.228 -10.354 -0.127 (0) +Cl 5.657e-001 + Cl- 5.657e-001 3.568e-001 -0.247 -0.448 -0.200 18.79 +H(0) 5.515e-037 + H2 2.758e-037 3.221e-037 -36.559 -36.492 0.067 28.61 +K 1.058e-002 + K+ 1.040e-002 6.483e-003 -1.983 -2.188 -0.205 9.66 + KSO4- 1.756e-004 1.186e-004 -3.755 -3.926 -0.170 (0) +Mg 5.507e-002 + Mg+2 4.759e-002 1.374e-002 -1.322 -1.862 -0.540 -20.41 + MgSO4 7.178e-003 8.384e-003 -2.144 -2.077 0.067 5.84 + MgHCO3+ 2.137e-004 1.344e-004 -3.670 -3.872 -0.201 5.82 + MgCO3 7.301e-005 8.528e-005 -4.137 -4.069 0.067 -17.09 + MgOH+ 1.152e-005 8.116e-006 -4.939 -5.091 -0.152 (0) +Na 4.854e-001 + Na+ 4.781e-001 3.431e-001 -0.320 -0.465 -0.144 -0.58 + NaSO4- 6.631e-003 4.478e-003 -2.178 -2.349 -0.170 22.62 + NaHCO3 6.169e-004 7.205e-004 -3.210 -3.142 0.067 19.41 + NaCO3- 1.477e-005 9.972e-006 -4.831 -5.001 -0.170 1.78 + NaOH 4.839e-017 5.652e-017 -16.315 -16.248 0.067 (0) +O(0) 6.615e-020 + O2 3.308e-020 3.863e-020 -19.480 -19.413 0.067 30.40 +S(6) 2.926e-002 + SO4-2 1.432e-002 2.604e-003 -1.844 -2.584 -0.740 16.99 + MgSO4 7.178e-003 8.384e-003 -2.144 -2.077 0.067 5.84 + NaSO4- 6.631e-003 4.478e-003 -2.178 -2.349 -0.170 22.62 + CaSO4 9.560e-004 1.117e-003 -3.020 -2.952 0.067 7.50 + KSO4- 1.756e-004 1.186e-004 -3.755 -3.926 -0.170 (0) + HSO4- 2.042e-009 1.525e-009 -8.690 -8.817 -0.127 40.96 + CaHSO4+ 5.922e-011 4.422e-011 -10.228 -10.354 -0.127 (0) +Si 7.382e-005 + H4SiO4 7.061e-005 8.248e-005 -4.151 -4.084 0.067 52.08 + H3SiO4- 3.210e-006 2.018e-006 -5.494 -5.695 -0.201 28.72 + H2SiO4-2 1.095e-010 2.278e-011 -9.960 -10.642 -0.682 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite -0.92 -5.20 -4.28 CaSO4 + Aragonite 0.53 -7.80 -8.34 CaCO3 + Calcite 0.68 -7.80 -8.48 CaCO3 + Chalcedony -0.52 -4.07 -3.55 SiO2 + Chrysotile 3.36 35.56 32.20 Mg3Si2O5(OH)4 + CO2(g) -3.48 -4.94 -1.46 CO2 + Dolomite 2.24 -14.85 -17.09 CaMg(CO3)2 + Gypsum -0.64 -5.22 -4.58 CaSO4:2H2O + H2(g) -33.39 -36.49 -3.10 H2 + H2O(g) -1.51 -0.01 1.50 H2O + Halite -2.48 -0.91 1.57 NaCl + O2(g) -16.52 -19.41 -2.89 O2 + Quartz -0.09 -4.07 -3.98 SiO2 + Sepiolite 1.15 16.91 15.76 Mg2Si3O7.5OH:3H2O + Sepiolite(d) -1.75 16.91 18.66 Mg2Si3O7.5OH:3H2O + SiO2(a) -1.35 -4.07 -2.71 SiO2 + Sylvite -3.54 -2.64 0.90 KCl + Talc 6.03 27.43 21.40 Mg3Si4O10(OH)2 + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 3. +------------------------------------ + + TITLE Example 3, part C.--Mix 70% groundwater, 30% seawater. + MIX 1 + 1 0.7 + 2 0.3 + SAVE solution 3 + END +----- +TITLE +----- + + Example 3, part C.--Mix 70% groundwater, 30% seawater. + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using mix 1. + +Mixture 1. + + 7.000e-001 Solution 1 Solution after simulation 1. + 3.000e-001 Solution 2 Seawater + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 3.232e-003 3.232e-003 + Ca 4.358e-003 4.358e-003 + Cl 1.697e-001 1.697e-001 + K 3.173e-003 3.173e-003 + Mg 1.652e-002 1.652e-002 + Na 1.456e-001 1.456e-001 + S 8.777e-003 8.777e-003 + Si 2.215e-005 2.215e-005 + +----------------------------Description of solution---------------------------- + + pH = 7.263 Charge balance + pe = 10.530 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 18711 + Density (g/cm3) = 1.00526 + Volume (L) = 1.00651 + Activity of water = 0.994 + Ionic strength = 2.085e-001 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 3.041e-003 + Total CO2 (mol/kg) = 3.232e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.390e-004 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 + Iterations = 15 + Total H = 1.110132e+002 + Total O = 5.554972e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 2.622e-007 1.845e-007 -6.581 -6.734 -0.153 -3.48 + H+ 6.852e-008 5.454e-008 -7.164 -7.263 -0.099 0.00 + H2O 5.551e+001 9.941e-001 1.744 -0.003 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -121.637 -121.616 0.021 32.22 +C(4) 3.232e-003 + HCO3- 2.374e-003 1.765e-003 -2.625 -2.753 -0.129 25.77 + NaHCO3 4.539e-004 4.762e-004 -3.343 -3.322 0.021 19.41 + CO2 2.075e-004 2.177e-004 -3.683 -3.662 0.021 30.26 + MgHCO3+ 1.434e-004 1.025e-004 -3.844 -3.989 -0.146 5.72 + CaHCO3+ 3.774e-005 2.846e-005 -4.423 -4.546 -0.123 9.88 + MgCO3 6.854e-006 7.191e-006 -5.164 -5.143 0.021 -17.09 + CO3-2 4.964e-006 1.518e-006 -5.304 -5.819 -0.515 -2.44 + CaCO3 3.071e-006 3.222e-006 -5.513 -5.492 0.021 -14.60 + NaCO3- 9.793e-007 7.282e-007 -6.009 -6.138 -0.129 0.26 +Ca 4.358e-003 + Ca+2 3.978e-003 1.264e-003 -2.400 -2.898 -0.498 -17.20 + CaSO4 3.393e-004 3.560e-004 -3.469 -3.449 0.021 7.50 + CaHCO3+ 3.774e-005 2.846e-005 -4.423 -4.546 -0.123 9.88 + CaCO3 3.071e-006 3.222e-006 -5.513 -5.492 0.021 -14.60 + CaOH+ 5.133e-009 3.823e-009 -8.290 -8.418 -0.128 (0) + CaHSO4+ 1.714e-010 1.276e-010 -9.766 -9.894 -0.128 (0) +Cl 1.697e-001 + Cl- 1.697e-001 1.209e-001 -0.770 -0.918 -0.147 18.47 +H(0) 3.491e-039 + H2 1.745e-039 1.831e-039 -38.758 -38.737 0.021 28.61 +K 3.173e-003 + K+ 3.140e-003 2.225e-003 -2.503 -2.653 -0.150 9.35 + KSO4- 3.330e-005 2.477e-005 -4.477 -4.606 -0.129 (0) +Mg 1.652e-002 + Mg+2 1.461e-002 4.966e-003 -1.835 -2.304 -0.469 -20.91 + MgSO4 1.757e-003 1.844e-003 -2.755 -2.734 0.021 5.84 + MgHCO3+ 1.434e-004 1.025e-004 -3.844 -3.989 -0.146 5.72 + MgCO3 6.854e-006 7.191e-006 -5.164 -5.143 0.021 -17.09 + MgOH+ 4.311e-007 3.286e-007 -6.365 -6.483 -0.118 (0) +Na 1.456e-001 + Na+ 1.440e-001 1.074e-001 -0.842 -0.969 -0.127 -0.95 + NaSO4- 1.147e-003 8.527e-004 -2.941 -3.069 -0.129 20.22 + NaHCO3 4.539e-004 4.762e-004 -3.343 -3.322 0.021 19.41 + NaCO3- 9.793e-007 7.282e-007 -6.009 -6.138 -0.129 0.26 + NaOH 1.889e-018 1.982e-018 -17.724 -17.703 0.021 (0) +O(0) 2.342e-015 + O2 1.171e-015 1.229e-015 -14.931 -14.911 0.021 30.40 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -118.600 -118.752 -0.153 21.00 + H2S 0.000e+000 0.000e+000 -119.095 -119.074 0.021 37.16 + S-2 0.000e+000 0.000e+000 -123.875 -124.407 -0.532 (0) +S(6) 8.777e-003 + SO4-2 5.501e-003 1.584e-003 -2.260 -2.800 -0.541 15.62 + MgSO4 1.757e-003 1.844e-003 -2.755 -2.734 0.021 5.84 + NaSO4- 1.147e-003 8.527e-004 -2.941 -3.069 -0.129 20.22 + CaSO4 3.393e-004 3.560e-004 -3.469 -3.449 0.021 7.50 + KSO4- 3.330e-005 2.477e-005 -4.477 -4.606 -0.129 (0) + HSO4- 1.128e-008 8.399e-009 -7.948 -8.076 -0.128 40.66 + CaHSO4+ 1.714e-010 1.276e-010 -9.766 -9.894 -0.128 (0) +Si 2.215e-005 + H4SiO4 2.206e-005 2.314e-005 -4.656 -4.636 0.021 52.08 + H3SiO4- 8.749e-008 6.257e-008 -7.058 -7.204 -0.146 28.37 + H2SiO4-2 2.553e-013 7.804e-014 -12.593 -13.108 -0.515 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite -1.42 -5.70 -4.28 CaSO4 + Aragonite -0.38 -8.72 -8.34 CaCO3 + Calcite -0.24 -8.72 -8.48 CaCO3 + CH4(g) -118.77 -121.62 -2.84 CH4 + Chalcedony -1.08 -4.63 -3.55 SiO2 + Chrysotile -4.81 27.39 32.20 Mg3Si2O5(OH)4 + CO2(g) -2.20 -3.66 -1.46 CO2 + Dolomite 0.25 -16.84 -17.09 CaMg(CO3)2 + Gypsum -1.12 -5.70 -4.58 CaSO4:2H2O + H2(g) -35.64 -38.74 -3.10 H2 + H2O(g) -1.51 -0.00 1.50 H2O + H2S(g) -118.02 -126.02 -7.99 H2S + Halite -3.46 -1.89 1.57 NaCl + O2(g) -12.02 -14.91 -2.89 O2 + Quartz -0.65 -4.63 -3.98 SiO2 + Sepiolite -5.22 10.54 15.76 Mg2Si3O7.5OH:3H2O + Sepiolite(d) -8.12 10.54 18.66 Mg2Si3O7.5OH:3H2O + SiO2(a) -1.92 -4.63 -2.71 SiO2 + Sulfur -88.37 -83.49 4.88 S + Sylvite -4.47 -3.57 0.90 KCl + Talc -3.26 18.14 21.40 Mg3Si4O10(OH)2 + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 4. +------------------------------------ + + TITLE Example 3, part D.--Equilibrate mixture with calcite and dolomite. + EQUILIBRIUM_PHASES 1 + Calcite 0.0 + Dolomite 0.0 + USE solution 3 + END +----- +TITLE +----- + + Example 3, part D.--Equilibrate mixture with calcite and dolomite. + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 3. Solution after simulation 3. +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Calcite 0.00 -8.48 -8.48 1.000e+001 9.984e+000 -1.561e-002 +Dolomite 0.00 -17.09 -17.09 1.000e+001 1.001e+001 7.853e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 3.139e-003 3.139e-003 + Ca 1.212e-002 1.212e-002 + Cl 1.697e-001 1.697e-001 + K 3.173e-003 3.173e-003 + Mg 8.667e-003 8.667e-003 + Na 1.456e-001 1.456e-001 + S 8.777e-003 8.777e-003 + Si 2.215e-005 2.215e-005 + +----------------------------Description of solution---------------------------- + + pH = 7.083 Charge balance + pe = 10.793 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 18770 + Density (g/cm3) = 1.00534 + Volume (L) = 1.00654 + Activity of water = 0.994 + Ionic strength = 2.090e-001 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 2.855e-003 + Total CO2 (mol/kg) = 3.139e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.390e-004 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 + Iterations = 5 + Total H = 1.110132e+002 + Total O = 5.554944e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.733e-007 1.219e-007 -6.761 -6.914 -0.153 -3.48 + H+ 1.037e-007 8.253e-008 -6.984 -7.083 -0.099 0.00 + H2O 5.551e+001 9.941e-001 1.744 -0.003 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -122.148 -122.127 0.021 32.22 +C(4) 3.139e-003 + HCO3- 2.235e-003 1.662e-003 -2.651 -2.779 -0.129 25.77 + NaHCO3 4.273e-004 4.483e-004 -3.369 -3.348 0.021 19.41 + CO2 2.956e-004 3.102e-004 -3.529 -3.508 0.021 30.26 + CaHCO3+ 9.865e-005 7.438e-005 -4.006 -4.129 -0.123 9.88 + MgHCO3+ 7.066e-005 5.053e-005 -4.151 -4.296 -0.146 5.72 + CaCO3 5.303e-006 5.565e-006 -5.275 -5.255 0.021 -14.60 + CO3-2 3.091e-006 9.443e-007 -5.510 -6.025 -0.515 -2.44 + MgCO3 2.231e-006 2.341e-006 -5.651 -5.631 0.021 -17.09 + NaCO3- 6.093e-007 4.530e-007 -6.215 -6.344 -0.129 0.26 +Ca 1.212e-002 + Ca+2 1.105e-002 3.508e-003 -1.957 -2.455 -0.498 -17.20 + CaSO4 9.671e-004 1.015e-003 -3.015 -2.994 0.021 7.50 + CaHCO3+ 9.865e-005 7.438e-005 -4.006 -4.129 -0.123 9.88 + CaCO3 5.303e-006 5.565e-006 -5.275 -5.255 0.021 -14.60 + CaOH+ 9.416e-009 7.012e-009 -8.026 -8.154 -0.128 (0) + CaHSO4+ 7.393e-010 5.505e-010 -9.131 -9.259 -0.128 (0) +Cl 1.697e-001 + Cl- 1.697e-001 1.209e-001 -0.770 -0.918 -0.147 18.47 +H(0) 2.380e-039 + H2 1.190e-039 1.248e-039 -38.925 -38.904 0.021 28.61 +K 3.173e-003 + K+ 3.139e-003 2.224e-003 -2.503 -2.653 -0.150 9.35 + KSO4- 3.419e-005 2.542e-005 -4.466 -4.595 -0.129 (0) +Mg 8.667e-003 + Mg+2 7.650e-003 2.598e-003 -2.116 -2.585 -0.469 -20.91 + MgSO4 9.444e-004 9.909e-004 -3.025 -3.004 0.021 5.84 + MgHCO3+ 7.066e-005 5.053e-005 -4.151 -4.296 -0.146 5.72 + MgCO3 2.231e-006 2.341e-006 -5.651 -5.631 0.021 -17.09 + MgOH+ 1.491e-007 1.136e-007 -6.827 -6.944 -0.118 (0) +Na 1.456e-001 + Na+ 1.440e-001 1.074e-001 -0.842 -0.969 -0.127 -0.95 + NaSO4- 1.178e-003 8.756e-004 -2.929 -3.058 -0.129 20.22 + NaHCO3 4.273e-004 4.483e-004 -3.369 -3.348 0.021 19.41 + NaCO3- 6.093e-007 4.530e-007 -6.215 -6.344 -0.129 0.26 + NaOH 1.248e-018 1.309e-018 -17.904 -17.883 0.021 (0) +O(0) 5.038e-015 + O2 2.519e-015 2.643e-015 -14.599 -14.578 0.021 30.40 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -119.073 -119.226 -0.153 21.00 + H2S 0.000e+000 0.000e+000 -119.389 -119.368 0.021 37.16 + S-2 0.000e+000 0.000e+000 -124.528 -125.061 -0.533 (0) +S(6) 8.777e-003 + SO4-2 5.654e-003 1.627e-003 -2.248 -2.789 -0.541 15.62 + NaSO4- 1.178e-003 8.756e-004 -2.929 -3.058 -0.129 20.22 + CaSO4 9.671e-004 1.015e-003 -3.015 -2.994 0.021 7.50 + MgSO4 9.444e-004 9.909e-004 -3.025 -3.004 0.021 5.84 + KSO4- 3.419e-005 2.542e-005 -4.466 -4.595 -0.129 (0) + HSO4- 1.753e-008 1.305e-008 -7.756 -7.884 -0.128 40.66 + CaHSO4+ 7.393e-010 5.505e-010 -9.131 -9.259 -0.128 (0) +Si 2.215e-005 + H4SiO4 2.209e-005 2.318e-005 -4.656 -4.635 0.021 52.08 + H3SiO4- 5.791e-008 4.141e-008 -7.237 -7.383 -0.146 28.38 + H2SiO4-2 1.117e-013 3.413e-014 -12.952 -13.467 -0.515 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite -0.97 -5.24 -4.28 CaSO4 + Aragonite -0.14 -8.48 -8.34 CaCO3 + Calcite 0.00 -8.48 -8.48 CaCO3 + CH4(g) -119.28 -122.13 -2.84 CH4 + Chalcedony -1.08 -4.63 -3.55 SiO2 + Chrysotile -6.73 25.47 32.20 Mg3Si2O5(OH)4 + CO2(g) -2.05 -3.51 -1.46 CO2 + Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 + Gypsum -0.67 -5.25 -4.58 CaSO4:2H2O + H2(g) -35.80 -38.90 -3.10 H2 + H2O(g) -1.51 -0.00 1.50 H2O + H2S(g) -118.32 -126.31 -7.99 H2S + Halite -3.46 -1.89 1.57 NaCl + O2(g) -11.69 -14.58 -2.89 O2 + Quartz -0.65 -4.63 -3.98 SiO2 + Sepiolite -6.50 9.26 15.76 Mg2Si3O7.5OH:3H2O + Sepiolite(d) -9.40 9.26 18.66 Mg2Si3O7.5OH:3H2O + SiO2(a) -1.92 -4.63 -2.71 SiO2 + Sulfur -88.50 -83.61 4.88 S + Sylvite -4.47 -3.57 0.90 KCl + Talc -5.18 16.21 21.40 Mg3Si4O10(OH)2 + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 5. +------------------------------------ + + TITLE Example 3, part E.--Equilibrate mixture with calcite only. + EQUILIBRIUM_PHASES 2 + Calcite 0.0 + USE solution 3 + END +----- +TITLE +----- + + Example 3, part E.--Equilibrate mixture with calcite only. + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 3. Solution after simulation 3. +Using pure phase assemblage 2. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Calcite 0.00 -8.48 -8.48 1.000e+001 1.000e+001 -8.465e-005 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 3.317e-003 3.317e-003 + Ca 4.443e-003 4.442e-003 + Cl 1.697e-001 1.697e-001 + K 3.173e-003 3.173e-003 + Mg 1.652e-002 1.652e-002 + Na 1.456e-001 1.456e-001 + S 8.777e-003 8.777e-003 + Si 2.215e-005 2.215e-005 + +----------------------------Description of solution---------------------------- + + pH = 7.472 Charge balance + pe = 10.405 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 18719 + Density (g/cm3) = 1.00526 + Volume (L) = 1.00652 + Activity of water = 0.994 + Ionic strength = 2.087e-001 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 3.210e-003 + Total CO2 (mol/kg) = 3.317e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.390e-004 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 + Iterations = 5 + Total H = 1.110132e+002 + Total O = 5.554997e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 4.242e-007 2.984e-007 -6.372 -6.525 -0.153 -3.48 + H+ 4.237e-008 3.372e-008 -7.373 -7.472 -0.099 0.00 + H2O 5.551e+001 9.941e-001 1.744 -0.003 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -122.496 -122.475 0.021 32.22 +C(4) 3.317e-003 + HCO3- 2.489e-003 1.851e-003 -2.604 -2.733 -0.129 25.77 + NaHCO3 4.758e-004 4.992e-004 -3.323 -3.302 0.021 19.41 + MgHCO3+ 1.502e-004 1.074e-004 -3.823 -3.969 -0.146 5.72 + CO2 1.345e-004 1.411e-004 -3.871 -3.850 0.021 30.26 + CaHCO3+ 4.030e-005 3.039e-005 -4.395 -4.517 -0.123 9.88 + MgCO3 1.161e-005 1.219e-005 -4.935 -4.914 0.021 -17.09 + CO3-2 8.421e-006 2.574e-006 -5.075 -5.589 -0.515 -2.44 + CaCO3 5.304e-006 5.565e-006 -5.275 -5.255 0.021 -14.60 + NaCO3- 1.660e-006 1.235e-006 -5.780 -5.908 -0.129 0.26 +Ca 4.443e-003 + Ca+2 4.052e-003 1.287e-003 -2.392 -2.890 -0.498 -17.20 + CaSO4 3.453e-004 3.623e-004 -3.462 -3.441 0.021 7.50 + CaHCO3+ 4.030e-005 3.039e-005 -4.395 -4.517 -0.123 9.88 + CaCO3 5.304e-006 5.565e-006 -5.275 -5.255 0.021 -14.60 + CaOH+ 8.456e-009 6.297e-009 -8.073 -8.201 -0.128 (0) + CaHSO4+ 1.078e-010 8.030e-011 -9.967 -10.095 -0.128 (0) +Cl 1.697e-001 + Cl- 1.697e-001 1.209e-001 -0.770 -0.918 -0.147 18.47 +H(0) 2.373e-039 + H2 1.186e-039 1.245e-039 -38.926 -38.905 0.021 28.61 +K 3.173e-003 + K+ 3.140e-003 2.225e-003 -2.503 -2.653 -0.150 9.35 + KSO4- 3.328e-005 2.475e-005 -4.478 -4.607 -0.129 (0) +Mg 1.652e-002 + Mg+2 1.460e-002 4.961e-003 -1.836 -2.304 -0.469 -20.91 + MgSO4 1.755e-003 1.841e-003 -2.756 -2.735 0.021 5.84 + MgHCO3+ 1.502e-004 1.074e-004 -3.823 -3.969 -0.146 5.72 + MgCO3 1.161e-005 1.219e-005 -4.935 -4.914 0.021 -17.09 + MgOH+ 6.968e-007 5.311e-007 -6.157 -6.275 -0.118 (0) +Na 1.456e-001 + Na+ 1.440e-001 1.074e-001 -0.842 -0.969 -0.127 -0.95 + NaSO4- 1.146e-003 8.519e-004 -2.941 -3.070 -0.129 20.22 + NaHCO3 4.758e-004 4.992e-004 -3.323 -3.302 0.021 19.41 + NaCO3- 1.660e-006 1.235e-006 -5.780 -5.908 -0.129 0.26 + NaOH 3.054e-018 3.204e-018 -17.515 -17.494 0.021 (0) +O(0) 5.068e-015 + O2 2.534e-015 2.659e-015 -14.596 -14.575 0.021 30.40 +S(-2) 0.000e+000 + HS- 0.000e+000 0.000e+000 -119.479 -119.632 -0.153 21.00 + H2S 0.000e+000 0.000e+000 -120.183 -120.163 0.021 37.16 + S-2 0.000e+000 0.000e+000 -124.546 -125.078 -0.532 (0) +S(6) 8.777e-003 + SO4-2 5.498e-003 1.583e-003 -2.260 -2.801 -0.541 15.62 + MgSO4 1.755e-003 1.841e-003 -2.756 -2.735 0.021 5.84 + NaSO4- 1.146e-003 8.519e-004 -2.941 -3.070 -0.129 20.22 + CaSO4 3.453e-004 3.623e-004 -3.462 -3.441 0.021 7.50 + KSO4- 3.328e-005 2.475e-005 -4.478 -4.607 -0.129 (0) + HSO4- 6.968e-009 5.189e-009 -8.157 -8.285 -0.128 40.66 + CaHSO4+ 1.078e-010 8.030e-011 -9.967 -10.095 -0.128 (0) +Si 2.215e-005 + H4SiO4 2.201e-005 2.309e-005 -4.657 -4.637 0.021 52.08 + H3SiO4- 1.412e-007 1.010e-007 -6.850 -6.996 -0.146 28.37 + H2SiO4-2 6.664e-013 2.037e-013 -12.176 -12.691 -0.515 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite -1.41 -5.69 -4.28 CaSO4 + Aragonite -0.14 -8.48 -8.34 CaCO3 + Calcite 0.00 -8.48 -8.48 CaCO3 + CH4(g) -119.63 -122.47 -2.84 CH4 + Chalcedony -1.08 -4.63 -3.55 SiO2 + Chrysotile -3.56 28.64 32.20 Mg3Si2O5(OH)4 + CO2(g) -2.39 -3.85 -1.46 CO2 + Dolomite 0.72 -16.37 -17.09 CaMg(CO3)2 + Gypsum -1.12 -5.70 -4.58 CaSO4:2H2O + H2(g) -35.80 -38.90 -3.10 H2 + H2O(g) -1.51 -0.00 1.50 H2O + H2S(g) -119.11 -127.10 -7.99 H2S + Halite -3.46 -1.89 1.57 NaCl + O2(g) -11.68 -14.58 -2.89 O2 + Quartz -0.65 -4.63 -3.98 SiO2 + Sepiolite -4.39 11.37 15.76 Mg2Si3O7.5OH:3H2O + Sepiolite(d) -7.29 11.37 18.66 Mg2Si3O7.5OH:3H2O + SiO2(a) -1.92 -4.63 -2.71 SiO2 + Sulfur -89.29 -84.41 4.88 S + Sylvite -4.47 -3.57 0.90 KCl + Talc -2.02 19.38 21.40 Mg3Si4O10(OH)2 + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 6. +------------------------------------ + +------------------------------- +End of Run after 0.574 Seconds. +------------------------------- + diff --git a/phreeqc3-examples/examples_pc/ex4.out b/phreeqc3-examples/examples_pc/ex4.out new file mode 100644 index 00000000..d7eff533 --- /dev/null +++ b/phreeqc3-examples/examples_pc/ex4.out @@ -0,0 +1,489 @@ + Input file: ..\examples\ex4 + Output file: ex4.out +Database file: ..\database\phreeqc.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Example 4a.--Rainwater evaporation + SOLUTION 1 Precipitation from Central Oklahoma + units mg/L + pH 4.5 # estimated + temp 25.0 + Ca .384 + Mg .043 + Na .141 + K .036 + Cl .236 + C(4) .1 CO2(g) -3.5 + S(6) 1.3 + N(-3) .208 + N(5) .237 + REACTION 1 + H2O -1.0 + 52.73 moles + SAVE solution 2 + END +----- +TITLE +----- + + Example 4a.--Rainwater evaporation + +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. Precipitation from Central Oklahoma + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C(4) 1.112e-005 1.112e-005 Equilibrium with CO2(g) + Ca 9.581e-006 9.581e-006 + Cl 6.657e-006 6.657e-006 + K 9.207e-007 9.207e-007 + Mg 1.769e-006 1.769e-006 + N(-3) 1.485e-005 1.485e-005 + N(5) 1.692e-005 1.692e-005 + Na 6.133e-006 6.133e-006 + S(6) 1.353e-005 1.353e-005 + +----------------------------Description of solution---------------------------- + + pH = 4.500 + pe = 4.000 + Specific Conductance (uS/cm, 25 oC) = 17 + Density (g/cm3) = 0.99705 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength = 8.839e-005 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = -3.185e-005 + Total CO2 (mol/kg) = 1.112e-005 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.581e-005 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 20.29 + Iterations = 3 + Total H = 1.110125e+002 + Total O = 5.550634e+001 + +---------------------------------Redox couples--------------------------------- + + Redox couple pe Eh (volts) + + N(-3)/N(5) 9.2667 0.5482 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 3.196e-005 3.162e-005 -4.495 -4.500 -0.005 0.00 + OH- 3.236e-010 3.201e-010 -9.490 -9.495 -0.005 -4.13 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 +C(4) 1.112e-005 + CO2 1.096e-005 1.096e-005 -4.960 -4.960 0.000 30.26 + HCO3- 1.558e-007 1.541e-007 -6.807 -6.812 -0.005 24.57 + CaHCO3+ 1.820e-011 1.800e-011 -10.740 -10.745 -0.005 9.65 + MgHCO3+ 3.079e-012 3.046e-012 -11.512 -11.516 -0.005 5.46 + NaHCO3 2.349e-012 2.349e-012 -11.629 -11.629 0.000 19.41 + CO3-2 2.388e-013 2.286e-013 -12.622 -12.641 -0.019 -4.46 + CaCO3 3.515e-015 3.515e-015 -14.454 -14.454 0.000 -14.60 + MgCO3 3.684e-016 3.684e-016 -15.434 -15.434 0.000 -17.09 + NaCO3- 6.262e-018 6.195e-018 -17.203 -17.208 -0.005 -0.68 +Ca 9.581e-006 + Ca+2 9.560e-006 9.153e-006 -5.020 -5.038 -0.019 -18.22 + CaSO4 2.098e-008 2.098e-008 -7.678 -7.678 0.000 7.50 + CaHCO3+ 1.820e-011 1.800e-011 -10.740 -10.745 -0.005 9.65 + CaHSO4+ 4.409e-012 4.361e-012 -11.356 -11.360 -0.005 (0) + CaOH+ 4.856e-014 4.804e-014 -13.314 -13.318 -0.005 (0) + CaCO3 3.515e-015 3.515e-015 -14.454 -14.454 0.000 -14.60 +Cl 6.657e-006 + Cl- 6.657e-006 6.584e-006 -5.177 -5.181 -0.005 18.05 +H(0) 1.416e-020 + H2 7.079e-021 7.079e-021 -20.150 -20.150 0.000 28.61 +K 9.207e-007 + K+ 9.206e-007 9.106e-007 -6.036 -6.041 -0.005 8.99 + KSO4- 8.338e-011 8.248e-011 -10.079 -10.084 -0.005 (0) +Mg 1.769e-006 + Mg+2 1.764e-006 1.689e-006 -5.754 -5.772 -0.019 -21.90 + MgSO4 5.103e-009 5.103e-009 -8.292 -8.292 0.000 5.84 + MgHCO3+ 3.079e-012 3.046e-012 -11.512 -11.516 -0.005 5.46 + MgOH+ 1.960e-013 1.939e-013 -12.708 -12.712 -0.005 (0) + MgCO3 3.684e-016 3.684e-016 -15.434 -15.434 0.000 -17.09 +N(-3) 1.485e-005 + NH4+ 1.485e-005 1.469e-005 -4.828 -4.833 -0.005 17.94 + NH4SO4- 2.465e-009 2.439e-009 -8.608 -8.613 -0.005 (0) + NH3 2.646e-010 2.646e-010 -9.577 -9.577 0.000 24.46 +N(5) 1.692e-005 + NO3- 1.692e-005 1.674e-005 -4.772 -4.776 -0.005 29.51 +Na 6.133e-006 + Na+ 6.133e-006 6.066e-006 -5.212 -5.217 -0.005 -1.41 + NaSO4- 3.962e-010 3.919e-010 -9.402 -9.407 -0.005 18.39 + NaHCO3 2.349e-012 2.349e-012 -11.629 -11.629 0.000 19.41 + NaCO3- 6.262e-018 6.195e-018 -17.203 -17.208 -0.005 -0.68 + NaOH 1.942e-025 1.942e-025 -24.712 -24.712 0.000 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -52.080 -52.080 0.000 30.40 +S(6) 1.353e-005 + SO4-2 1.346e-005 1.289e-005 -4.871 -4.890 -0.019 13.93 + HSO4- 4.007e-008 3.963e-008 -7.397 -7.402 -0.005 40.26 + CaSO4 2.098e-008 2.098e-008 -7.678 -7.678 0.000 7.50 + MgSO4 5.103e-009 5.103e-009 -8.292 -8.292 0.000 5.84 + NH4SO4- 2.465e-009 2.439e-009 -8.608 -8.613 -0.005 (0) + NaSO4- 3.962e-010 3.919e-010 -9.402 -9.407 -0.005 18.39 + KSO4- 8.338e-011 8.248e-011 -10.079 -10.084 -0.005 (0) + CaHSO4+ 4.409e-012 4.361e-012 -11.356 -11.360 -0.005 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite -5.65 -9.93 -4.28 CaSO4 + Aragonite -9.34 -17.68 -8.34 CaCO3 + Calcite -9.20 -17.68 -8.48 CaCO3 + CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. + Dolomite -19.00 -36.09 -17.09 CaMg(CO3)2 + Gypsum -5.35 -9.93 -4.58 CaSO4:2H2O + H2(g) -17.05 -20.15 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + Halite -11.97 -10.40 1.57 NaCl + NH3(g) -11.37 -9.58 1.80 NH3 + O2(g) -49.19 -52.08 -2.89 O2 + Sylvite -12.12 -11.22 0.90 KCl + + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Precipitation from Central Oklahoma +Using reaction 1. + +Reaction 1. + + 5.273e+001 moles of the following reaction have been added: + + Relative + Reactant moles + + H2O -1.00000 + + Relative + Element moles + H -2.00000 + O -1.00000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 2.222e-004 1.112e-005 + Ca 1.916e-004 9.581e-006 + Cl 1.331e-004 6.657e-006 + K 1.841e-005 9.207e-007 + Mg 3.536e-005 1.769e-006 + N 6.352e-004 3.177e-005 + Na 1.226e-004 6.133e-006 + S 2.706e-004 1.353e-005 + +----------------------------Description of solution---------------------------- + + pH = 3.148 Charge balance + pe = 16.529 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 342 + Density (g/cm3) = 0.99709 + Volume (L) = 0.05017 + Activity of water = 1.000 + Ionic strength = 1.531e-003 + Mass of water (kg) = 5.002e-002 + Total alkalinity (eq/kg) = -7.555e-004 + Total CO2 (mol/kg) = 2.222e-004 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.581e-005 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.28 + Iterations = 30 + Total H = 5.552525e+000 + Total O = 2.776344e+000 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 7.405e-004 7.106e-004 -3.130 -3.148 -0.018 0.00 + OH- 1.488e-011 1.424e-011 -10.827 -10.846 -0.019 -4.10 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -136.686 -136.685 0.000 32.22 +C(4) 2.222e-004 + CO2 2.221e-004 2.222e-004 -3.653 -3.653 0.000 30.26 + HCO3- 1.451e-007 1.390e-007 -6.838 -6.857 -0.019 24.60 + CaHCO3+ 2.895e-010 2.774e-010 -9.538 -9.557 -0.019 9.68 + MgHCO3+ 4.865e-011 4.657e-011 -10.313 -10.332 -0.019 5.48 + NaHCO3 4.095e-011 4.097e-011 -10.388 -10.388 0.000 19.41 + CO3-2 1.090e-014 9.176e-015 -13.963 -14.037 -0.075 -4.34 + CaCO3 2.409e-015 2.410e-015 -14.618 -14.618 0.000 -14.60 + MgCO3 2.505e-016 2.506e-016 -15.601 -15.601 0.000 -17.09 + NaCO3- 5.019e-018 4.807e-018 -17.299 -17.318 -0.019 -0.65 +Ca 1.916e-004 + Ca+2 1.857e-004 1.564e-004 -3.731 -3.806 -0.075 -18.12 + CaSO4 5.802e-006 5.804e-006 -5.236 -5.236 0.000 7.50 + CaHSO4+ 2.832e-008 2.711e-008 -7.548 -7.567 -0.019 (0) + CaHCO3+ 2.895e-010 2.774e-010 -9.538 -9.557 -0.019 9.68 + CaOH+ 3.814e-014 3.651e-014 -13.419 -13.438 -0.019 (0) + CaCO3 2.409e-015 2.410e-015 -14.618 -14.618 0.000 -14.60 +Cl 1.331e-004 + Cl- 1.331e-004 1.274e-004 -3.876 -3.895 -0.019 18.08 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -42.506 -42.506 0.000 28.61 +K 1.841e-005 + K+ 1.838e-005 1.759e-005 -4.736 -4.755 -0.019 9.02 + KSO4- 2.693e-008 2.580e-008 -7.570 -7.588 -0.019 (0) +Mg 3.536e-005 + Mg+2 3.396e-005 2.863e-005 -4.469 -4.543 -0.074 -21.80 + MgSO4 1.400e-006 1.401e-006 -5.854 -5.854 0.000 5.84 + MgHCO3+ 4.865e-011 4.657e-011 -10.313 -10.332 -0.019 5.48 + MgOH+ 1.526e-013 1.462e-013 -12.817 -12.835 -0.018 (0) + MgCO3 2.505e-016 2.506e-016 -15.601 -15.601 0.000 -17.09 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -48.437 -48.457 -0.019 17.97 + NH4SO4- 0.000e+000 0.000e+000 -51.008 -51.027 -0.019 (0) + NH3 0.000e+000 0.000e+000 -54.553 -54.553 0.000 24.46 +N(0) 4.751e-004 + N2 2.375e-004 2.376e-004 -3.624 -3.624 0.000 29.29 +N(3) 2.623e-015 + NO2- 2.623e-015 2.510e-015 -14.581 -14.600 -0.019 24.97 +N(5) 1.601e-004 + NO3- 1.601e-004 1.532e-004 -3.796 -3.815 -0.019 29.54 +Na 1.226e-004 + Na+ 1.225e-004 1.173e-004 -3.912 -3.931 -0.019 -1.38 + NaSO4- 1.281e-007 1.227e-007 -6.892 -6.911 -0.019 18.45 + NaHCO3 4.095e-011 4.097e-011 -10.388 -10.388 0.000 19.41 + NaCO3- 5.019e-018 4.807e-018 -17.299 -17.318 -0.019 -0.65 + NaOH 1.670e-025 1.671e-025 -24.777 -24.777 0.000 (0) +O(0) 8.551e-008 + O2 4.276e-008 4.277e-008 -7.369 -7.369 0.000 30.40 +S(-2) 0.000e+000 + H2S 0.000e+000 0.000e+000 -126.808 -126.808 0.000 37.16 + HS- 0.000e+000 0.000e+000 -130.582 -130.601 -0.019 20.61 + S-2 0.000e+000 0.000e+000 -140.296 -140.371 -0.075 (0) +S(6) 2.706e-004 + SO4-2 2.481e-004 2.087e-004 -3.605 -3.680 -0.075 14.04 + HSO4- 1.507e-005 1.442e-005 -4.822 -4.841 -0.019 40.28 + CaSO4 5.802e-006 5.804e-006 -5.236 -5.236 0.000 7.50 + MgSO4 1.400e-006 1.401e-006 -5.854 -5.854 0.000 5.84 + NaSO4- 1.281e-007 1.227e-007 -6.892 -6.911 -0.019 18.45 + CaHSO4+ 2.832e-008 2.711e-008 -7.548 -7.567 -0.019 (0) + KSO4- 2.693e-008 2.580e-008 -7.570 -7.588 -0.019 (0) + NH4SO4- 0.000e+000 0.000e+000 -51.008 -51.027 -0.019 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite -3.21 -7.49 -4.28 CaSO4 + Aragonite -9.51 -17.84 -8.34 CaCO3 + Calcite -9.36 -17.84 -8.48 CaCO3 + CH4(g) -133.84 -136.69 -2.84 CH4 + CO2(g) -2.19 -3.65 -1.46 CO2 + Dolomite -19.33 -36.42 -17.09 CaMg(CO3)2 + Gypsum -2.91 -7.49 -4.58 CaSO4:2H2O + H2(g) -39.40 -42.51 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + H2S(g) -125.76 -133.75 -7.99 H2S + Halite -9.40 -7.83 1.57 NaCl + N2(g) -0.45 -3.62 -3.18 N2 + NH3(g) -56.35 -54.55 1.80 NH3 + O2(g) -4.48 -7.37 -2.89 O2 + Sulfur -92.33 -87.45 4.88 S + Sylvite -9.55 -8.65 0.90 KCl + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + + TITLE Example 4b.--Factor of 20 more solution + MIX + 2 20. + SAVE solution 3 + END +----- +TITLE +----- + + Example 4b.--Factor of 20 more solution + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using mix 1. + +Mixture 1. + + 2.000e+001 Solution 2 Solution after simulation 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 2.222e-004 2.223e-004 + Ca 1.916e-004 1.916e-004 + Cl 1.331e-004 1.331e-004 + K 1.841e-005 1.841e-005 + Mg 3.536e-005 3.537e-005 + N 6.352e-004 6.354e-004 + Na 1.226e-004 1.227e-004 + S 2.706e-004 2.707e-004 + +----------------------------Description of solution---------------------------- + + pH = 3.148 Charge balance + pe = 16.529 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 342 + Density (g/cm3) = 0.99709 + Volume (L) = 1.00335 + Activity of water = 1.000 + Ionic strength = 1.531e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = -7.555e-004 + Total CO2 (mol/kg) = 2.222e-004 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 5.162e-004 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.28 + Iterations = 6 + Total H = 1.110505e+002 + Total O = 5.552688e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 7.405e-004 7.106e-004 -3.130 -3.148 -0.018 0.00 + OH- 1.488e-011 1.424e-011 -10.827 -10.846 -0.019 -4.10 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 +C(-4) 0.000e+000 + CH4 0.000e+000 0.000e+000 -136.686 -136.685 0.000 32.22 +C(4) 2.222e-004 + CO2 2.221e-004 2.222e-004 -3.653 -3.653 0.000 30.26 + HCO3- 1.451e-007 1.390e-007 -6.838 -6.857 -0.019 24.60 + CaHCO3+ 2.895e-010 2.774e-010 -9.538 -9.557 -0.019 9.68 + MgHCO3+ 4.865e-011 4.657e-011 -10.313 -10.332 -0.019 5.48 + NaHCO3 4.095e-011 4.097e-011 -10.388 -10.388 0.000 19.41 + CO3-2 1.090e-014 9.176e-015 -13.963 -14.037 -0.075 -4.34 + CaCO3 2.409e-015 2.410e-015 -14.618 -14.618 0.000 -14.60 + MgCO3 2.505e-016 2.506e-016 -15.601 -15.601 0.000 -17.09 + NaCO3- 5.019e-018 4.807e-018 -17.299 -17.318 -0.019 -0.65 +Ca 1.916e-004 + Ca+2 1.857e-004 1.564e-004 -3.731 -3.806 -0.075 -18.12 + CaSO4 5.802e-006 5.804e-006 -5.236 -5.236 0.000 7.50 + CaHSO4+ 2.832e-008 2.711e-008 -7.548 -7.567 -0.019 (0) + CaHCO3+ 2.895e-010 2.774e-010 -9.538 -9.557 -0.019 9.68 + CaOH+ 3.814e-014 3.651e-014 -13.419 -13.438 -0.019 (0) + CaCO3 2.409e-015 2.410e-015 -14.618 -14.618 0.000 -14.60 +Cl 1.331e-004 + Cl- 1.331e-004 1.274e-004 -3.876 -3.895 -0.019 18.08 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -42.506 -42.506 0.000 28.61 +K 1.841e-005 + K+ 1.838e-005 1.759e-005 -4.736 -4.755 -0.019 9.02 + KSO4- 2.693e-008 2.580e-008 -7.570 -7.588 -0.019 (0) +Mg 3.536e-005 + Mg+2 3.396e-005 2.863e-005 -4.469 -4.543 -0.074 -21.80 + MgSO4 1.400e-006 1.401e-006 -5.854 -5.854 0.000 5.84 + MgHCO3+ 4.865e-011 4.657e-011 -10.313 -10.332 -0.019 5.48 + MgOH+ 1.526e-013 1.462e-013 -12.817 -12.835 -0.018 (0) + MgCO3 2.505e-016 2.506e-016 -15.601 -15.601 0.000 -17.09 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -48.437 -48.457 -0.019 17.97 + NH4SO4- 0.000e+000 0.000e+000 -51.008 -51.027 -0.019 (0) + NH3 0.000e+000 0.000e+000 -54.553 -54.553 0.000 24.46 +N(0) 4.751e-004 + N2 2.375e-004 2.376e-004 -3.624 -3.624 0.000 29.29 +N(3) 2.623e-015 + NO2- 2.623e-015 2.510e-015 -14.581 -14.600 -0.019 24.97 +N(5) 1.601e-004 + NO3- 1.601e-004 1.532e-004 -3.796 -3.815 -0.019 29.54 +Na 1.226e-004 + Na+ 1.225e-004 1.173e-004 -3.912 -3.931 -0.019 -1.38 + NaSO4- 1.281e-007 1.227e-007 -6.892 -6.911 -0.019 18.45 + NaHCO3 4.095e-011 4.097e-011 -10.388 -10.388 0.000 19.41 + NaCO3- 5.019e-018 4.807e-018 -17.299 -17.318 -0.019 -0.65 + NaOH 1.670e-025 1.671e-025 -24.777 -24.777 0.000 (0) +O(0) 8.551e-008 + O2 4.276e-008 4.277e-008 -7.369 -7.369 0.000 30.40 +S(-2) 0.000e+000 + H2S 0.000e+000 0.000e+000 -126.808 -126.808 0.000 37.16 + HS- 0.000e+000 0.000e+000 -130.582 -130.601 -0.019 20.61 + S-2 0.000e+000 0.000e+000 -140.296 -140.371 -0.075 (0) +S(6) 2.706e-004 + SO4-2 2.481e-004 2.087e-004 -3.605 -3.680 -0.075 14.04 + HSO4- 1.507e-005 1.442e-005 -4.822 -4.841 -0.019 40.28 + CaSO4 5.802e-006 5.804e-006 -5.236 -5.236 0.000 7.50 + MgSO4 1.400e-006 1.401e-006 -5.854 -5.854 0.000 5.84 + NaSO4- 1.281e-007 1.227e-007 -6.892 -6.911 -0.019 18.45 + CaHSO4+ 2.832e-008 2.711e-008 -7.548 -7.567 -0.019 (0) + KSO4- 2.693e-008 2.580e-008 -7.570 -7.588 -0.019 (0) + NH4SO4- 0.000e+000 0.000e+000 -51.008 -51.027 -0.019 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite -3.21 -7.49 -4.28 CaSO4 + Aragonite -9.51 -17.84 -8.34 CaCO3 + Calcite -9.36 -17.84 -8.48 CaCO3 + CH4(g) -133.84 -136.69 -2.84 CH4 + CO2(g) -2.19 -3.65 -1.46 CO2 + Dolomite -19.33 -36.42 -17.09 CaMg(CO3)2 + Gypsum -2.91 -7.49 -4.58 CaSO4:2H2O + H2(g) -39.40 -42.51 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + H2S(g) -125.76 -133.75 -7.99 H2S + Halite -9.40 -7.83 1.57 NaCl + N2(g) -0.45 -3.62 -3.18 N2 + NH3(g) -56.35 -54.55 1.80 NH3 + O2(g) -4.48 -7.37 -2.89 O2 + Sulfur -92.33 -87.45 4.88 S + Sylvite -9.55 -8.65 0.90 KCl + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 3. +------------------------------------ + +------------------------------- +End of Run after 0.563 Seconds. +------------------------------- + diff --git a/phreeqc3-examples/examples_pc/ex5.out b/phreeqc3-examples/examples_pc/ex5.out new file mode 100644 index 00000000..a959ac7c --- /dev/null +++ b/phreeqc3-examples/examples_pc/ex5.out @@ -0,0 +1,1162 @@ + Input file: ..\examples\ex5 + Output file: ex5.out +Database file: ..\database\phreeqc.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Example 5.--Add oxygen, equilibrate with pyrite, calcite, and goethite. + SOLUTION 1 PURE WATER + pH 7.0 + temp 25.0 + EQUILIBRIUM_PHASES 1 + Pyrite 0.0 + Goethite 0.0 + Calcite 0.0 + CO2(g) -3.5 + Gypsum 0.0 0.0 + REACTION 1 + O2 1.0 + NaCl 0.5 + 0.0 0.001 0.005 0.01 0.03 0.05 + SELECTED_OUTPUT + file ex5.sel + totals Cl + si Gypsum + equilibrium_phases pyrite goethite calcite CO2(g) gypsum + USER_GRAPH Example 5 + -headings Pyrite Goethite Calcite CO2(g) Gypsum SI_Gypsum + -chart_title "Pyrite Oxidation" + -axis_titles "O2 added, in millimoles" "Millimoles dissolved" "Saturation index" + 10 x = RXN * 1e3 + 20 PLOT_XY x, 1e3 * (10 - EQUI("Pyrite")), symbol = Plus + 30 PLOT_XY x, 1e3 * (10 - EQUI("Goethite")), symbol = Plus + 40 PLOT_XY x, 1e3 * (10 - EQUI("Calcite")), symbol = Plus + 50 PLOT_XY x, 1e3 * (10 - EQUI("CO2(g)")), symbol = Plus + 60 PLOT_XY x, 1e3 * (-EQUI("Gypsum")), symbol = Plus, color = Magenta + 70 PLOT_XY x, SI("Gypsum"), y-axis = 2, line_width = 2, symbol = Circle, symbol_size = 8, color = Magenta + END +----- +TITLE +----- + + Example 5.--Add oxygen, equilibrate with pyrite, calcite, and goethite. + +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. PURE WATER + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Pure water + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (uS/cm, 25 oC) = 0 + Density (g/cm3) = 0.99704 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength = 1.007e-007 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.217e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -1.217e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60 + Iterations = 0 + Total H = 1.110124e+002 + Total O = 5.550622e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.013e-007 1.012e-007 -6.995 -6.995 -0.000 -4.14 + H+ 1.001e-007 1.000e-007 -7.000 -7.000 -0.000 0.00 + H2O 5.551e+001 1.000e+000 1.744 0.000 0.000 18.07 +H(0) 1.416e-025 + H2 7.079e-026 7.079e-026 -25.150 -25.150 0.000 28.61 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -42.080 -42.080 0.000 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + H2(g) -22.05 -25.15 -3.10 H2 + H2O(g) -1.50 0.00 1.50 H2O + O2(g) -39.19 -42.08 -2.89 O2 + + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. PURE WATER +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 0.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + NaCl 0.50000 + O2 1.00000 + + Relative + Element moles + Cl 0.50000 + Na 0.50000 + O 2.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 -4.902e-004 +Calcite 0.00 -8.48 -8.48 1.000e+001 1.000e+001 -4.964e-004 +Goethite 0.00 -1.00 -1.00 1.000e+001 1.000e+001 1.044e-008 +Gypsum -6.13 -10.71 -4.58 0.000e+000 0 0.000e+000 +Pyrite -0.00 -18.48 -18.48 1.000e+001 1.000e+001 -3.134e-008 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 9.867e-004 9.867e-004 + Ca 4.964e-004 4.964e-004 + Fe 2.090e-008 2.090e-008 + S 6.269e-008 6.269e-008 + +----------------------------Description of solution---------------------------- + + pH = 8.274 Charge balance + pe = -4.936 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 97 + Density (g/cm3) = 0.99711 + Volume (L) = 1.00302 + Activity of water = 1.000 + Ionic strength = 1.472e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 9.928e-004 + Total CO2 (mol/kg) = 9.866e-004 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -1.217e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 14 + Total H = 1.110124e+002 + Total O = 5.550869e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.986e-006 1.902e-006 -5.702 -5.721 -0.019 -4.10 + H+ 5.541e-009 5.321e-009 -8.256 -8.274 -0.018 0.00 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 +C(-4) 5.365e-008 + CH4 5.365e-008 5.367e-008 -7.270 -7.270 0.000 32.22 +C(4) 9.866e-004 + HCO3- 9.555e-004 9.161e-004 -3.020 -3.038 -0.018 24.60 + CO2 1.096e-005 1.096e-005 -4.960 -4.960 0.000 30.26 + CO3-2 9.558e-006 8.074e-006 -5.020 -5.093 -0.073 -4.35 + CaCO3 5.563e-006 5.565e-006 -5.255 -5.255 0.000 -14.60 + CaHCO3+ 5.001e-006 4.795e-006 -5.301 -5.319 -0.018 9.68 + FeCO3 2.639e-009 2.640e-009 -8.579 -8.578 0.000 (0) + FeHCO3+ 1.303e-009 1.249e-009 -8.885 -8.904 -0.019 (0) +Ca 4.964e-004 + Ca+2 4.858e-004 4.103e-004 -3.314 -3.387 -0.073 -18.12 + CaCO3 5.563e-006 5.565e-006 -5.255 -5.255 0.000 -14.60 + CaHCO3+ 5.001e-006 4.795e-006 -5.301 -5.319 -0.018 9.68 + CaOH+ 1.336e-008 1.280e-008 -7.874 -7.893 -0.019 (0) + CaSO4 3.492e-009 3.493e-009 -8.457 -8.457 0.000 7.50 + CaHSO4+ 1.275e-016 1.222e-016 -15.894 -15.913 -0.019 (0) +Fe(2) 2.090e-008 + Fe+2 1.612e-008 1.363e-008 -7.793 -7.866 -0.073 -22.11 + FeCO3 2.639e-009 2.640e-009 -8.579 -8.578 0.000 (0) + FeHCO3+ 1.303e-009 1.249e-009 -8.885 -8.904 -0.019 (0) + FeOH+ 8.450e-010 8.100e-010 -9.073 -9.092 -0.018 (0) + Fe(OH)2 1.295e-012 1.296e-012 -11.888 -11.888 0.000 (0) + FeSO4 1.160e-013 1.160e-013 -12.936 -12.935 0.000 (0) + Fe(OH)3- 9.437e-015 9.046e-015 -14.025 -14.044 -0.018 (0) + Fe(HS)2 6.248e-017 6.250e-017 -16.204 -16.204 0.000 (0) + FeHSO4+ 4.236e-021 4.058e-021 -20.373 -20.392 -0.019 (0) + Fe(HS)3- 1.612e-023 1.544e-023 -22.793 -22.811 -0.019 (0) +Fe(3) 3.364e-014 + Fe(OH)3 2.753e-014 2.754e-014 -13.560 -13.560 0.000 (0) + Fe(OH)4- 4.924e-015 4.720e-015 -14.308 -14.326 -0.018 (0) + Fe(OH)2+ 1.187e-015 1.138e-015 -14.926 -14.944 -0.018 (0) + FeOH+2 2.166e-020 1.828e-020 -19.664 -19.738 -0.074 (0) + Fe+3 2.169e-026 1.507e-026 -25.664 -25.822 -0.158 (0) + FeSO4+ 8.251e-030 7.909e-030 -29.083 -29.102 -0.018 (0) + Fe(SO4)2- 8.646e-036 8.283e-036 -35.063 -35.082 -0.019 (0) + FeHSO4+2 1.338e-037 1.127e-037 -36.874 -36.948 -0.074 (0) + Fe2(OH)2+4 1.786e-038 8.996e-039 -37.748 -38.046 -0.298 (0) + Fe3(OH)4+5 0.000e+000 0.000e+000 -50.204 -50.670 -0.466 (0) +H(0) 2.991e-010 + H2 1.495e-010 1.496e-010 -9.825 -9.825 0.000 28.61 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -72.730 -72.730 0.000 30.40 +S(-2) 2.474e-009 + HS- 2.368e-009 2.268e-009 -8.626 -8.644 -0.019 20.61 + H2S 1.055e-010 1.055e-010 -9.977 -9.977 0.000 37.16 + S-2 6.100e-014 5.149e-014 -13.215 -13.288 -0.074 (0) + Fe(HS)2 6.248e-017 6.250e-017 -16.204 -16.204 0.000 (0) + Fe(HS)3- 1.612e-023 1.544e-023 -22.793 -22.811 -0.019 (0) +S(6) 6.022e-008 + SO4-2 5.672e-008 4.787e-008 -7.246 -7.320 -0.074 14.04 + CaSO4 3.492e-009 3.493e-009 -8.457 -8.457 0.000 7.50 + FeSO4 1.160e-013 1.160e-013 -12.936 -12.935 0.000 (0) + HSO4- 2.585e-014 2.477e-014 -13.588 -13.606 -0.019 40.28 + CaHSO4+ 1.275e-016 1.222e-016 -15.894 -15.913 -0.019 (0) + FeHSO4+ 4.236e-021 4.058e-021 -20.373 -20.392 -0.019 (0) + FeSO4+ 8.251e-030 7.909e-030 -29.083 -29.102 -0.018 (0) + Fe(SO4)2- 8.646e-036 8.283e-036 -35.063 -35.082 -0.019 (0) + FeHSO4+2 1.338e-037 1.127e-037 -36.874 -36.948 -0.074 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite -6.43 -10.71 -4.28 CaSO4 + Aragonite -0.14 -8.48 -8.34 CaCO3 + Calcite 0.00 -8.48 -8.48 CaCO3 + CH4(g) -4.43 -7.27 -2.84 CH4 + CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. + Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 + FeS(ppt) -4.32 -8.24 -3.92 FeS + Goethite 0.00 -1.00 -1.00 FeOOH + Gypsum -6.13 -10.71 -4.58 CaSO4:2H2O + H2(g) -6.72 -9.83 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + H2S(g) -8.93 -16.92 -7.99 H2S + Hematite 2.01 -2.00 -4.01 Fe2O3 + Mackinawite -3.59 -8.24 -4.65 FeS + Melanterite -12.98 -15.19 -2.21 FeSO4:7H2O + O2(g) -69.84 -72.73 -2.89 O2 + Pyrite -0.00 -18.48 -18.48 FeS2 + Siderite -2.07 -12.96 -10.89 FeCO3 + Sulfur -8.18 -3.30 4.88 S + + +Reaction step 2. + +Using solution 1. PURE WATER +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 1.000e-003 moles of the following reaction have been added: + + Relative + Reactant moles + + NaCl 0.50000 + O2 1.00000 + + Relative + Element moles + Cl 0.50000 + Na 0.50000 + O 2.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 1.391e-004 +Calcite 0.00 -8.48 -8.48 1.000e+001 9.999e+000 -9.301e-004 +Goethite -0.00 -1.00 -1.00 1.000e+001 1.000e+001 2.667e-004 +Gypsum -2.01 -6.59 -4.58 0.000e+000 0 0.000e+000 +Pyrite 0.00 -18.48 -18.48 1.000e+001 1.000e+001 -2.667e-004 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 7.910e-004 7.910e-004 + Ca 9.301e-004 9.301e-004 + Cl 5.000e-004 5.000e-004 + Fe 1.015e-008 1.015e-008 + Na 5.000e-004 5.000e-004 + S 5.333e-004 5.333e-004 + +----------------------------Description of solution---------------------------- + + pH = 8.166 Charge balance + pe = -4.280 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 257 + Density (g/cm3) = 0.99719 + Volume (L) = 1.00305 + Activity of water = 1.000 + Ionic strength = 3.617e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 7.936e-004 + Total CO2 (mol/kg) = 7.910e-004 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 28 + Total H = 1.110122e+002 + Total O = 5.551020e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.583e-006 1.482e-006 -5.800 -5.829 -0.029 -4.08 + H+ 7.251e-009 6.829e-009 -8.140 -8.166 -0.026 0.00 + H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07 +C(-4) 2.201e-012 + CH4 2.201e-012 2.203e-012 -11.657 -11.657 0.000 32.22 +C(4) 7.910e-004 + HCO3- 7.608e-004 7.138e-004 -3.119 -3.146 -0.028 24.63 + CO2 1.095e-005 1.096e-005 -4.961 -4.960 0.000 30.26 + CaHCO3+ 6.555e-006 6.154e-006 -5.183 -5.211 -0.027 9.70 + CO3-2 6.327e-006 4.902e-006 -5.199 -5.310 -0.111 -4.26 + CaCO3 5.560e-006 5.565e-006 -5.255 -5.255 0.000 -14.60 + NaHCO3 8.366e-007 8.373e-007 -6.077 -6.077 0.000 19.41 + NaCO3- 1.090e-008 1.023e-008 -7.963 -7.990 -0.028 -0.63 + FeCO3 7.462e-010 7.468e-010 -9.127 -9.127 0.000 (0) + FeHCO3+ 4.840e-010 4.533e-010 -9.315 -9.344 -0.028 (0) +Ca 9.301e-004 + Ca+2 8.728e-004 6.758e-004 -3.059 -3.170 -0.111 -18.05 + CaSO4 4.522e-005 4.526e-005 -4.345 -4.344 0.000 7.50 + CaHCO3+ 6.555e-006 6.154e-006 -5.183 -5.211 -0.027 9.70 + CaCO3 5.560e-006 5.565e-006 -5.255 -5.255 0.000 -14.60 + CaOH+ 1.753e-008 1.642e-008 -7.756 -7.785 -0.028 (0) + CaHSO4+ 2.169e-012 2.032e-012 -11.664 -11.692 -0.028 (0) +Cl 5.000e-004 + Cl- 5.000e-004 4.682e-004 -3.301 -3.330 -0.029 18.10 + FeCl+ 4.382e-012 4.105e-012 -11.358 -11.387 -0.028 (0) + FeCl+2 5.824e-028 4.503e-028 -27.235 -27.346 -0.112 (0) + FeCl2+ 1.004e-030 9.418e-031 -29.998 -30.026 -0.028 (0) + FeCl3 4.406e-035 4.409e-035 -34.356 -34.356 0.000 (0) +Fe(2) 1.015e-008 + Fe+2 8.176e-009 6.351e-009 -8.087 -8.197 -0.110 -22.04 + FeCO3 7.462e-010 7.468e-010 -9.127 -9.127 0.000 (0) + FeHCO3+ 4.840e-010 4.533e-010 -9.315 -9.344 -0.028 (0) + FeSO4 4.250e-010 4.254e-010 -9.372 -9.371 0.000 (0) + FeOH+ 3.136e-010 2.941e-010 -9.504 -9.532 -0.028 (0) + FeCl+ 4.382e-012 4.105e-012 -11.358 -11.387 -0.028 (0) + Fe(OH)2 3.662e-013 3.665e-013 -12.436 -12.436 0.000 (0) + Fe(OH)3- 2.126e-015 1.994e-015 -14.672 -14.700 -0.028 (0) + FeHSO4+ 2.038e-017 1.909e-017 -16.691 -16.719 -0.028 (0) + Fe(HS)2 4.999e-018 5.003e-018 -17.301 -17.301 0.000 (0) + Fe(HS)3- 5.467e-025 5.121e-025 -24.262 -24.291 -0.028 (0) +Fe(3) 3.299e-014 + Fe(OH)3 2.752e-014 2.754e-014 -13.560 -13.560 0.000 (0) + Fe(OH)4- 3.920e-015 3.678e-015 -14.407 -14.434 -0.028 (0) + Fe(OH)2+ 1.556e-015 1.460e-015 -14.808 -14.836 -0.028 (0) + FeOH+2 3.894e-020 3.011e-020 -19.410 -19.521 -0.112 (0) + FeSO4+ 1.403e-025 1.315e-025 -24.853 -24.881 -0.028 (0) + Fe+3 5.464e-026 3.185e-026 -25.262 -25.497 -0.234 (0) + Fe(SO4)2- 1.157e-027 1.084e-027 -26.937 -26.965 -0.028 (0) + FeCl+2 5.824e-028 4.503e-028 -27.235 -27.346 -0.112 (0) + FeCl2+ 1.004e-030 9.418e-031 -29.998 -30.026 -0.028 (0) + FeHSO4+2 3.124e-033 2.405e-033 -32.505 -32.619 -0.114 (0) + FeCl3 4.406e-035 4.409e-035 -34.356 -34.356 0.000 (0) + Fe2(OH)2+4 6.943e-038 2.441e-038 -37.158 -37.613 -0.454 (0) + Fe3(OH)4+5 0.000e+000 0.000e+000 -49.419 -50.128 -0.709 (0) +H(0) 2.393e-011 + H2 1.196e-011 1.197e-011 -10.922 -10.922 0.000 28.61 +Na 5.000e-004 + Na+ 4.982e-004 4.670e-004 -3.303 -3.331 -0.028 -1.36 + NaSO4- 9.396e-007 8.815e-007 -6.027 -6.055 -0.028 18.50 + NaHCO3 8.366e-007 8.373e-007 -6.077 -6.077 0.000 19.41 + NaCO3- 1.090e-008 1.023e-008 -7.963 -7.990 -0.028 -0.63 + NaOH 6.916e-020 6.921e-020 -19.160 -19.160 0.000 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -70.537 -70.536 0.000 30.40 +S(-2) 1.060e-009 + HS- 1.004e-009 9.401e-010 -8.998 -9.027 -0.029 20.63 + H2S 5.608e-011 5.613e-011 -10.251 -10.251 0.000 37.16 + S-2 2.150e-014 1.663e-014 -13.668 -13.779 -0.112 (0) + Fe(HS)2 4.999e-018 5.003e-018 -17.301 -17.301 0.000 (0) + Fe(HS)3- 5.467e-025 5.121e-025 -24.262 -24.291 -0.028 (0) +S(6) 5.333e-004 + SO4-2 4.872e-004 3.766e-004 -3.312 -3.424 -0.112 14.12 + CaSO4 4.522e-005 4.526e-005 -4.345 -4.344 0.000 7.50 + NaSO4- 9.396e-007 8.815e-007 -6.027 -6.055 -0.028 18.50 + FeSO4 4.250e-010 4.254e-010 -9.372 -9.371 0.000 (0) + HSO4- 2.669e-010 2.500e-010 -9.574 -9.602 -0.028 40.30 + CaHSO4+ 2.169e-012 2.032e-012 -11.664 -11.692 -0.028 (0) + FeHSO4+ 2.038e-017 1.909e-017 -16.691 -16.719 -0.028 (0) + FeSO4+ 1.403e-025 1.315e-025 -24.853 -24.881 -0.028 (0) + Fe(SO4)2- 1.157e-027 1.084e-027 -26.937 -26.965 -0.028 (0) + FeHSO4+2 3.124e-033 2.405e-033 -32.505 -32.619 -0.114 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite -2.32 -6.59 -4.28 CaSO4 + Aragonite -0.14 -8.48 -8.34 CaCO3 + Calcite 0.00 -8.48 -8.48 CaCO3 + CH4(g) -8.81 -11.66 -2.84 CH4 + CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. + Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 + FeS(ppt) -5.14 -9.06 -3.92 FeS + Goethite -0.00 -1.00 -1.00 FeOOH + Gypsum -2.01 -6.59 -4.58 CaSO4:2H2O + H2(g) -7.82 -10.92 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + H2S(g) -9.20 -17.19 -7.99 H2S + Halite -8.23 -6.66 1.57 NaCl + Hematite 2.01 -2.00 -4.01 Fe2O3 + Mackinawite -4.41 -9.06 -4.65 FeS + Melanterite -9.41 -11.62 -2.21 FeSO4:7H2O + O2(g) -67.64 -70.54 -2.89 O2 + Pyrite 0.00 -18.48 -18.48 FeS2 + Siderite -2.62 -13.51 -10.89 FeCO3 + Sulfur -7.36 -2.48 4.88 S + + +Reaction step 3. + +Using solution 1. PURE WATER +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 5.000e-003 moles of the following reaction have been added: + + Relative + Reactant moles + + NaCl 0.50000 + O2 1.00000 + + Relative + Element moles + Cl 0.50000 + Na 0.50000 + O 2.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 2.393e-003 +Calcite 0.00 -8.48 -8.48 1.000e+001 9.997e+000 -2.939e-003 +Goethite 0.00 -1.00 -1.00 1.000e+001 1.000e+001 1.333e-003 +Gypsum -1.05 -5.63 -4.58 0.000e+000 0 0.000e+000 +Pyrite 0.00 -18.48 -18.48 1.000e+001 9.999e+000 -1.333e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 5.462e-004 5.462e-004 + Ca 2.939e-003 2.939e-003 + Cl 2.500e-003 2.500e-003 + Fe 2.185e-008 2.185e-008 + Na 2.500e-003 2.500e-003 + S 2.667e-003 2.667e-003 + +----------------------------Description of solution---------------------------- + + pH = 7.975 Charge balance + pe = -3.961 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 863 + Density (g/cm3) = 0.99755 + Volume (L) = 1.00319 + Activity of water = 1.000 + Ionic strength = 1.226e-002 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 5.451e-004 + Total CO2 (mol/kg) = 5.462e-004 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -1.215e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 27 + Total H = 1.110111e+002 + Total O = 5.551758e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.073e-006 9.562e-007 -5.969 -6.019 -0.050 -4.02 + H+ 1.167e-008 1.058e-008 -7.933 -7.975 -0.043 0.00 + H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 18.07 +C(-4) 2.066e-013 + CH4 2.066e-013 2.071e-013 -12.685 -12.684 0.001 32.22 +C(4) 5.462e-004 + HCO3- 5.134e-004 4.605e-004 -3.290 -3.337 -0.047 24.71 + CO2 1.093e-005 1.096e-005 -4.961 -4.960 0.001 30.26 + CaHCO3+ 1.061e-005 9.538e-006 -4.974 -5.021 -0.046 9.73 + CaCO3 5.549e-006 5.565e-006 -5.256 -5.255 0.001 -14.60 + CO3-2 3.151e-006 2.040e-006 -5.501 -5.690 -0.189 -4.06 + NaHCO3 2.560e-006 2.567e-006 -5.592 -5.591 0.001 19.41 + NaCO3- 2.255e-008 2.023e-008 -7.647 -7.694 -0.047 -0.56 + FeHCO3+ 5.853e-010 5.229e-010 -9.233 -9.282 -0.049 (0) + FeCO3 5.542e-010 5.558e-010 -9.256 -9.255 0.001 (0) +Ca 2.939e-003 + Ca+2 2.509e-003 1.623e-003 -2.600 -2.790 -0.189 -17.90 + CaSO4 4.139e-004 4.151e-004 -3.383 -3.382 0.001 7.50 + CaHCO3+ 1.061e-005 9.538e-006 -4.974 -5.021 -0.046 9.73 + CaCO3 5.549e-006 5.565e-006 -5.256 -5.255 0.001 -14.60 + CaOH+ 2.849e-008 2.545e-008 -7.545 -7.594 -0.049 (0) + CaHSO4+ 3.232e-011 2.888e-011 -10.491 -10.539 -0.049 (0) +Cl 2.500e-003 + Cl- 2.500e-003 2.230e-003 -2.602 -2.652 -0.050 18.15 + FeCl+ 3.912e-011 3.495e-011 -10.408 -10.457 -0.049 (0) + FeCl+2 1.240e-026 7.986e-027 -25.907 -26.098 -0.191 (0) + FeCl2+ 8.880e-029 7.955e-029 -28.052 -28.099 -0.048 (0) + FeCl3 1.769e-032 1.774e-032 -31.752 -31.751 0.001 (0) +Fe(2) 2.185e-008 + Fe+2 1.740e-008 1.135e-008 -7.759 -7.945 -0.185 -21.89 + FeSO4 2.895e-009 2.903e-009 -8.538 -8.537 0.001 (0) + FeHCO3+ 5.853e-010 5.229e-010 -9.233 -9.282 -0.049 (0) + FeCO3 5.542e-010 5.558e-010 -9.256 -9.255 0.001 (0) + FeOH+ 3.787e-010 3.392e-010 -9.422 -9.470 -0.048 (0) + FeCl+ 3.912e-011 3.495e-011 -10.408 -10.457 -0.049 (0) + Fe(OH)2 2.720e-013 2.727e-013 -12.565 -12.564 0.001 (0) + Fe(OH)3- 1.069e-015 9.573e-016 -14.971 -15.019 -0.048 (0) + FeHSO4+ 2.261e-016 2.020e-016 -15.646 -15.695 -0.049 (0) + Fe(HS)2 2.762e-018 2.770e-018 -17.559 -17.557 0.001 (0) + Fe(HS)3- 1.767e-025 1.578e-025 -24.753 -24.802 -0.049 (0) +Fe(3) 3.263e-014 + Fe(OH)3 2.746e-014 2.754e-014 -13.561 -13.560 0.001 (0) + Fe(OH)4- 2.645e-015 2.372e-015 -14.578 -14.625 -0.047 (0) + Fe(OH)2+ 2.523e-015 2.263e-015 -14.598 -14.645 -0.047 (0) + FeOH+2 1.123e-019 7.234e-020 -18.950 -19.141 -0.191 (0) + FeSO4+ 2.087e-024 1.870e-024 -23.680 -23.728 -0.048 (0) + Fe+3 2.864e-025 1.186e-025 -24.543 -24.926 -0.383 (0) + Fe(SO4)2- 6.582e-026 5.881e-026 -25.182 -25.231 -0.049 (0) + FeCl+2 1.240e-026 7.986e-027 -25.907 -26.098 -0.191 (0) + FeCl2+ 8.880e-029 7.955e-029 -28.052 -28.099 -0.048 (0) + FeHSO4+2 8.318e-032 5.299e-032 -31.080 -31.276 -0.196 (0) + FeCl3 1.769e-032 1.774e-032 -31.752 -31.751 0.001 (0) + Fe2(OH)2+4 8.552e-037 1.408e-037 -36.068 -36.851 -0.783 (0) + Fe3(OH)4+5 0.000e+000 0.000e+000 -47.953 -49.177 -1.224 (0) +H(0) 1.322e-011 + H2 6.611e-012 6.630e-012 -11.180 -11.178 0.001 28.61 +Na 2.500e-003 + Na+ 2.480e-003 2.219e-003 -2.606 -2.654 -0.048 -1.30 + NaSO4- 1.783e-005 1.599e-005 -4.749 -4.796 -0.047 18.64 + NaHCO3 2.560e-006 2.567e-006 -5.592 -5.591 0.001 19.41 + NaCO3- 2.255e-008 2.023e-008 -7.647 -7.694 -0.047 -0.56 + NaOH 2.116e-019 2.122e-019 -18.674 -18.673 0.001 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -70.024 -70.023 0.001 30.40 +S(-2) 6.354e-010 + HS- 5.871e-010 5.232e-010 -9.231 -9.281 -0.050 20.68 + H2S 4.828e-011 4.841e-011 -10.316 -10.315 0.001 37.16 + S-2 9.271e-015 5.971e-015 -14.033 -14.224 -0.191 (0) + Fe(HS)2 2.762e-018 2.770e-018 -17.559 -17.557 0.001 (0) + Fe(HS)3- 1.767e-025 1.578e-025 -24.753 -24.802 -0.049 (0) +S(6) 2.667e-003 + SO4-2 2.235e-003 1.438e-003 -2.651 -2.842 -0.192 14.31 + CaSO4 4.139e-004 4.151e-004 -3.383 -3.382 0.001 7.50 + NaSO4- 1.783e-005 1.599e-005 -4.749 -4.796 -0.047 18.64 + FeSO4 2.895e-009 2.903e-009 -8.538 -8.537 0.001 (0) + HSO4- 1.656e-009 1.479e-009 -8.781 -8.830 -0.049 40.35 + CaHSO4+ 3.232e-011 2.888e-011 -10.491 -10.539 -0.049 (0) + FeHSO4+ 2.261e-016 2.020e-016 -15.646 -15.695 -0.049 (0) + FeSO4+ 2.087e-024 1.870e-024 -23.680 -23.728 -0.048 (0) + Fe(SO4)2- 6.582e-026 5.881e-026 -25.182 -25.231 -0.049 (0) + FeHSO4+2 8.318e-032 5.299e-032 -31.080 -31.276 -0.196 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite -1.35 -5.63 -4.28 CaSO4 + Aragonite -0.14 -8.48 -8.34 CaCO3 + Calcite 0.00 -8.48 -8.48 CaCO3 + CH4(g) -9.84 -12.68 -2.84 CH4 + CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. + Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 + FeS(ppt) -5.34 -9.25 -3.92 FeS + Goethite 0.00 -1.00 -1.00 FeOOH + Gypsum -1.05 -5.63 -4.58 CaSO4:2H2O + H2(g) -8.08 -11.18 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + H2S(g) -9.26 -17.26 -7.99 H2S + Halite -6.88 -5.31 1.57 NaCl + Hematite 2.01 -2.00 -4.01 Fe2O3 + Mackinawite -4.60 -9.25 -4.65 FeS + Melanterite -8.58 -10.79 -2.21 FeSO4:7H2O + O2(g) -67.13 -70.02 -2.89 O2 + Pyrite 0.00 -18.48 -18.48 FeS2 + Siderite -2.75 -13.64 -10.89 FeCO3 + Sulfur -7.17 -2.29 4.88 S + + +Reaction step 4. + +Using solution 1. PURE WATER +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 1.000e-002 moles of the following reaction have been added: + + Relative + Reactant moles + + NaCl 0.50000 + O2 1.00000 + + Relative + Element moles + Cl 0.50000 + Na 0.50000 + O 2.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.001e+001 5.103e-003 +Calcite 0.00 -8.48 -8.48 1.000e+001 9.994e+000 -5.561e-003 +Goethite 0.00 -1.00 -1.00 1.000e+001 1.000e+001 2.667e-003 +Gypsum -0.64 -5.22 -4.58 0.000e+000 0 0.000e+000 +Pyrite 0.00 -18.48 -18.48 1.000e+001 9.997e+000 -2.667e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 4.580e-004 4.580e-004 + Ca 5.561e-003 5.561e-003 + Cl 5.000e-003 5.000e-003 + Fe 3.546e-008 3.546e-008 + Na 5.000e-003 5.000e-003 + S 5.333e-003 5.333e-003 + +----------------------------Description of solution---------------------------- + + pH = 7.877 Charge balance + pe = -3.807 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 1546 + Density (g/cm3) = 0.99801 + Volume (L) = 1.00339 + Activity of water = 1.000 + Ionic strength = 2.255e-002 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 4.558e-004 + Total CO2 (mol/kg) = 4.580e-004 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -1.217e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 27 + Total H = 1.110098e+002 + Total O = 5.552736e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 8.853e-007 7.617e-007 -6.053 -6.118 -0.065 -3.97 + H+ 1.501e-008 1.328e-008 -7.824 -7.877 -0.053 0.00 + H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.07 +C(-4) 7.412e-014 + CH4 7.412e-014 7.451e-014 -13.130 -13.128 0.002 32.22 +C(4) 4.580e-004 + HCO3- 4.217e-004 3.668e-004 -3.375 -3.436 -0.060 24.78 + CaHCO3+ 1.372e-005 1.197e-005 -4.863 -4.922 -0.059 9.76 + CO2 1.090e-005 1.096e-005 -4.962 -4.960 0.002 30.26 + CaCO3 5.536e-006 5.565e-006 -5.257 -5.255 0.002 -14.60 + NaHCO3 3.925e-006 3.945e-006 -5.406 -5.404 0.002 19.41 + CO3-2 2.261e-006 1.295e-006 -5.646 -5.888 -0.242 -3.89 + NaCO3- 2.847e-008 2.477e-008 -7.546 -7.606 -0.060 -0.49 + FeHCO3+ 6.680e-010 5.776e-010 -9.175 -9.238 -0.063 (0) + FeCO3 4.866e-010 4.892e-010 -9.313 -9.311 0.002 (0) +Ca 5.561e-003 + Ca+2 4.466e-003 2.558e-003 -2.350 -2.592 -0.242 -17.79 + CaSO4 1.077e-003 1.082e-003 -2.968 -2.966 0.002 7.50 + CaHCO3+ 1.372e-005 1.197e-005 -4.863 -4.922 -0.059 9.76 + CaCO3 5.536e-006 5.565e-006 -5.257 -5.255 0.002 -14.60 + CaOH+ 3.694e-008 3.194e-008 -7.432 -7.496 -0.063 (0) + CaHSO4+ 1.093e-010 9.449e-011 -9.961 -10.025 -0.063 (0) +Cl 5.000e-003 + Cl- 5.000e-003 4.309e-003 -2.301 -2.366 -0.065 18.19 + FeCl+ 1.083e-010 9.366e-011 -9.965 -10.028 -0.063 (0) + FeCl+2 5.375e-026 3.052e-026 -25.270 -25.515 -0.246 (0) + FeCl2+ 6.768e-028 5.876e-028 -27.170 -27.231 -0.061 (0) + FeCl3 2.519e-031 2.532e-031 -30.599 -30.597 0.002 (0) +Fe(2) 3.546e-008 + Fe+2 2.713e-008 1.575e-008 -7.566 -7.803 -0.236 -21.79 + FeSO4 6.627e-009 6.662e-009 -8.179 -8.176 0.002 (0) + FeHCO3+ 6.680e-010 5.776e-010 -9.175 -9.238 -0.063 (0) + FeCO3 4.866e-010 4.892e-010 -9.313 -9.311 0.002 (0) + FeOH+ 4.316e-010 3.747e-010 -9.365 -9.426 -0.061 (0) + FeCl+ 1.083e-010 9.366e-011 -9.965 -10.028 -0.063 (0) + Fe(OH)2 2.388e-013 2.400e-013 -12.622 -12.620 0.002 (0) + Fe(OH)3- 7.730e-016 6.711e-016 -15.112 -15.173 -0.061 (0) + FeHSO4+ 6.727e-016 5.816e-016 -15.172 -15.235 -0.063 (0) + Fe(HS)2 2.134e-018 2.145e-018 -17.671 -17.669 0.002 (0) + Fe(HS)3- 1.056e-025 9.133e-026 -24.976 -25.039 -0.063 (0) +Fe(3) 3.283e-014 + Fe(OH)3 2.739e-014 2.753e-014 -13.562 -13.560 0.002 (0) + Fe(OH)2+ 3.264e-015 2.840e-015 -14.486 -14.547 -0.060 (0) + Fe(OH)4- 2.172e-015 1.890e-015 -14.663 -14.724 -0.060 (0) + FeOH+2 2.007e-019 1.140e-019 -18.697 -18.943 -0.246 (0) + FeSO4+ 7.048e-024 6.119e-024 -23.152 -23.213 -0.061 (0) + Fe+3 7.040e-025 2.345e-025 -24.152 -24.630 -0.477 (0) + Fe(SO4)2- 3.683e-025 3.185e-025 -24.434 -24.497 -0.063 (0) + FeCl+2 5.375e-026 3.052e-026 -25.270 -25.515 -0.246 (0) + FeCl2+ 6.768e-028 5.876e-028 -27.170 -27.231 -0.061 (0) + FeHSO4+2 3.893e-031 2.176e-031 -30.410 -30.662 -0.253 (0) + FeCl3 2.519e-031 2.532e-031 -30.599 -30.597 0.002 (0) + Fe2(OH)2+4 3.579e-036 3.496e-037 -35.446 -36.456 -1.010 (0) + Fe3(OH)4+5 0.000e+000 0.000e+000 -47.105 -48.683 -1.578 (0) +H(0) 1.021e-011 + H2 5.107e-012 5.134e-012 -11.292 -11.290 0.002 28.61 +Na 5.000e-003 + Na+ 4.938e-003 4.282e-003 -2.306 -2.368 -0.062 -1.26 + NaSO4- 5.868e-005 5.105e-005 -4.231 -4.292 -0.060 18.77 + NaHCO3 3.925e-006 3.945e-006 -5.406 -5.404 0.002 19.41 + NaCO3- 2.847e-008 2.477e-008 -7.546 -7.606 -0.060 -0.49 + NaOH 3.244e-019 3.261e-019 -18.489 -18.487 0.002 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -69.803 -69.801 0.002 30.40 +S(-2) 4.996e-010 + HS- 4.544e-010 3.910e-010 -9.343 -9.408 -0.065 20.71 + H2S 4.517e-011 4.541e-011 -10.345 -10.343 0.002 37.16 + S-2 6.260e-015 3.555e-015 -14.203 -14.449 -0.246 (0) + Fe(HS)2 2.134e-018 2.145e-018 -17.671 -17.669 0.002 (0) + Fe(HS)3- 1.056e-025 9.133e-026 -24.976 -25.039 -0.063 (0) +S(6) 5.333e-003 + SO4-2 4.198e-003 2.379e-003 -2.377 -2.624 -0.247 14.46 + CaSO4 1.077e-003 1.082e-003 -2.968 -2.966 0.002 7.50 + NaSO4- 5.868e-005 5.105e-005 -4.231 -4.292 -0.060 18.77 + FeSO4 6.627e-009 6.662e-009 -8.179 -8.176 0.002 (0) + HSO4- 3.553e-009 3.073e-009 -8.449 -8.512 -0.063 40.39 + CaHSO4+ 1.093e-010 9.449e-011 -9.961 -10.025 -0.063 (0) + FeHSO4+ 6.727e-016 5.816e-016 -15.172 -15.235 -0.063 (0) + FeSO4+ 7.048e-024 6.119e-024 -23.152 -23.213 -0.061 (0) + Fe(SO4)2- 3.683e-025 3.185e-025 -24.434 -24.497 -0.063 (0) + FeHSO4+2 3.893e-031 2.176e-031 -30.410 -30.662 -0.253 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite -0.94 -5.22 -4.28 CaSO4 + Aragonite -0.14 -8.48 -8.34 CaCO3 + Calcite 0.00 -8.48 -8.48 CaCO3 + CH4(g) -10.28 -13.13 -2.84 CH4 + CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. + Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 + FeS(ppt) -5.42 -9.33 -3.92 FeS + Goethite 0.00 -1.00 -1.00 FeOOH + Gypsum -0.64 -5.22 -4.58 CaSO4:2H2O + H2(g) -8.19 -11.29 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + H2S(g) -9.29 -17.28 -7.99 H2S + Halite -6.30 -4.73 1.57 NaCl + Hematite 2.01 -2.00 -4.01 Fe2O3 + Mackinawite -4.69 -9.33 -4.65 FeS + Melanterite -8.22 -10.43 -2.21 FeSO4:7H2O + O2(g) -66.91 -69.80 -2.89 O2 + Pyrite 0.00 -18.48 -18.48 FeS2 + Siderite -2.80 -13.69 -10.89 FeCO3 + Sulfur -7.09 -2.20 4.88 S + + +Reaction step 5. + +Using solution 1. PURE WATER +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 3.000e-002 moles of the following reaction have been added: + + Relative + Reactant moles + + NaCl 0.50000 + O2 1.00000 + + Relative + Element moles + Cl 0.50000 + Na 0.50000 + O 2.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.002e+001 1.582e-002 +Calcite 0.00 -8.48 -8.48 1.000e+001 9.984e+000 -1.618e-002 +Goethite 0.00 -1.00 -1.00 1.000e+001 1.001e+001 8.000e-003 +Gypsum -0.01 -4.59 -4.58 0.000e+000 0 0.000e+000 +Pyrite -0.00 -18.48 -18.48 1.000e+001 9.992e+000 -8.000e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 3.596e-004 3.595e-004 + Ca 1.618e-002 1.618e-002 + Cl 1.500e-002 1.500e-002 + Fe 8.321e-008 8.320e-008 + Na 1.500e-002 1.500e-002 + S 1.600e-002 1.600e-002 + +----------------------------Description of solution---------------------------- + + pH = 7.721 Charge balance + pe = -3.568 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 3928 + Density (g/cm3) = 0.99985 + Volume (L) = 1.00420 + Activity of water = 0.999 + Ionic strength = 6.087e-002 + Mass of water (kg) = 9.999e-001 + Total alkalinity (eq/kg) = 3.564e-004 + Total CO2 (mol/kg) = 3.596e-004 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -1.206e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 27 + Total H = 1.110044e+002 + Total O = 5.556711e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 6.668e-007 5.320e-007 -6.176 -6.274 -0.098 -3.84 + H+ 2.247e-008 1.901e-008 -7.648 -7.721 -0.073 0.00 + H2O 5.551e+001 9.990e-001 1.744 -0.000 0.000 18.07 +C(-4) 1.590e-014 + CH4 1.590e-014 1.613e-014 -13.798 -13.792 0.006 32.22 +C(4) 3.596e-004 + HCO3- 3.134e-004 2.562e-004 -3.504 -3.591 -0.088 25.02 + CaHCO3+ 2.081e-005 1.713e-005 -4.682 -4.766 -0.085 9.81 + CO2 1.081e-005 1.096e-005 -4.966 -4.960 0.006 30.26 + NaHCO3 7.559e-006 7.665e-006 -5.122 -5.115 0.006 19.41 + CaCO3 5.487e-006 5.565e-006 -5.261 -5.255 0.006 -14.60 + CO3-2 1.416e-006 6.323e-007 -5.849 -6.199 -0.350 -3.47 + NaCO3- 4.115e-008 3.364e-008 -7.386 -7.473 -0.088 -0.31 + FeHCO3+ 8.432e-010 6.828e-010 -9.074 -9.166 -0.092 (0) + FeCO3 3.986e-010 4.042e-010 -9.399 -9.393 0.006 (0) +Ca 1.618e-002 + Ca+2 1.168e-002 5.239e-003 -1.933 -2.281 -0.348 -17.57 + CaSO4 4.474e-003 4.537e-003 -2.349 -2.343 0.006 7.50 + CaHCO3+ 2.081e-005 1.713e-005 -4.682 -4.766 -0.085 9.81 + CaCO3 5.487e-006 5.565e-006 -5.261 -5.255 0.006 -14.60 + CaOH+ 5.644e-008 4.571e-008 -7.248 -7.340 -0.092 (0) + CaHSO4+ 6.999e-010 5.668e-010 -9.155 -9.247 -0.092 (0) +Cl 1.500e-002 + Cl- 1.500e-002 1.202e-002 -1.824 -1.920 -0.096 18.27 + FeCl+ 5.461e-010 4.422e-010 -9.263 -9.354 -0.092 (0) + FeCl+2 5.696e-025 2.497e-025 -24.244 -24.603 -0.358 (0) + FeCl2+ 1.648e-026 1.341e-026 -25.783 -25.873 -0.090 (0) + FeCl3 1.589e-029 1.612e-029 -28.799 -28.793 0.006 (0) +Fe(2) 8.321e-008 + Fe+2 5.812e-008 2.665e-008 -7.236 -7.574 -0.339 -21.57 + FeSO4 2.276e-008 2.308e-008 -7.643 -7.637 0.006 (0) + FeHCO3+ 8.432e-010 6.828e-010 -9.074 -9.166 -0.092 (0) + FeCl+ 5.461e-010 4.422e-010 -9.263 -9.354 -0.092 (0) + FeOH+ 5.444e-010 4.430e-010 -9.264 -9.354 -0.090 (0) + FeCO3 3.986e-010 4.042e-010 -9.399 -9.393 0.006 (0) + Fe(OH)2 1.954e-013 1.982e-013 -12.709 -12.703 0.006 (0) + FeHSO4+ 3.560e-015 2.883e-015 -14.449 -14.540 -0.092 (0) + Fe(OH)3- 4.757e-016 3.871e-016 -15.323 -15.412 -0.090 (0) + Fe(HS)2 1.442e-018 1.463e-018 -17.841 -17.835 0.006 (0) + Fe(HS)3- 4.881e-026 3.953e-026 -25.311 -25.403 -0.092 (0) +Fe(3) 3.372e-014 + Fe(OH)3 2.713e-014 2.752e-014 -13.567 -13.560 0.006 (0) + Fe(OH)2+ 4.971e-015 4.063e-015 -14.304 -14.391 -0.088 (0) + Fe(OH)4- 1.614e-015 1.319e-015 -14.792 -14.880 -0.088 (0) + FeOH+2 5.326e-019 2.334e-019 -18.274 -18.632 -0.358 (0) + FeSO4+ 4.514e-023 3.673e-023 -22.345 -22.435 -0.090 (0) + Fe(SO4)2- 4.832e-024 3.913e-024 -23.316 -23.408 -0.092 (0) + Fe+3 3.107e-024 6.878e-025 -23.508 -24.163 -0.655 (0) + FeCl+2 5.696e-025 2.497e-025 -24.244 -24.603 -0.358 (0) + FeCl2+ 1.648e-026 1.341e-026 -25.783 -25.873 -0.090 (0) + FeCl3 1.589e-029 1.612e-029 -28.799 -28.793 0.006 (0) + FeHSO4+2 4.346e-030 1.869e-030 -29.362 -29.728 -0.366 (0) + Fe2(OH)2+4 4.288e-035 1.467e-036 -34.368 -35.834 -1.466 (0) + Fe3(OH)4+5 0.000e+000 0.000e+000 -45.614 -47.905 -2.290 (0) +H(0) 6.904e-012 + H2 3.452e-012 3.501e-012 -11.462 -11.456 0.006 28.61 +Na 1.500e-002 + Na+ 1.464e-002 1.191e-002 -1.835 -1.924 -0.090 -1.16 + NaSO4- 3.556e-004 2.907e-004 -3.449 -3.537 -0.088 19.16 + NaHCO3 7.559e-006 7.665e-006 -5.122 -5.115 0.006 19.41 + NaCO3- 4.115e-008 3.364e-008 -7.386 -7.473 -0.088 -0.31 + NaOH 6.248e-019 6.337e-019 -18.204 -18.198 0.006 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -69.475 -69.469 0.006 30.40 +S(-2) 3.517e-010 + HS- 3.110e-010 2.482e-010 -9.507 -9.605 -0.098 20.81 + H2S 4.066e-011 4.124e-011 -10.391 -10.385 0.006 37.16 + S-2 3.598e-015 1.577e-015 -14.444 -14.802 -0.358 (0) + Fe(HS)2 1.442e-018 1.463e-018 -17.841 -17.835 0.006 (0) + Fe(HS)3- 4.881e-026 3.953e-026 -25.311 -25.403 -0.092 (0) +S(6) 1.600e-002 + SO4-2 1.117e-002 4.870e-003 -1.952 -2.312 -0.361 14.82 + CaSO4 4.474e-003 4.537e-003 -2.349 -2.343 0.006 7.50 + NaSO4- 3.556e-004 2.907e-004 -3.449 -3.537 -0.088 19.16 + FeSO4 2.276e-008 2.308e-008 -7.643 -7.637 0.006 (0) + HSO4- 1.111e-008 8.998e-009 -7.954 -8.046 -0.092 40.47 + CaHSO4+ 6.999e-010 5.668e-010 -9.155 -9.247 -0.092 (0) + FeHSO4+ 3.560e-015 2.883e-015 -14.449 -14.540 -0.092 (0) + FeSO4+ 4.514e-023 3.673e-023 -22.345 -22.435 -0.090 (0) + Fe(SO4)2- 4.832e-024 3.913e-024 -23.316 -23.408 -0.092 (0) + FeHSO4+2 4.346e-030 1.869e-030 -29.362 -29.728 -0.366 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite -0.32 -4.59 -4.28 CaSO4 + Aragonite -0.14 -8.48 -8.34 CaCO3 + Calcite 0.00 -8.48 -8.48 CaCO3 + CH4(g) -10.95 -13.79 -2.84 CH4 + CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. + Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 + FeS(ppt) -5.54 -9.46 -3.92 FeS + Goethite 0.00 -1.00 -1.00 FeOOH + Gypsum -0.01 -4.59 -4.58 CaSO4:2H2O + H2(g) -8.35 -11.46 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + H2S(g) -9.33 -17.33 -7.99 H2S + Halite -5.41 -3.84 1.57 NaCl + Hematite 2.01 -2.00 -4.01 Fe2O3 + Mackinawite -4.81 -9.46 -4.65 FeS + Melanterite -7.68 -9.89 -2.21 FeSO4:7H2O + O2(g) -66.58 -69.47 -2.89 O2 + Pyrite -0.00 -18.48 -18.48 FeS2 + Siderite -2.88 -13.77 -10.89 FeCO3 + Sulfur -6.96 -2.08 4.88 S + + +Reaction step 6. + +Using solution 1. PURE WATER +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 5.000e-002 moles of the following reaction have been added: + + Relative + Reactant moles + + NaCl 0.50000 + O2 1.00000 + + Relative + Element moles + Cl 0.50000 + Na 0.50000 + O 2.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.003e+001 2.648e-002 +Calcite -0.00 -8.48 -8.48 1.000e+001 9.973e+000 -2.685e-002 +Goethite -0.00 -1.00 -1.00 1.000e+001 1.001e+001 1.333e-002 +Gypsum 0.00 -4.58 -4.58 0.000e+000 9.552e-003 9.552e-003 +Pyrite 0.00 -18.48 -18.48 1.000e+001 9.987e+000 -1.333e-002 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 3.650e-004 3.648e-004 + Ca 1.730e-002 1.730e-002 + Cl 2.501e-002 2.500e-002 + Fe 8.880e-008 8.876e-008 + Na 2.501e-002 2.500e-002 + S 1.712e-002 1.711e-002 + +----------------------------Description of solution---------------------------- + + pH = 7.715 Charge balance + pe = -3.561 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 5121 + Density (g/cm3) = 1.00041 + Volume (L) = 1.00405 + Activity of water = 0.999 + Ionic strength = 7.438e-002 + Mass of water (kg) = 9.995e-001 + Total alkalinity (eq/kg) = 3.619e-004 + Total CO2 (mol/kg) = 3.650e-004 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -1.203e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 29 + Total H = 1.109609e+002 + Total O = 5.554981e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 6.697e-007 5.248e-007 -6.174 -6.280 -0.106 -3.80 + H+ 2.300e-008 1.926e-008 -7.638 -7.715 -0.077 0.00 + H2O 5.551e+001 9.986e-001 1.744 -0.001 0.000 18.07 +C(-4) 1.532e-014 + CH4 1.532e-014 1.559e-014 -13.815 -13.807 0.007 32.22 +C(4) 3.650e-004 + HCO3- 3.136e-004 2.528e-004 -3.504 -3.597 -0.094 25.09 + CaHCO3+ 2.138e-005 1.736e-005 -4.670 -4.761 -0.090 9.82 + NaHCO3 1.222e-005 1.243e-005 -4.913 -4.906 0.007 19.41 + CO2 1.077e-005 1.096e-005 -4.968 -4.960 0.007 30.26 + CaCO3 5.470e-006 5.565e-006 -5.262 -5.255 0.007 -14.60 + CO3-2 1.459e-006 6.154e-007 -5.836 -6.211 -0.375 -3.35 + NaCO3- 6.678e-008 5.381e-008 -7.175 -7.269 -0.094 -0.25 + FeHCO3+ 8.635e-010 6.892e-010 -9.064 -9.162 -0.098 (0) + FeCO3 3.958e-010 4.026e-010 -9.403 -9.395 0.007 (0) +Ca 1.730e-002 + Ca+2 1.268e-002 5.383e-003 -1.897 -2.269 -0.372 -17.52 + CaSO4 4.601e-003 4.680e-003 -2.337 -2.330 0.007 7.50 + CaHCO3+ 2.138e-005 1.736e-005 -4.670 -4.761 -0.090 9.82 + CaCO3 5.470e-006 5.565e-006 -5.262 -5.255 0.007 -14.60 + CaOH+ 5.803e-008 4.632e-008 -7.236 -7.334 -0.098 (0) + CaHSO4+ 7.423e-010 5.925e-010 -9.129 -9.227 -0.098 (0) +Cl 2.501e-002 + Cl- 2.501e-002 1.970e-002 -1.602 -1.706 -0.104 18.30 + FeCl+ 9.290e-010 7.415e-010 -9.032 -9.130 -0.098 (0) + FeCl+2 1.032e-024 4.262e-025 -23.986 -24.370 -0.384 (0) + FeCl2+ 4.678e-026 3.750e-026 -25.330 -25.426 -0.096 (0) + FeCl3 7.262e-029 7.387e-029 -28.139 -28.132 0.007 (0) +Fe(2) 8.880e-008 + Fe+2 6.274e-008 2.727e-008 -7.202 -7.564 -0.362 -21.52 + FeSO4 2.331e-008 2.371e-008 -7.632 -7.625 0.007 (0) + FeCl+ 9.290e-010 7.415e-010 -9.032 -9.130 -0.098 (0) + FeHCO3+ 8.635e-010 6.892e-010 -9.064 -9.162 -0.098 (0) + FeOH+ 5.578e-010 4.471e-010 -9.253 -9.350 -0.096 (0) + FeCO3 3.958e-010 4.026e-010 -9.403 -9.395 0.007 (0) + Fe(OH)2 1.940e-013 1.973e-013 -12.712 -12.705 0.007 (0) + FeHSO4+ 3.761e-015 3.002e-015 -14.425 -14.523 -0.098 (0) + Fe(OH)3- 4.743e-016 3.801e-016 -15.324 -15.420 -0.096 (0) + Fe(HS)2 1.425e-018 1.450e-018 -17.846 -17.839 0.007 (0) + Fe(HS)3- 4.832e-026 3.857e-026 -25.316 -25.414 -0.098 (0) +Fe(3) 3.376e-014 + Fe(OH)3 2.704e-014 2.751e-014 -13.568 -13.561 0.007 (0) + Fe(OH)2+ 5.110e-015 4.118e-015 -14.292 -14.385 -0.094 (0) + Fe(OH)4- 1.614e-015 1.301e-015 -14.792 -14.886 -0.094 (0) + FeOH+2 5.810e-019 2.398e-019 -18.236 -18.620 -0.384 (0) + FeSO4+ 4.792e-023 3.841e-023 -22.320 -22.416 -0.096 (0) + Fe(SO4)2- 5.148e-024 4.109e-024 -23.288 -23.386 -0.098 (0) + Fe+3 3.534e-024 7.164e-025 -23.452 -24.145 -0.693 (0) + FeCl+2 1.032e-024 4.262e-025 -23.986 -24.370 -0.384 (0) + FeCl2+ 4.678e-026 3.750e-026 -25.330 -25.426 -0.096 (0) + FeCl3 7.262e-029 7.387e-029 -28.139 -28.132 0.007 (0) + FeHSO4+2 4.881e-030 1.981e-030 -29.312 -29.703 -0.392 (0) + Fe2(OH)2+4 5.706e-035 1.548e-036 -34.244 -35.810 -1.567 (0) + Fe3(OH)4+5 0.000e+000 0.000e+000 -45.428 -47.876 -2.448 (0) +H(0) 6.823e-012 + H2 3.412e-012 3.471e-012 -11.467 -11.460 0.007 28.61 +Na 2.501e-002 + Na+ 2.440e-002 1.957e-002 -1.613 -1.708 -0.096 -1.14 + NaSO4- 5.953e-004 4.797e-004 -3.225 -3.319 -0.094 19.27 + NaHCO3 1.222e-005 1.243e-005 -4.913 -4.906 0.007 19.41 + NaCO3- 6.678e-008 5.381e-008 -7.175 -7.269 -0.094 -0.25 + NaOH 1.010e-018 1.027e-018 -17.996 -17.988 0.007 (0) +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -69.469 -69.462 0.007 30.40 +S(-2) 3.521e-010 + HS- 3.117e-010 2.443e-010 -9.506 -9.612 -0.106 20.83 + H2S 4.043e-011 4.113e-011 -10.393 -10.386 0.007 37.16 + S-2 3.711e-015 1.532e-015 -14.431 -14.815 -0.384 (0) + Fe(HS)2 1.425e-018 1.450e-018 -17.846 -17.839 0.007 (0) + Fe(HS)3- 4.832e-026 3.857e-026 -25.316 -25.414 -0.098 (0) +S(6) 1.712e-002 + SO4-2 1.193e-002 4.890e-003 -1.923 -2.311 -0.387 14.92 + CaSO4 4.601e-003 4.680e-003 -2.337 -2.330 0.007 7.50 + NaSO4- 5.953e-004 4.797e-004 -3.225 -3.319 -0.094 19.27 + FeSO4 2.331e-008 2.371e-008 -7.632 -7.625 0.007 (0) + HSO4- 1.147e-008 9.156e-009 -7.940 -8.038 -0.098 40.50 + CaHSO4+ 7.423e-010 5.925e-010 -9.129 -9.227 -0.098 (0) + FeHSO4+ 3.761e-015 3.002e-015 -14.425 -14.523 -0.098 (0) + FeSO4+ 4.792e-023 3.841e-023 -22.320 -22.416 -0.096 (0) + Fe(SO4)2- 5.148e-024 4.109e-024 -23.288 -23.386 -0.098 (0) + FeHSO4+2 4.881e-030 1.981e-030 -29.312 -29.703 -0.392 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Anhydrite -0.30 -4.58 -4.28 CaSO4 + Aragonite -0.14 -8.48 -8.34 CaCO3 + Calcite -0.00 -8.48 -8.48 CaCO3 + CH4(g) -10.96 -13.81 -2.84 CH4 + CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. + Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 + FeS(ppt) -5.55 -9.46 -3.92 FeS + Goethite -0.00 -1.00 -1.00 FeOOH + Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + H2(g) -8.36 -11.46 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + H2S(g) -9.34 -17.33 -7.99 H2S + Halite -4.98 -3.41 1.57 NaCl + Hematite 2.01 -2.00 -4.01 Fe2O3 + Mackinawite -4.81 -9.46 -4.65 FeS + Melanterite -7.67 -9.88 -2.21 FeSO4:7H2O + O2(g) -66.57 -69.46 -2.89 O2 + Pyrite 0.00 -18.48 -18.48 FeS2 + Siderite -2.89 -13.78 -10.89 FeCO3 + Sulfur -6.96 -2.08 4.88 S + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + +------------------------------- +End of Run after 0.693 Seconds. +------------------------------- + diff --git a/phreeqc3-examples/examples_pc/ex5.sel b/phreeqc3-examples/examples_pc/ex5.sel new file mode 100644 index 00000000..e662eab9 --- /dev/null +++ b/phreeqc3-examples/examples_pc/ex5.sel @@ -0,0 +1,8 @@ + sim state soln dist_x time step pH pe Cl pyrite d_pyrite goethite d_goethite calcite d_calcite CO2(g) d_CO2(g) gypsum d_gypsum si_Gypsum + 1 i_soln 1 -99 -99 -99 7 4 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 -999.9990 + 1 react 1 -99 0 1 8.274 -4.93645 0.0000e+000 1.0000e+001 -3.1345e-008 1.0000e+001 1.0441e-008 9.9995e+000 -4.9642e-004 9.9995e+000 -4.9023e-004 0.0000e+000 0.0000e+000 -6.1259 + 1 react 1 -99 0 2 8.16564 -4.27974 5.0000e-004 9.9997e+000 -2.6667e-004 1.0000e+001 2.6666e-004 9.9991e+000 -9.3011e-004 1.0000e+001 1.3908e-004 0.0000e+000 0.0000e+000 -2.0134 + 1 react 1 -99 0 3 7.97536 -3.96112 2.5000e-003 9.9987e+000 -1.3333e-003 1.0001e+001 1.3333e-003 9.9971e+000 -2.9392e-003 1.0002e+001 2.3930e-003 0.0000e+000 0.0000e+000 -1.0511 + 1 react 1 -99 0 4 7.87669 -3.80692 5.0001e-003 9.9973e+000 -2.6667e-003 1.0003e+001 2.6666e-003 9.9944e+000 -5.5612e-003 1.0005e+001 5.1032e-003 0.0000e+000 0.0000e+000 -0.6351 + 1 react 1 -99 0 5 7.72112 -3.56821 1.5001e-002 9.9920e+000 -8.0000e-003 1.0008e+001 7.9999e-003 9.9838e+000 -1.6178e-002 1.0016e+001 1.5819e-002 0.0000e+000 0.0000e+000 -0.0132 + 1 react 1 -99 0 6 7.71535 -3.56054 2.5012e-002 9.9867e+000 -1.3333e-002 1.0013e+001 1.3333e-002 9.9732e+000 -2.6847e-002 1.0026e+001 2.6483e-002 9.5521e-003 9.5521e-003 0.0000 diff --git a/phreeqc3-examples/examples_pc/ex6.out b/phreeqc3-examples/examples_pc/ex6.out new file mode 100644 index 00000000..49f9b9a5 --- /dev/null +++ b/phreeqc3-examples/examples_pc/ex6.out @@ -0,0 +1,3814 @@ + Input file: ..\examples\ex6 + Output file: ex6.out +Database file: ..\database\phreeqc.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Simulation 6A.--React to phase boundaries. + SOLUTION 1 PURE WATER + pH 7.0 charge + temp 25.0 + PHASES + Gibbsite + Al(OH)3 + 3 H+ = Al+3 + 3 H2O + log_k 8.049 + delta_h -22.792 kcal + Kaolinite + Al2Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 2 Al+3 + log_k 5.708 + delta_h -35.306 kcal + K-mica + KAl3Si3O10(OH)2 + 10 H+ = 3 Al+3 + 3 H4SiO4 + K+ + log_k 12.970 + delta_h -59.377 kcal + K-feldspar + KAlSi3O8 + 4 H2O + 4 H+ = Al+3 + 3 H4SiO4 + K+ + log_k 0.875 + delta_h -12.467 kcal + SELECTED_OUTPUT + file ex6A-B.sel + activities K+ H+ H4SiO4 + si Gibbsite Kaolinite K-mica K-feldspar + equilibrium_phases Gibbsite Kaolinite K-mica K-feldspar + END +----- +TITLE +----- + + Simulation 6A.--React to phase boundaries. + +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. PURE WATER + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Pure water + +----------------------------Description of solution---------------------------- + + pH = 6.997 Charge balance + pe = 4.000 + Specific Conductance (uS/cm, 25 oC) = 0 + Density (g/cm3) = 0.99704 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength = 1.006e-007 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 3.040e-017 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -3.040e-017 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 2 + Total H = 1.110124e+002 + Total O = 5.550622e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.006e-007 1.006e-007 -6.997 -6.997 -0.000 -4.14 + H+ 1.006e-007 1.006e-007 -6.997 -6.997 -0.000 0.00 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 +H(0) 1.433e-025 + H2 7.166e-026 7.166e-026 -25.145 -25.145 0.000 28.61 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -42.090 -42.090 0.000 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + H2(g) -22.04 -25.14 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + O2(g) -39.20 -42.09 -2.89 O2 + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + + TITLE Simulation 6A1.--Find amount of K-feldspar dissolved to + reach gibbsite saturation. + USE solution 1 + EQUILIBRIUM_PHASES 1 + Gibbsite 0.0 KAlSi3O8 10.0 + Kaolinite 0.0 0.0 + K-mica 0.0 0.0 + K-feldspar 0.0 0.0 + USER_GRAPH 1 Simulation 6 + -headings 6A--Intersections + -chart_title "K-Feldspar Reaction Path" + -axis_titles "Log[H4SiO4]" "Log([K+] / [H+])" + -axis_scale x_axis -8.0 0.0 1 1 + -axis_scale y_axis -1.0 8.0 1 1 + 10 PLOT_XY LA("H4SiO4"),(LA("K+")-LA("H+")), color = Red, line_w = 0, symbol = Circle, symbol_size = 10 + END +----- +TITLE +----- + + Simulation 6A1.--Find amount of K-feldspar dissolved to + reach gibbsite saturation. + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. PURE WATER +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Gibbsite -0.00 8.05 8.05 + KAlSi3O8 is reactant 1.000e+001 1.000e+001 -2.658e-008 +K-feldspar -14.69 -13.82 0.88 0.000e+000 0 0.000e+000 +K-mica -10.69 2.28 12.97 0.000e+000 0 0.000e+000 +Kaolinite -3.81 1.90 5.71 0.000e+000 0 0.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 2.658e-008 2.658e-008 + K 2.658e-008 2.658e-008 + Si 7.974e-008 7.974e-008 + +----------------------------Description of solution---------------------------- + + pH = 7.004 Charge balance + pe = 10.368 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 0 + Density (g/cm3) = 0.99704 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength = 1.267e-007 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.063e-007 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -3.065e-017 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 10 + Total H = 1.110124e+002 + Total O = 5.550622e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.021e-007 1.021e-007 -6.991 -6.991 -0.000 -4.14 + H+ 9.919e-008 9.915e-008 -7.004 -7.004 -0.000 0.00 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 +Al 2.658e-008 + Al(OH)4- 2.442e-008 2.441e-008 -7.612 -7.612 -0.000 (0) + Al(OH)3 1.284e-009 1.284e-009 -8.891 -8.891 0.000 (0) + Al(OH)2+ 8.645e-010 8.641e-010 -9.063 -9.063 -0.000 (0) + AlOH+2 1.095e-011 1.093e-011 -10.961 -10.961 -0.001 -27.81 + Al+3 1.095e-013 1.091e-013 -12.960 -12.962 -0.002 -44.55 +H(0) 2.553e-038 + H2 1.276e-038 1.276e-038 -37.894 -37.894 0.000 28.61 +K 2.658e-008 + K+ 2.658e-008 2.657e-008 -7.575 -7.576 -0.000 8.98 +O(0) 5.119e-017 + O2 2.559e-017 2.559e-017 -16.592 -16.592 0.000 30.40 +Si 7.974e-008 + H4SiO4 7.962e-008 7.962e-008 -7.099 -7.099 0.000 52.08 + H3SiO4- 1.184e-010 1.184e-010 -9.926 -9.927 -0.000 27.94 + H2SiO4-2 8.136e-017 8.123e-017 -16.090 -16.090 -0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 + Chalcedony -3.55 -7.10 -3.55 SiO2 + Gibbsite -0.00 8.05 8.05 Al(OH)3 + H2(g) -34.79 -37.89 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar -14.69 -13.82 0.88 KAlSi3O8 + K-mica -10.69 2.28 12.97 KAl3Si3O10(OH)2 + Kaolinite -3.81 1.90 5.71 Al2Si2O5(OH)4 + O2(g) -13.70 -16.59 -2.89 O2 + Quartz -3.12 -7.10 -3.98 SiO2 + SiO2(a) -4.39 -7.10 -2.71 SiO2 + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 3. +------------------------------------ + + TITLE Simulation 6A2.--Find amount of K-feldspar dissolved to + reach kaolinite saturation. + USE solution 1 + EQUILIBRIUM_PHASES 1 + Gibbsite 0.0 0.0 + Kaolinite 0.0 KAlSi3O8 10.0 + K-mica 0.0 0.0 + K-feldspar 0.0 0.0 + END +----- +TITLE +----- + + Simulation 6A2.--Find amount of K-feldspar dissolved to + reach kaolinite saturation. + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. PURE WATER +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Gibbsite 0.00 8.05 8.05 0.000e+000 1.785e-006 1.785e-006 +K-feldspar -5.86 -4.99 0.88 0.000e+000 0 0.000e+000 +K-mica -1.86 11.11 12.97 0.000e+000 0 0.000e+000 +Kaolinite 0.00 5.71 5.71 + KAlSi3O8 is reactant 1.000e+001 1.000e+001 -2.178e-006 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 3.935e-007 3.935e-007 + K 2.178e-006 2.178e-006 + Si 6.535e-006 6.535e-006 + +----------------------------Description of solution---------------------------- + + pH = 8.209 Charge balance + pe = 9.163 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 0 + Density (g/cm3) = 0.99704 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength = 2.185e-006 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 3.359e-006 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -3.044e-017 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 14 + Total H = 1.110124e+002 + Total O = 5.550623e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.640e-006 1.637e-006 -5.785 -5.786 -0.001 -4.14 + H+ 6.193e-009 6.182e-009 -8.208 -8.209 -0.001 0.00 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 +Al 3.935e-007 + Al(OH)4- 3.921e-007 3.915e-007 -6.407 -6.407 -0.001 (0) + Al(OH)3 1.284e-009 1.284e-009 -8.891 -8.891 0.000 (0) + Al(OH)2+ 5.397e-011 5.388e-011 -10.268 -10.269 -0.001 (0) + AlOH+2 4.280e-014 4.250e-014 -13.369 -13.372 -0.003 -27.80 + Al+3 2.687e-017 2.645e-017 -16.571 -16.578 -0.007 -44.54 +H(0) 2.557e-038 + H2 1.279e-038 1.279e-038 -37.893 -37.893 0.000 28.61 +K 2.178e-006 + K+ 2.178e-006 2.175e-006 -5.662 -5.663 -0.001 8.98 +O(0) 5.099e-017 + O2 2.550e-017 2.550e-017 -16.594 -16.594 0.000 30.40 +Si 6.535e-006 + H4SiO4 6.383e-006 6.383e-006 -5.195 -5.195 0.000 52.08 + H3SiO4- 1.525e-007 1.522e-007 -6.817 -6.818 -0.001 27.95 + H2SiO4-2 1.687e-012 1.675e-012 -11.773 -11.776 -0.003 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 + Chalcedony -1.64 -5.20 -3.55 SiO2 + Gibbsite 0.00 8.05 8.05 Al(OH)3 + H2(g) -34.79 -37.89 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar -5.86 -4.99 0.88 KAlSi3O8 + K-mica -1.86 11.11 12.97 KAl3Si3O10(OH)2 + Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4 + O2(g) -13.70 -16.59 -2.89 O2 + Quartz -1.21 -5.20 -3.98 SiO2 + SiO2(a) -2.48 -5.20 -2.71 SiO2 + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 4. +------------------------------------ + + TITLE Simulation 6A3.--Find amount of K-feldspar dissolved to + reach K-mica saturation. + USE solution 1 + EQUILIBRIUM_PHASES 1 + Gibbsite 0.0 0.0 + Kaolinite 0.0 0.0 + K-mica 0.0 KAlSi3O8 10.0 + K-feldspar 0.0 0.0 + END +----- +TITLE +----- + + Simulation 6A3.--Find amount of K-feldspar dissolved to + reach K-mica saturation. + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. PURE WATER +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Gibbsite -0.73 7.32 8.05 0.000e+000 0 0.000e+000 +K-feldspar -2.54 -1.67 0.88 0.000e+000 0 0.000e+000 +K-mica -0.00 12.97 12.97 + KAlSi3O8 is reactant 1.000e+001 1.000e+001 -2.010e-005 +Kaolinite -0.00 5.71 5.71 0.000e+000 9.760e-006 9.760e-006 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 5.799e-007 5.799e-007 + K 2.010e-005 2.010e-005 + Si 4.078e-005 4.078e-005 + +----------------------------Description of solution---------------------------- + + pH = 9.107 Charge balance + pe = 8.265 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 4 + Density (g/cm3) = 0.99705 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength = 2.010e-005 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 2.184e-005 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 1.180e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 13 + Total H = 1.110124e+002 + Total O = 5.550629e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.302e-005 1.295e-005 -4.885 -4.888 -0.002 -4.13 + H+ 7.856e-010 7.815e-010 -9.105 -9.107 -0.002 0.00 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 +Al 5.799e-007 + Al(OH)4- 5.796e-007 5.766e-007 -6.237 -6.239 -0.002 (0) + Al(OH)3 2.391e-010 2.391e-010 -9.621 -9.621 0.000 (0) + Al(OH)2+ 1.275e-012 1.268e-012 -11.895 -11.897 -0.002 (0) + AlOH+2 1.291e-016 1.265e-016 -15.889 -15.898 -0.009 -27.79 + Al+3 1.043e-020 9.949e-021 -19.982 -20.002 -0.020 -44.52 +H(0) 2.557e-038 + H2 1.279e-038 1.279e-038 -37.893 -37.893 0.000 28.61 +K 2.010e-005 + K+ 2.010e-005 2.000e-005 -4.697 -4.699 -0.002 8.98 +O(0) 5.100e-017 + O2 2.550e-017 2.550e-017 -16.593 -16.593 0.000 30.40 +Si 4.078e-005 + H4SiO4 3.428e-005 3.428e-005 -4.465 -4.465 0.000 52.08 + H3SiO4- 6.501e-006 6.468e-006 -5.187 -5.189 -0.002 27.95 + H2SiO4-2 5.748e-010 5.629e-010 -9.240 -9.250 -0.009 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -3.48 7.32 10.80 Al(OH)3 + Chalcedony -0.91 -4.46 -3.55 SiO2 + Gibbsite -0.73 7.32 8.05 Al(OH)3 + H2(g) -34.79 -37.89 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar -2.54 -1.67 0.88 KAlSi3O8 + K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 + Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 + O2(g) -13.70 -16.59 -2.89 O2 + Quartz -0.48 -4.46 -3.98 SiO2 + SiO2(a) -1.75 -4.46 -2.71 SiO2 + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 5. +------------------------------------ + + TITLE Simulation 6A4.--Find amount of K-feldspar dissolved to + reach K-feldspar saturation. + USE solution 1 + EQUILIBRIUM_PHASES 1 + Gibbsite 0.0 0.0 + Kaolinite 0.0 0.0 + K-mica 0.0 0.0 + K-feldspar 0.0 KAlSi3O8 10.0 + END +----- +TITLE +----- + + Simulation 6A4.--Find amount of K-feldspar dissolved to + reach K-feldspar saturation. + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. PURE WATER +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Gibbsite -2.00 6.05 8.05 0.000e+000 0 0.000e+000 +K-feldspar 0.00 0.88 0.88 + KAlSi3O8 is reactant 1.000e+001 1.000e+001 -1.909e-004 +K-mica 0.00 12.97 12.97 0.000e+000 6.362e-005 6.362e-005 +Kaolinite -0.72 4.99 5.71 0.000e+000 0 0.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 5.973e-008 5.973e-008 + K 1.273e-004 1.273e-004 + Si 3.819e-004 3.819e-004 + +----------------------------Description of solution---------------------------- + + pH = 9.388 Charge balance + pe = 7.984 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 14 + Density (g/cm3) = 0.99707 + Volume (L) = 1.00298 + Activity of water = 1.000 + Ionic strength = 1.273e-004 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.275e-004 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 1.290e-016 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 15 + Total H = 1.110123e+002 + Total O = 5.550698e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 2.506e-005 2.474e-005 -4.601 -4.607 -0.006 -4.13 + H+ 4.144e-010 4.092e-010 -9.383 -9.388 -0.006 0.00 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 +Al 5.973e-008 + Al(OH)4- 5.972e-008 5.895e-008 -7.224 -7.230 -0.006 (0) + Al(OH)3 1.280e-011 1.280e-011 -10.893 -10.893 0.000 (0) + Al(OH)2+ 3.600e-014 3.554e-014 -13.444 -13.449 -0.006 (0) + AlOH+2 1.954e-018 1.855e-018 -17.709 -17.732 -0.023 -27.77 + Al+3 8.576e-023 7.641e-023 -22.067 -22.117 -0.050 -44.46 +H(0) 2.557e-038 + H2 1.278e-038 1.278e-038 -37.893 -37.893 0.000 28.61 +K 1.273e-004 + K+ 1.273e-004 1.256e-004 -3.895 -3.901 -0.006 8.99 +O(0) 5.101e-017 + O2 2.551e-017 2.551e-017 -16.593 -16.593 0.000 30.40 +Si 3.819e-004 + H4SiO4 2.797e-004 2.797e-004 -3.553 -3.553 0.000 52.08 + H3SiO4- 1.021e-004 1.008e-004 -3.991 -3.996 -0.006 27.95 + H2SiO4-2 1.765e-008 1.676e-008 -7.753 -7.776 -0.023 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3 + Chalcedony -0.00 -3.55 -3.55 SiO2 + Gibbsite -2.00 6.05 8.05 Al(OH)3 + H2(g) -34.79 -37.89 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar 0.00 0.88 0.88 KAlSi3O8 + K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 + Kaolinite -0.72 4.99 5.71 Al2Si2O5(OH)4 + O2(g) -13.70 -16.59 -2.89 O2 + Quartz 0.43 -3.55 -3.98 SiO2 + SiO2(a) -0.84 -3.55 -2.71 SiO2 + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 6. +------------------------------------ + + TITLE Simulation 6A5.--Find point with kaolinite present, + but no gibbsite. + USE solution 1 + EQUILIBRIUM_PHASES 1 + Gibbsite 0.0 KAlSi3O8 10.0 + Kaolinite 0.0 1.0 + END +----- +TITLE +----- + + Simulation 6A5.--Find point with kaolinite present, + but no gibbsite. + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. PURE WATER +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Gibbsite 0.00 8.05 8.05 + KAlSi3O8 is reactant 1.000e+001 1.000e+001 -3.025e-006 +Kaolinite -0.00 5.71 5.71 1.000e+000 1.000e+000 1.240e-006 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 5.450e-007 5.450e-007 + K 3.025e-006 3.025e-006 + Si 6.594e-006 6.594e-006 + +----------------------------Description of solution---------------------------- + + pH = 8.351 Charge balance + pe = 9.021 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 0 + Density (g/cm3) = 0.99704 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength = 3.029e-006 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 4.660e-006 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.602e-016 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 12 + Total H = 1.110124e+002 + Total O = 5.550623e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 2.274e-006 2.269e-006 -5.643 -5.644 -0.001 -4.14 + H+ 4.469e-009 4.460e-009 -8.350 -8.351 -0.001 0.00 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 +Al 5.450e-007 + Al(OH)4- 5.437e-007 5.426e-007 -6.265 -6.266 -0.001 (0) + Al(OH)3 1.284e-009 1.284e-009 -8.891 -8.891 0.000 (0) + Al(OH)2+ 3.895e-011 3.887e-011 -10.409 -10.410 -0.001 (0) + AlOH+2 2.230e-014 2.212e-014 -13.652 -13.655 -0.004 -27.80 + Al+3 1.012e-017 9.934e-018 -16.995 -17.003 -0.008 -44.54 +H(0) 2.557e-038 + H2 1.279e-038 1.279e-038 -37.893 -37.893 0.000 28.61 +K 3.025e-006 + K+ 3.025e-006 3.018e-006 -5.519 -5.520 -0.001 8.98 +O(0) 5.099e-017 + O2 2.549e-017 2.549e-017 -16.594 -16.594 0.000 30.40 +Si 6.594e-006 + H4SiO4 6.383e-006 6.383e-006 -5.195 -5.195 0.000 52.08 + H3SiO4- 2.114e-007 2.110e-007 -6.675 -6.676 -0.001 27.95 + H2SiO4-2 3.244e-012 3.218e-012 -11.489 -11.492 -0.004 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 + Chalcedony -1.64 -5.20 -3.55 SiO2 + Gibbsite 0.00 8.05 8.05 Al(OH)3 + H2(g) -34.79 -37.89 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar -5.58 -4.71 0.88 KAlSi3O8 + K-mica -1.58 11.39 12.97 KAl3Si3O10(OH)2 + Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 + O2(g) -13.70 -16.59 -2.89 O2 + Quartz -1.21 -5.20 -3.98 SiO2 + SiO2(a) -2.48 -5.20 -2.71 SiO2 + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 7. +------------------------------------ + + TITLE Simulation 6A6.--Find point with K-mica present, + but no kaolinite + USE solution 1 + EQUILIBRIUM_PHASES 1 + Kaolinite 0.0 KAlSi3O8 10.0 + K-mica 0.0 1.0 + END +----- +TITLE +----- + + Simulation 6A6.--Find point with K-mica present, + but no kaolinite + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. PURE WATER +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +K-mica -0.00 12.97 12.97 1.000e+000 1.000e+000 1.083e-005 +Kaolinite -0.00 5.71 5.71 + KAlSi3O8 is reactant 1.000e+001 1.000e+001 -3.281e-005 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 3.235e-007 3.235e-007 + K 2.198e-005 2.198e-005 + Si 6.595e-005 6.595e-005 + +----------------------------Description of solution---------------------------- + + pH = 9.068 Charge balance + pe = -3.259 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 3 + Density (g/cm3) = 0.99705 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength = 2.199e-005 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 2.295e-005 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -6.401e-014 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 12 + Total H = 1.110124e+002 + Total O = 5.550635e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.191e-005 1.184e-005 -4.924 -4.926 -0.002 -4.13 + H+ 8.592e-010 8.545e-010 -9.066 -9.068 -0.002 0.00 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 +Al 3.235e-007 + Al(OH)4- 3.234e-007 3.216e-007 -6.490 -6.493 -0.002 (0) + Al(OH)3 1.458e-010 1.458e-010 -9.836 -9.836 0.000 (0) + Al(OH)2+ 8.504e-013 8.458e-013 -12.070 -12.073 -0.002 (0) + AlOH+2 9.425e-017 9.222e-017 -16.026 -16.035 -0.009 -27.79 + Al+3 8.331e-021 7.933e-021 -20.079 -20.101 -0.021 -44.52 +H(0) 3.401e-015 + H2 1.701e-015 1.701e-015 -14.769 -14.769 0.000 28.61 +K 2.198e-005 + K+ 2.198e-005 2.186e-005 -4.658 -4.660 -0.002 8.98 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -62.841 -62.841 0.000 30.40 +Si 6.595e-005 + H4SiO4 5.620e-005 5.620e-005 -4.250 -4.250 0.000 52.08 + H3SiO4- 9.751e-006 9.697e-006 -5.011 -5.013 -0.002 27.95 + H2SiO4-2 7.890e-010 7.719e-010 -9.103 -9.112 -0.009 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -3.70 7.10 10.80 Al(OH)3 + Chalcedony -0.70 -4.25 -3.55 SiO2 + Gibbsite -0.94 7.10 8.05 Al(OH)3 + H2(g) -11.67 -14.77 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar -2.11 -1.24 0.88 KAlSi3O8 + K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 + Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 + O2(g) -59.95 -62.84 -2.89 O2 + Quartz -0.27 -4.25 -3.98 SiO2 + SiO2(a) -1.54 -4.25 -2.71 SiO2 + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 8. +------------------------------------ + + TITLE Simulation 6B.--Path between phase boundaries. + USE solution 1 + EQUILIBRIUM_PHASES 1 + Kaolinite 0.0 0.0 + Gibbsite 0.0 0.0 + K-mica 0.0 0.0 + K-feldspar 0.0 0.0 + REACTION 1 + K-feldspar 1.0 + 0.04 0.08 0.16 0.32 0.64 1.0 2.0 4.0 + 8.0 16.0 32.0 64.0 100 200 umol + USER_GRAPH + -headings 6B--Increments + 10 PLOT_XY LA("H4SiO4"),(LA("K+")-LA("H+")), color = Blue, line_w = 0, symbol = XCross, symbol_size = 7 + END +----- +TITLE +----- + + Simulation 6B.--Path between phase boundaries. + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. PURE WATER +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 4.000e-008 moles of the following reaction have been added: + + Relative + Reactant moles + + K-feldspar 1.00000 + + Relative + Element moles + Al 1.00000 + K 1.00000 + O 8.00000 + Si 3.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Gibbsite 0.00 8.05 8.05 0.000e+000 1.200e-008 1.200e-008 +K-feldspar -13.96 -13.08 0.88 0.000e+000 0 0.000e+000 +K-mica -9.96 3.01 12.97 0.000e+000 0 0.000e+000 +Kaolinite -3.45 2.25 5.71 0.000e+000 0 0.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 2.800e-008 2.800e-008 + K 4.000e-008 4.000e-008 + Si 1.200e-007 1.200e-007 + +----------------------------Description of solution---------------------------- + + pH = 7.029 Charge balance + pe = -1.250 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 0 + Density (g/cm3) = 0.99704 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength = 1.344e-007 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.240e-007 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -3.040e-017 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 10 + Total H = 1.110124e+002 + Total O = 5.550622e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.083e-007 1.082e-007 -6.965 -6.966 -0.000 -4.14 + H+ 9.354e-008 9.350e-008 -7.029 -7.029 -0.000 0.00 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 +Al 2.800e-008 + Al(OH)4- 2.589e-008 2.588e-008 -7.587 -7.587 -0.000 (0) + Al(OH)3 1.284e-009 1.284e-009 -8.891 -8.891 0.000 (0) + Al(OH)2+ 8.152e-010 8.149e-010 -9.089 -9.089 -0.000 (0) + AlOH+2 9.738e-012 9.722e-012 -11.012 -11.012 -0.001 -27.81 + Al+3 9.187e-014 9.151e-014 -13.037 -13.039 -0.002 -44.55 +H(0) 3.920e-015 + H2 1.960e-015 1.960e-015 -14.708 -14.708 0.000 28.61 +K 4.000e-008 + K+ 4.000e-008 3.998e-008 -7.398 -7.398 -0.000 8.98 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -62.965 -62.965 0.000 30.40 +Si 1.200e-007 + H4SiO4 1.198e-007 1.198e-007 -6.922 -6.922 0.000 52.08 + H3SiO4- 1.890e-010 1.889e-010 -9.723 -9.724 -0.000 27.94 + H2SiO4-2 1.377e-016 1.374e-016 -15.861 -15.862 -0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 + Chalcedony -3.37 -6.92 -3.55 SiO2 + Gibbsite 0.00 8.05 8.05 Al(OH)3 + H2(g) -11.61 -14.71 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar -13.96 -13.08 0.88 KAlSi3O8 + K-mica -9.96 3.01 12.97 KAl3Si3O10(OH)2 + Kaolinite -3.45 2.25 5.71 Al2Si2O5(OH)4 + O2(g) -60.07 -62.96 -2.89 O2 + Quartz -2.94 -6.92 -3.98 SiO2 + SiO2(a) -4.21 -6.92 -2.71 SiO2 + + +Reaction step 2. + +Using solution 1. PURE WATER +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 8.000e-008 moles of the following reaction have been added: + + Relative + Reactant moles + + K-feldspar 1.00000 + + Relative + Element moles + Al 1.00000 + K 1.00000 + O 8.00000 + Si 3.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Gibbsite 0.00 8.05 8.05 0.000e+000 4.731e-008 4.731e-008 +K-feldspar -12.68 -11.81 0.88 0.000e+000 0 0.000e+000 +K-mica -8.68 4.29 12.97 0.000e+000 0 0.000e+000 +Kaolinite -2.85 2.86 5.71 0.000e+000 0 0.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 3.269e-008 3.269e-008 + K 8.000e-008 8.000e-008 + Si 2.400e-007 2.400e-007 + +----------------------------Description of solution---------------------------- + + pH = 7.103 Charge balance + pe = 10.720 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 0 + Density (g/cm3) = 0.99704 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength = 1.596e-007 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.781e-007 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -3.040e-017 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 10 + Total H = 1.110124e+002 + Total O = 5.550622e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.284e-007 1.284e-007 -6.891 -6.892 -0.000 -4.14 + H+ 7.888e-008 7.885e-008 -7.103 -7.103 -0.000 0.00 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 +Al 3.269e-008 + Al(OH)4- 3.071e-008 3.069e-008 -7.513 -7.513 -0.000 (0) + Al(OH)3 1.284e-009 1.284e-009 -8.891 -8.891 0.000 (0) + Al(OH)2+ 6.875e-010 6.872e-010 -9.163 -9.163 -0.000 (0) + AlOH+2 6.926e-012 6.913e-012 -11.160 -11.160 -0.001 -27.81 + Al+3 5.511e-014 5.487e-014 -13.259 -13.261 -0.002 -44.55 +H(0) 3.203e-039 + H2 1.602e-039 1.602e-039 -38.795 -38.795 0.000 28.61 +K 8.000e-008 + K+ 8.000e-008 7.996e-008 -7.097 -7.097 -0.000 8.98 +O(0) 3.251e-015 + O2 1.625e-015 1.625e-015 -14.789 -14.789 0.000 30.40 +Si 2.400e-007 + H4SiO4 2.396e-007 2.396e-007 -6.621 -6.621 0.000 52.08 + H3SiO4- 4.482e-010 4.480e-010 -9.349 -9.349 -0.000 27.94 + H2SiO4-2 3.872e-016 3.865e-016 -15.412 -15.413 -0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 + Chalcedony -3.07 -6.62 -3.55 SiO2 + Gibbsite 0.00 8.05 8.05 Al(OH)3 + H2(g) -35.69 -38.80 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar -12.68 -11.81 0.88 KAlSi3O8 + K-mica -8.68 4.29 12.97 KAl3Si3O10(OH)2 + Kaolinite -2.85 2.86 5.71 Al2Si2O5(OH)4 + O2(g) -11.90 -14.79 -2.89 O2 + Quartz -2.64 -6.62 -3.98 SiO2 + SiO2(a) -3.91 -6.62 -2.71 SiO2 + + +Reaction step 3. + +Using solution 1. PURE WATER +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 1.600e-007 moles of the following reaction have been added: + + Relative + Reactant moles + + K-feldspar 1.00000 + + Relative + Element moles + Al 1.00000 + K 1.00000 + O 8.00000 + Si 3.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Gibbsite -0.00 8.05 8.05 0.000e+000 1.163e-007 1.163e-007 +K-feldspar -11.34 -10.47 0.88 0.000e+000 0 0.000e+000 +K-mica -7.34 5.63 12.97 0.000e+000 0 0.000e+000 +Kaolinite -2.25 3.46 5.71 0.000e+000 0 0.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 4.369e-008 4.369e-008 + K 1.600e-007 1.600e-007 + Si 4.800e-007 4.800e-007 + +----------------------------Description of solution---------------------------- + + pH = 7.238 Charge balance + pe = -1.232 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 0 + Density (g/cm3) = 0.99704 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength = 2.183e-007 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 2.911e-007 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.121e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 9 + Total H = 1.110124e+002 + Total O = 5.550622e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.752e-007 1.751e-007 -6.756 -6.757 -0.000 -4.14 + H+ 5.783e-008 5.780e-008 -7.238 -7.238 -0.000 0.00 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 +Al 4.369e-008 + Al(OH)4- 4.190e-008 4.187e-008 -7.378 -7.378 -0.000 (0) + Al(OH)3 1.284e-009 1.284e-009 -8.891 -8.891 0.000 (0) + Al(OH)2+ 5.040e-010 5.037e-010 -9.298 -9.298 -0.000 (0) + AlOH+2 3.723e-012 3.714e-012 -11.429 -11.430 -0.001 -27.81 + Al+3 2.172e-014 2.161e-014 -13.663 -13.665 -0.002 -44.55 +H(0) 1.378e-015 + H2 6.889e-016 6.889e-016 -15.162 -15.162 0.000 28.61 +K 1.600e-007 + K+ 1.600e-007 1.599e-007 -6.796 -6.796 -0.000 8.98 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -62.056 -62.056 0.000 30.40 +Si 4.800e-007 + H4SiO4 4.788e-007 4.788e-007 -6.320 -6.320 0.000 52.08 + H3SiO4- 1.222e-009 1.221e-009 -8.913 -8.913 -0.000 27.94 + H2SiO4-2 1.441e-015 1.438e-015 -14.841 -14.842 -0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 + Chalcedony -2.77 -6.32 -3.55 SiO2 + Gibbsite -0.00 8.05 8.05 Al(OH)3 + H2(g) -12.06 -15.16 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar -11.34 -10.47 0.88 KAlSi3O8 + K-mica -7.34 5.63 12.97 KAl3Si3O10(OH)2 + Kaolinite -2.25 3.46 5.71 Al2Si2O5(OH)4 + O2(g) -59.16 -62.06 -2.89 O2 + Quartz -2.34 -6.32 -3.98 SiO2 + SiO2(a) -3.61 -6.32 -2.71 SiO2 + + +Reaction step 4. + +Using solution 1. PURE WATER +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 3.200e-007 moles of the following reaction have been added: + + Relative + Reactant moles + + K-feldspar 1.00000 + + Relative + Element moles + Al 1.00000 + K 1.00000 + O 8.00000 + Si 3.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Gibbsite -0.00 8.05 8.05 0.000e+000 2.505e-007 2.505e-007 +K-feldspar -9.93 -9.06 0.88 0.000e+000 0 0.000e+000 +K-mica -5.93 7.04 12.97 0.000e+000 0 0.000e+000 +Kaolinite -1.65 4.06 5.71 0.000e+000 0 0.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 6.953e-008 6.953e-008 + K 3.200e-007 3.200e-007 + Si 9.600e-007 9.600e-007 + +----------------------------Description of solution---------------------------- + + pH = 7.448 Charge balance + pe = -1.590 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 0 + Density (g/cm3) = 0.99704 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength = 3.560e-007 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 5.286e-007 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -3.042e-017 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 10 + Total H = 1.110124e+002 + Total O = 5.550622e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 2.841e-007 2.839e-007 -6.547 -6.547 -0.000 -4.14 + H+ 3.568e-008 3.565e-008 -7.448 -7.448 -0.000 0.00 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 +Al 6.953e-008 + Al(OH)4- 6.793e-008 6.788e-008 -7.168 -7.168 -0.000 (0) + Al(OH)3 1.284e-009 1.284e-009 -8.891 -8.891 0.000 (0) + Al(OH)2+ 3.109e-010 3.107e-010 -9.507 -9.508 -0.000 (0) + AlOH+2 1.417e-012 1.413e-012 -11.849 -11.850 -0.001 -27.81 + Al+3 5.105e-015 5.073e-015 -14.292 -14.295 -0.003 -44.55 +H(0) 2.725e-015 + H2 1.363e-015 1.363e-015 -14.866 -14.866 0.000 28.61 +K 3.200e-007 + K+ 3.200e-007 3.198e-007 -6.495 -6.495 -0.000 8.98 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -62.649 -62.649 0.000 30.40 +Si 9.600e-007 + H4SiO4 9.560e-007 9.560e-007 -6.020 -6.020 0.000 52.08 + H3SiO4- 3.957e-009 3.954e-009 -8.403 -8.403 -0.000 27.94 + H2SiO4-2 7.565e-015 7.544e-015 -14.121 -14.122 -0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 + Chalcedony -2.47 -6.02 -3.55 SiO2 + Gibbsite -0.00 8.05 8.05 Al(OH)3 + H2(g) -11.76 -14.87 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar -9.93 -9.06 0.88 KAlSi3O8 + K-mica -5.93 7.04 12.97 KAl3Si3O10(OH)2 + Kaolinite -1.65 4.06 5.71 Al2Si2O5(OH)4 + O2(g) -59.76 -62.65 -2.89 O2 + Quartz -2.04 -6.02 -3.98 SiO2 + SiO2(a) -3.31 -6.02 -2.71 SiO2 + + +Reaction step 5. + +Using solution 1. PURE WATER +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 6.400e-007 moles of the following reaction have been added: + + Relative + Reactant moles + + K-feldspar 1.00000 + + Relative + Element moles + Al 1.00000 + K 1.00000 + O 8.00000 + Si 3.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Gibbsite 0.00 8.05 8.05 0.000e+000 5.140e-007 5.140e-007 +K-feldspar -8.47 -7.59 0.88 0.000e+000 0 0.000e+000 +K-mica -4.47 8.50 12.97 0.000e+000 0 0.000e+000 +Kaolinite -1.05 4.66 5.71 0.000e+000 0 0.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 1.260e-007 1.260e-007 + K 6.400e-007 6.400e-007 + Si 1.920e-006 1.920e-006 + +----------------------------Description of solution---------------------------- + + pH = 7.711 Charge balance + pe = -2.002 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 0 + Density (g/cm3) = 0.99704 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength = 6.596e-007 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.018e-006 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -1.374e-016 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 10 + Total H = 1.110124e+002 + Total O = 5.550622e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 5.207e-007 5.202e-007 -6.283 -6.284 -0.000 -4.14 + H+ 1.948e-008 1.946e-008 -7.711 -7.711 -0.000 0.00 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 +Al 1.260e-007 + Al(OH)4- 1.245e-007 1.244e-007 -6.905 -6.905 -0.000 (0) + Al(OH)3 1.284e-009 1.284e-009 -8.891 -8.891 0.000 (0) + Al(OH)2+ 1.697e-010 1.696e-010 -9.770 -9.771 -0.000 (0) + AlOH+2 4.226e-013 4.210e-013 -12.374 -12.376 -0.002 -27.81 + Al+3 8.317e-016 8.246e-016 -15.080 -15.084 -0.004 -44.55 +H(0) 5.420e-015 + H2 2.710e-015 2.710e-015 -14.567 -14.567 0.000 28.61 +K 6.400e-007 + K+ 6.400e-007 6.394e-007 -6.194 -6.194 -0.000 8.98 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -63.246 -63.246 0.000 30.40 +Si 1.920e-006 + H4SiO4 1.906e-006 1.906e-006 -5.720 -5.720 0.000 52.08 + H3SiO4- 1.445e-008 1.444e-008 -7.840 -7.840 -0.000 27.94 + H2SiO4-2 5.068e-014 5.048e-014 -13.295 -13.297 -0.002 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 + Chalcedony -2.17 -5.72 -3.55 SiO2 + Gibbsite 0.00 8.05 8.05 Al(OH)3 + H2(g) -11.47 -14.57 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar -8.47 -7.59 0.88 KAlSi3O8 + K-mica -4.47 8.50 12.97 KAl3Si3O10(OH)2 + Kaolinite -1.05 4.66 5.71 Al2Si2O5(OH)4 + O2(g) -60.35 -63.25 -2.89 O2 + Quartz -1.74 -5.72 -3.98 SiO2 + SiO2(a) -3.01 -5.72 -2.71 SiO2 + + +Reaction step 6. + +Using solution 1. PURE WATER +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 1.000e-006 moles of the following reaction have been added: + + Relative + Reactant moles + + K-feldspar 1.00000 + + Relative + Element moles + Al 1.00000 + K 1.00000 + O 8.00000 + Si 3.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Gibbsite 0.00 8.05 8.05 0.000e+000 8.097e-007 8.097e-007 +K-feldspar -7.52 -6.64 0.88 0.000e+000 0 0.000e+000 +K-mica -3.52 9.45 12.97 0.000e+000 0 0.000e+000 +Kaolinite -0.67 5.04 5.71 0.000e+000 0 0.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 1.903e-007 1.903e-007 + K 1.000e-006 1.000e-006 + Si 3.000e-006 3.000e-006 + +----------------------------Description of solution---------------------------- + + pH = 7.892 Charge balance + pe = 9.814 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 0 + Density (g/cm3) = 0.99704 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength = 1.013e-006 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.571e-006 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.791e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 10 + Total H = 1.110124e+002 + Total O = 5.550622e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 7.899e-007 7.890e-007 -6.102 -6.103 -0.001 -4.14 + H+ 1.284e-008 1.283e-008 -7.891 -7.892 -0.001 0.00 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 +Al 1.903e-007 + Al(OH)4- 1.889e-007 1.887e-007 -6.724 -6.724 -0.001 (0) + Al(OH)3 1.284e-009 1.284e-009 -8.891 -8.891 0.000 (0) + Al(OH)2+ 1.119e-010 1.118e-010 -9.951 -9.952 -0.001 (0) + AlOH+2 1.839e-013 1.830e-013 -12.736 -12.738 -0.002 -27.81 + Al+3 2.388e-016 2.363e-016 -15.622 -15.626 -0.005 -44.55 +H(0) 5.499e-039 + H2 2.749e-039 2.749e-039 -38.561 -38.561 0.000 28.61 +K 1.000e-006 + K+ 1.000e-006 9.988e-007 -6.000 -6.001 -0.001 8.98 +O(0) 1.103e-015 + O2 5.515e-016 5.515e-016 -15.258 -15.258 0.000 30.40 +Si 3.000e-006 + H4SiO4 2.966e-006 2.966e-006 -5.528 -5.528 0.000 52.08 + H3SiO4- 3.413e-008 3.409e-008 -7.467 -7.467 -0.001 27.94 + H2SiO4-2 1.816e-013 1.808e-013 -12.741 -12.743 -0.002 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 + Chalcedony -1.98 -5.53 -3.55 SiO2 + Gibbsite 0.00 8.05 8.05 Al(OH)3 + H2(g) -35.46 -38.56 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar -7.52 -6.64 0.88 KAlSi3O8 + K-mica -3.52 9.45 12.97 KAl3Si3O10(OH)2 + Kaolinite -0.67 5.04 5.71 Al2Si2O5(OH)4 + O2(g) -12.37 -15.26 -2.89 O2 + Quartz -1.55 -5.53 -3.98 SiO2 + SiO2(a) -2.82 -5.53 -2.71 SiO2 + + +Reaction step 7. + +Using solution 1. PURE WATER +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 2.000e-006 moles of the following reaction have been added: + + Relative + Reactant moles + + K-feldspar 1.00000 + + Relative + Element moles + Al 1.00000 + K 1.00000 + O 8.00000 + Si 3.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Gibbsite -0.00 8.05 8.05 0.000e+000 1.636e-006 1.636e-006 +K-feldspar -6.05 -5.17 0.88 0.000e+000 0 0.000e+000 +K-mica -2.04 10.93 12.97 0.000e+000 0 0.000e+000 +Kaolinite -0.07 5.64 5.71 0.000e+000 0 0.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 3.636e-007 3.636e-007 + K 2.000e-006 2.000e-006 + Si 6.000e-006 6.000e-006 + +----------------------------Description of solution---------------------------- + + pH = 8.174 Charge balance + pe = 9.607 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 0 + Density (g/cm3) = 0.99704 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength = 2.007e-006 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 3.091e-006 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -1.567e-016 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 11 + Total H = 1.110124e+002 + Total O = 5.550623e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.515e-006 1.512e-006 -5.820 -5.820 -0.001 -4.14 + H+ 6.703e-009 6.692e-009 -8.174 -8.174 -0.001 0.00 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 +Al 3.636e-007 + Al(OH)4- 3.622e-007 3.616e-007 -6.441 -6.442 -0.001 (0) + Al(OH)3 1.284e-009 1.284e-009 -8.891 -8.891 0.000 (0) + Al(OH)2+ 5.842e-011 5.832e-011 -10.233 -10.234 -0.001 (0) + AlOH+2 5.013e-014 4.980e-014 -13.300 -13.303 -0.003 -27.80 + Al+3 3.406e-017 3.355e-017 -16.468 -16.474 -0.006 -44.54 +H(0) 3.875e-039 + H2 1.937e-039 1.937e-039 -38.713 -38.713 0.000 28.61 +K 2.000e-006 + K+ 2.000e-006 1.997e-006 -5.699 -5.700 -0.001 8.98 +O(0) 2.221e-015 + O2 1.111e-015 1.111e-015 -14.954 -14.954 0.000 30.40 +Si 6.000e-006 + H4SiO4 5.870e-006 5.870e-006 -5.231 -5.231 0.000 52.08 + H3SiO4- 1.296e-007 1.293e-007 -6.888 -6.888 -0.001 27.95 + H2SiO4-2 1.323e-012 1.315e-012 -11.878 -11.881 -0.003 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 + Chalcedony -1.68 -5.23 -3.55 SiO2 + Gibbsite -0.00 8.05 8.05 Al(OH)3 + H2(g) -35.61 -38.71 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar -6.05 -5.17 0.88 KAlSi3O8 + K-mica -2.04 10.93 12.97 KAl3Si3O10(OH)2 + Kaolinite -0.07 5.64 5.71 Al2Si2O5(OH)4 + O2(g) -12.06 -14.95 -2.89 O2 + Quartz -1.25 -5.23 -3.98 SiO2 + SiO2(a) -2.52 -5.23 -2.71 SiO2 + + +Reaction step 8. + +Using solution 1. PURE WATER +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 4.000e-006 moles of the following reaction have been added: + + Relative + Reactant moles + + K-feldspar 1.00000 + + Relative + Element moles + Al 1.00000 + K 1.00000 + O 8.00000 + Si 3.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Gibbsite -0.11 7.94 8.05 0.000e+000 0 0.000e+000 +K-feldspar -5.11 -4.24 0.88 0.000e+000 0 0.000e+000 +K-mica -1.33 11.64 12.97 0.000e+000 0 0.000e+000 +Kaolinite -0.00 5.71 5.71 0.000e+000 1.714e-006 1.714e-006 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 5.714e-007 5.714e-007 + K 4.000e-006 4.000e-006 + Si 8.571e-006 8.571e-006 + +----------------------------Description of solution---------------------------- + + pH = 8.480 Charge balance + pe = -2.767 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 0 + Density (g/cm3) = 0.99704 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength = 4.003e-006 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 5.714e-006 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.400e-014 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 11 + Total H = 1.110124e+002 + Total O = 5.550623e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 3.066e-006 3.059e-006 -5.513 -5.514 -0.001 -4.14 + H+ 3.316e-009 3.309e-009 -8.479 -8.480 -0.001 0.00 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 +Al 5.714e-007 + Al(OH)4- 5.704e-007 5.690e-007 -6.244 -6.245 -0.001 (0) + Al(OH)3 9.989e-010 9.989e-010 -9.000 -9.000 0.000 (0) + Al(OH)2+ 2.248e-011 2.243e-011 -10.648 -10.649 -0.001 (0) + AlOH+2 9.558e-015 9.469e-015 -14.020 -14.024 -0.004 -27.80 + Al+3 3.221e-018 3.154e-018 -17.492 -17.501 -0.009 -44.54 +H(0) 5.295e-015 + H2 2.648e-015 2.648e-015 -14.577 -14.577 0.000 28.61 +K 4.000e-006 + K+ 4.000e-006 3.991e-006 -5.398 -5.399 -0.001 8.98 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -63.226 -63.226 0.000 30.40 +Si 8.571e-006 + H4SiO4 8.205e-006 8.205e-006 -5.086 -5.086 0.000 52.08 + H3SiO4- 3.665e-007 3.657e-007 -6.436 -6.437 -0.001 27.95 + H2SiO4-2 7.589e-012 7.518e-012 -11.120 -11.124 -0.004 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -2.86 7.94 10.80 Al(OH)3 + Chalcedony -1.53 -5.09 -3.55 SiO2 + Gibbsite -0.11 7.94 8.05 Al(OH)3 + H2(g) -11.48 -14.58 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar -5.11 -4.24 0.88 KAlSi3O8 + K-mica -1.33 11.64 12.97 KAl3Si3O10(OH)2 + Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 + O2(g) -60.33 -63.23 -2.89 O2 + Quartz -1.11 -5.09 -3.98 SiO2 + SiO2(a) -2.37 -5.09 -2.71 SiO2 + + +Reaction step 9. + +Using solution 1. PURE WATER +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 8.000e-006 moles of the following reaction have been added: + + Relative + Reactant moles + + K-feldspar 1.00000 + + Relative + Element moles + Al 1.00000 + K 1.00000 + O 8.00000 + Si 3.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Gibbsite -0.38 7.67 8.05 0.000e+000 0 0.000e+000 +K-feldspar -3.98 -3.10 0.88 0.000e+000 0 0.000e+000 +K-mica -0.73 12.24 12.97 0.000e+000 0 0.000e+000 +Kaolinite 0.00 5.71 5.71 0.000e+000 3.697e-006 3.697e-006 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 6.057e-007 6.057e-007 + K 8.000e-006 8.000e-006 + Si 1.661e-005 1.661e-005 + +----------------------------Description of solution---------------------------- + + pH = 8.775 Charge balance + pe = 8.985 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 1 + Density (g/cm3) = 0.99704 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength = 8.002e-006 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 9.817e-006 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -3.043e-017 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 13 + Total H = 1.110124e+002 + Total O = 5.550625e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 6.051e-006 6.031e-006 -5.218 -5.220 -0.001 -4.14 + H+ 1.684e-009 1.678e-009 -8.774 -8.775 -0.001 0.00 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 +Al 6.057e-007 + Al(OH)4- 6.052e-007 6.032e-007 -6.218 -6.220 -0.001 (0) + Al(OH)3 5.371e-010 5.371e-010 -9.270 -9.270 0.000 (0) + Al(OH)2+ 6.137e-012 6.117e-012 -11.212 -11.213 -0.001 (0) + AlOH+2 1.327e-015 1.310e-015 -14.877 -14.883 -0.006 -27.80 + Al+3 2.280e-019 2.213e-019 -18.642 -18.655 -0.013 -44.53 +H(0) 4.275e-039 + H2 2.137e-039 2.137e-039 -38.670 -38.670 0.000 28.61 +K 8.000e-006 + K+ 8.000e-006 7.974e-006 -5.097 -5.098 -0.001 8.98 +O(0) 1.825e-015 + O2 9.126e-016 9.126e-016 -15.040 -15.040 0.000 30.40 +Si 1.661e-005 + H4SiO4 1.526e-005 1.526e-005 -4.816 -4.816 0.000 52.08 + H3SiO4- 1.345e-006 1.341e-006 -5.871 -5.873 -0.001 27.95 + H2SiO4-2 5.507e-011 5.435e-011 -10.259 -10.265 -0.006 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -3.13 7.67 10.80 Al(OH)3 + Chalcedony -1.27 -4.82 -3.55 SiO2 + Gibbsite -0.38 7.67 8.05 Al(OH)3 + H2(g) -35.57 -38.67 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar -3.98 -3.10 0.88 KAlSi3O8 + K-mica -0.73 12.24 12.97 KAl3Si3O10(OH)2 + Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4 + O2(g) -12.15 -15.04 -2.89 O2 + Quartz -0.84 -4.82 -3.98 SiO2 + SiO2(a) -2.10 -4.82 -2.71 SiO2 + + +Reaction step 10. + +Using solution 1. PURE WATER +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 1.600e-005 moles of the following reaction have been added: + + Relative + Reactant moles + + K-feldspar 1.00000 + + Relative + Element moles + Al 1.00000 + K 1.00000 + O 8.00000 + Si 3.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Gibbsite -0.64 7.41 8.05 0.000e+000 0 0.000e+000 +K-feldspar -2.89 -2.01 0.88 0.000e+000 0 0.000e+000 +K-mica -0.17 12.80 12.97 0.000e+000 0 0.000e+000 +Kaolinite 0.00 5.71 5.71 0.000e+000 7.703e-006 7.703e-006 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 5.936e-007 5.936e-007 + K 1.600e-005 1.600e-005 + Si 3.259e-005 3.259e-005 + +----------------------------Description of solution---------------------------- + + pH = 9.031 Charge balance + pe = -3.375 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 3 + Density (g/cm3) = 0.99705 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength = 1.600e-005 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.778e-005 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -3.041e-017 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 13 + Total H = 1.110124e+002 + Total O = 5.550628e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.093e-005 1.088e-005 -4.961 -4.963 -0.002 -4.13 + H+ 9.347e-010 9.304e-010 -9.029 -9.031 -0.002 0.00 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 +Al 5.936e-007 + Al(OH)4- 5.933e-007 5.905e-007 -6.227 -6.229 -0.002 (0) + Al(OH)3 2.915e-010 2.915e-010 -9.535 -9.535 0.000 (0) + Al(OH)2+ 1.849e-012 1.841e-012 -11.733 -11.735 -0.002 (0) + AlOH+2 2.226e-016 2.185e-016 -15.652 -15.661 -0.008 -27.79 + Al+3 2.134e-020 2.046e-020 -19.671 -19.689 -0.018 -44.52 +H(0) 6.880e-015 + H2 3.440e-015 3.440e-015 -14.463 -14.463 0.000 28.61 +K 1.600e-005 + K+ 1.600e-005 1.593e-005 -4.796 -4.798 -0.002 8.98 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -63.453 -63.453 0.000 30.40 +Si 3.259e-005 + H4SiO4 2.812e-005 2.812e-005 -4.551 -4.551 0.000 52.08 + H3SiO4- 4.477e-006 4.456e-006 -5.349 -5.351 -0.002 27.95 + H2SiO4-2 3.319e-010 3.258e-010 -9.479 -9.487 -0.008 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -3.39 7.41 10.80 Al(OH)3 + Chalcedony -1.00 -4.55 -3.55 SiO2 + Gibbsite -0.64 7.41 8.05 Al(OH)3 + H2(g) -11.36 -14.46 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar -2.89 -2.01 0.88 KAlSi3O8 + K-mica -0.17 12.80 12.97 KAl3Si3O10(OH)2 + Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4 + O2(g) -60.56 -63.45 -2.89 O2 + Quartz -0.57 -4.55 -3.98 SiO2 + SiO2(a) -1.84 -4.55 -2.71 SiO2 + + +Reaction step 11. + +Using solution 1. PURE WATER +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 3.200e-005 moles of the following reaction have been added: + + Relative + Reactant moles + + K-feldspar 1.00000 + + Relative + Element moles + Al 1.00000 + K 1.00000 + O 8.00000 + Si 3.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Gibbsite -0.93 7.12 8.05 0.000e+000 0 0.000e+000 +K-feldspar -2.14 -1.26 0.88 0.000e+000 0 0.000e+000 +K-mica 0.00 12.97 12.97 0.000e+000 1.014e-005 1.014e-005 +Kaolinite -0.00 5.71 5.71 0.000e+000 6.295e-007 6.295e-007 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 3.338e-007 3.338e-007 + K 2.186e-005 2.186e-005 + Si 6.433e-005 6.433e-005 + +----------------------------Description of solution---------------------------- + + pH = 9.071 Charge balance + pe = 8.470 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 3 + Density (g/cm3) = 0.99705 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength = 2.187e-005 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 2.287e-005 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 8.617e-014 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 13 + Total H = 1.110124e+002 + Total O = 5.550635e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.197e-005 1.191e-005 -4.922 -4.924 -0.002 -4.13 + H+ 8.545e-010 8.499e-010 -9.068 -9.071 -0.002 0.00 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 +Al 3.338e-007 + Al(OH)4- 3.336e-007 3.318e-007 -6.477 -6.479 -0.002 (0) + Al(OH)3 1.496e-010 1.496e-010 -9.825 -9.825 0.000 (0) + Al(OH)2+ 8.678e-013 8.630e-013 -12.062 -12.064 -0.002 (0) + AlOH+2 9.565e-017 9.359e-017 -16.019 -16.029 -0.009 -27.79 + Al+3 8.407e-021 8.007e-021 -20.075 -20.097 -0.021 -44.52 +H(0) 1.177e-038 + H2 5.884e-039 5.884e-039 -38.230 -38.230 0.000 28.61 +K 2.186e-005 + K+ 2.186e-005 2.175e-005 -4.660 -4.663 -0.002 8.98 +O(0) 2.408e-016 + O2 1.204e-016 1.204e-016 -15.919 -15.919 0.000 30.40 +Si 6.433e-005 + H4SiO4 5.478e-005 5.478e-005 -4.261 -4.261 0.000 52.08 + H3SiO4- 9.556e-006 9.504e-006 -5.020 -5.022 -0.002 27.95 + H2SiO4-2 7.774e-010 7.606e-010 -9.109 -9.119 -0.009 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -3.68 7.12 10.80 Al(OH)3 + Chalcedony -0.71 -4.26 -3.55 SiO2 + Gibbsite -0.93 7.12 8.05 Al(OH)3 + H2(g) -35.13 -38.23 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar -2.14 -1.26 0.88 KAlSi3O8 + K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 + Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 + O2(g) -13.03 -15.92 -2.89 O2 + Quartz -0.28 -4.26 -3.98 SiO2 + SiO2(a) -1.55 -4.26 -2.71 SiO2 + + +Reaction step 12. + +Using solution 1. PURE WATER +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 6.400e-005 moles of the following reaction have been added: + + Relative + Reactant moles + + K-feldspar 1.00000 + + Relative + Element moles + Al 1.00000 + K 1.00000 + O 8.00000 + Si 3.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Gibbsite -1.35 6.70 8.05 0.000e+000 0 0.000e+000 +K-feldspar -1.30 -0.42 0.88 0.000e+000 0 0.000e+000 +K-mica 0.00 12.97 12.97 0.000e+000 2.127e-005 2.127e-005 +Kaolinite -0.29 5.41 5.71 0.000e+000 0 0.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 1.804e-007 1.804e-007 + K 4.273e-005 4.273e-005 + Si 1.282e-004 1.282e-004 + +----------------------------Description of solution---------------------------- + + pH = 9.223 Charge balance + pe = 8.396 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 6 + Density (g/cm3) = 0.99705 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength = 4.273e-005 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 4.327e-005 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -9.748e-014 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 17 + Total H = 1.110124e+002 + Total O = 5.550647e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.704e-005 1.692e-005 -4.768 -4.772 -0.003 -4.13 + H+ 6.029e-010 5.984e-010 -9.220 -9.223 -0.003 0.00 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 +Al 1.804e-007 + Al(OH)4- 1.804e-007 1.790e-007 -6.744 -6.747 -0.003 (0) + Al(OH)3 5.684e-011 5.684e-011 -10.245 -10.245 0.000 (0) + Al(OH)2+ 2.326e-013 2.308e-013 -12.633 -12.637 -0.003 (0) + AlOH+2 1.816e-017 1.762e-017 -16.741 -16.754 -0.013 -27.79 + Al+3 1.136e-021 1.062e-021 -20.945 -20.974 -0.029 -44.50 +H(0) 8.193e-039 + H2 4.096e-039 4.096e-039 -38.388 -38.388 0.000 28.61 +K 4.273e-005 + K+ 4.273e-005 4.240e-005 -4.369 -4.373 -0.003 8.99 +O(0) 4.969e-016 + O2 2.484e-016 2.484e-016 -15.605 -15.605 0.000 30.40 +Si 1.282e-004 + H4SiO4 1.027e-004 1.027e-004 -3.989 -3.989 0.000 52.08 + H3SiO4- 2.550e-005 2.530e-005 -4.594 -4.597 -0.003 27.95 + H2SiO4-2 2.965e-009 2.877e-009 -8.528 -8.541 -0.013 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -4.10 6.70 10.80 Al(OH)3 + Chalcedony -0.44 -3.99 -3.55 SiO2 + Gibbsite -1.35 6.70 8.05 Al(OH)3 + H2(g) -35.29 -38.39 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar -1.30 -0.42 0.88 KAlSi3O8 + K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 + Kaolinite -0.29 5.41 5.71 Al2Si2O5(OH)4 + O2(g) -12.71 -15.60 -2.89 O2 + Quartz -0.01 -3.99 -3.98 SiO2 + SiO2(a) -1.28 -3.99 -2.71 SiO2 + + +Reaction step 13. + +Using solution 1. PURE WATER +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 1.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + K-feldspar 1.00000 + + Relative + Element moles + Al 1.00000 + K 1.00000 + O 8.00000 + Si 3.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Gibbsite -1.62 6.43 8.05 0.000e+000 0 0.000e+000 +K-feldspar -0.76 0.11 0.88 0.000e+000 0 0.000e+000 +K-mica 0.00 12.97 12.97 0.000e+000 3.329e-005 3.329e-005 +Kaolinite -0.48 5.23 5.71 0.000e+000 0 0.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 1.175e-007 1.175e-007 + K 6.671e-005 6.671e-005 + Si 2.001e-004 2.001e-004 + +----------------------------Description of solution---------------------------- + + pH = 9.303 Charge balance + pe = -3.515 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 8 + Density (g/cm3) = 0.99706 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength = 6.671e-005 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 6.706e-005 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -1.245e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 16 + Total H = 1.110124e+002 + Total O = 5.550662e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 2.052e-005 2.033e-005 -4.688 -4.692 -0.004 -4.13 + H+ 5.026e-010 4.979e-010 -9.299 -9.303 -0.004 0.00 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 +Al 1.175e-007 + Al(OH)4- 1.174e-007 1.163e-007 -6.930 -6.934 -0.004 (0) + Al(OH)3 3.073e-011 3.073e-011 -10.512 -10.512 0.000 (0) + Al(OH)2+ 1.049e-013 1.039e-013 -12.979 -12.984 -0.004 (0) + AlOH+2 6.853e-018 6.599e-018 -17.164 -17.181 -0.016 -27.78 + Al+3 3.599e-022 3.308e-022 -21.444 -21.480 -0.037 -44.49 +H(0) 3.759e-015 + H2 1.879e-015 1.879e-015 -14.726 -14.726 0.000 28.61 +K 6.671e-005 + K+ 6.671e-005 6.608e-005 -4.176 -4.180 -0.004 8.99 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -62.928 -62.928 0.000 30.40 +Si 2.001e-004 + H4SiO4 1.541e-004 1.541e-004 -3.812 -3.812 0.000 52.08 + H3SiO4- 4.606e-005 4.562e-005 -4.337 -4.341 -0.004 27.95 + H2SiO4-2 6.472e-009 6.232e-009 -8.189 -8.205 -0.016 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -4.37 6.43 10.80 Al(OH)3 + Chalcedony -0.26 -3.81 -3.55 SiO2 + Gibbsite -1.62 6.43 8.05 Al(OH)3 + H2(g) -11.62 -14.73 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar -0.76 0.11 0.88 KAlSi3O8 + K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 + Kaolinite -0.48 5.23 5.71 Al2Si2O5(OH)4 + O2(g) -60.04 -62.93 -2.89 O2 + Quartz 0.17 -3.81 -3.98 SiO2 + SiO2(a) -1.10 -3.81 -2.71 SiO2 + + +Reaction step 14. + +Using solution 1. PURE WATER +Using pure phase assemblage 1. +Using reaction 1. + +Reaction 1. + + 2.000e-004 moles of the following reaction have been added: + + Relative + Reactant moles + + K-feldspar 1.00000 + + Relative + Element moles + Al 1.00000 + K 1.00000 + O 8.00000 + Si 3.00000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Gibbsite -2.00 6.05 8.05 0.000e+000 0 0.000e+000 +K-feldspar 0.00 0.88 0.88 0.000e+000 9.093e-006 9.093e-006 +K-mica -0.00 12.97 12.97 0.000e+000 6.362e-005 6.362e-005 +Kaolinite -0.72 4.99 5.71 0.000e+000 0 0.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 5.973e-008 5.973e-008 + K 1.273e-004 1.273e-004 + Si 3.819e-004 3.819e-004 + +----------------------------Description of solution---------------------------- + + pH = 9.388 Charge balance + pe = 8.438 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 14 + Density (g/cm3) = 0.99707 + Volume (L) = 1.00298 + Activity of water = 1.000 + Ionic strength = 1.273e-004 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.275e-004 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 3.871e-015 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 13 + Total H = 1.110123e+002 + Total O = 5.550698e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 2.506e-005 2.474e-005 -4.601 -4.607 -0.006 -4.13 + H+ 4.144e-010 4.092e-010 -9.383 -9.388 -0.006 0.00 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 +Al 5.973e-008 + Al(OH)4- 5.972e-008 5.895e-008 -7.224 -7.230 -0.006 (0) + Al(OH)3 1.280e-011 1.280e-011 -10.893 -10.893 0.000 (0) + Al(OH)2+ 3.600e-014 3.554e-014 -13.444 -13.449 -0.006 (0) + AlOH+2 1.954e-018 1.855e-018 -17.709 -17.732 -0.023 -27.77 + Al+3 8.576e-023 7.641e-023 -22.067 -22.117 -0.050 -44.46 +H(0) 3.150e-039 + H2 1.575e-039 1.575e-039 -38.803 -38.803 0.000 28.61 +K 1.273e-004 + K+ 1.273e-004 1.256e-004 -3.895 -3.901 -0.006 8.99 +O(0) 3.362e-015 + O2 1.681e-015 1.681e-015 -14.774 -14.774 0.000 30.40 +Si 3.819e-004 + H4SiO4 2.797e-004 2.797e-004 -3.553 -3.553 0.000 52.08 + H3SiO4- 1.021e-004 1.008e-004 -3.991 -3.996 -0.006 27.95 + H2SiO4-2 1.765e-008 1.676e-008 -7.753 -7.776 -0.023 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3 + Chalcedony -0.00 -3.55 -3.55 SiO2 + Gibbsite -2.00 6.05 8.05 Al(OH)3 + H2(g) -35.70 -38.80 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar 0.00 0.88 0.88 KAlSi3O8 + K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 + Kaolinite -0.72 4.99 5.71 Al2Si2O5(OH)4 + O2(g) -11.88 -14.77 -2.89 O2 + Quartz 0.43 -3.55 -3.98 SiO2 + SiO2(a) -0.84 -3.55 -2.71 SiO2 + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 9. +------------------------------------ + + TITLE Simulation 6C.--kinetic calculation + SOLUTION 1 + units mol/kgw + Al 1.e-13 + K 1.e-13 + Si 3.e-13 + EQUILIBRIUM_PHASES 1 + Gibbsite 0.0 0.0 + Kaolinite 0.0 0.0 + K-mica 0.0 0.0 + KINETICS 1 + K-feldspar + parms 1.36e-11 + m0 2.16 + m 1.94 + step_divide 1e-6 + steps 1e2 1e3 1e4 1e5 1e6 1e7 1e8 + INCREMENTAL_REACTIONS true + RATES + K-feldspar + start + 10 REM store the initial amount of K-feldspar + 20 IF EXISTS(1) = 0 THEN PUT(M, 1) + 30 REM calculate moles of reaction + 40 SR_kfld = SR("K-feldspar") + 50 moles = PARM(1) * (M/M0)^0.67 * (1 - SR_kfld) * TIME + 60 REM The following is for printout of phase transitions + 80 REM Start Gibbsite + 90 if ABS(SI("Gibbsite")) > 1e-3 THEN GOTO 150 + 100 i = 2 + 110 GOSUB 1500 + 150 REM Start Gibbsite -> Kaolinite + 160 if ABS(SI("Kaolinite")) > 1e-3 THEN GOTO 200 + 170 i = 3 + 180 GOSUB 1500 + 200 REM End Gibbsite -> Kaolinite + 210 if ABS(SI("Kaolinite")) > 1e-3 OR EQUI("Gibbsite") > 0 THEN GOTO 250 + 220 i = 4 + 230 GOSUB 1500 + 250 REM Start Kaolinite -> K-mica + 260 if ABS(SI("K-mica")) > 1e-3 THEN GOTO 300 + 270 i = 5 + 280 GOSUB 1500 + 300 REM End Kaolinite -> K-mica + 310 if ABS(SI("K-mica")) > 1e-3 OR EQUI("Kaolinite") > 0 THEN GOTO 350 + 320 i = 6 + 330 GOSUB 1500 + 350 REM Start K-mica -> K-feldspar + 360 if ABS(SI("K-feldspar")) > 1e-3 THEN GOTO 1000 + 370 i = 7 + 380 GOSUB 1500 + 1000 SAVE moles + 1010 END + 1500 REM subroutine to store data + 1510 if GET(i) >= M THEN RETURN + 1520 PUT(M, i) + 1530 PUT(TOTAL_TIME, i, 1) + 1540 PUT(LA("K+")-LA("H+"), i, 2) + 1550 PUT(LA("H4SiO4"), i, 3) + 1560 RETURN + end + USER_PRINT + 10 DATA "A: Gibbsite ", "B: Gibbsite -> Kaolinite ", "C: Gibbsite -> Kaolinite ", "D: Kaolinite -> K-mica ", "E: Kaolinite -> K-mica ", "F: K-mica -> K-feldspar" + 20 PRINT " Transition Time K-feldspar LA(K/H) LA(H4SiO4)" + 30 PRINT " transfer" + 40 PRINT " (umoles)" + 50 FOR i = 2 TO 7 + 60 READ s$ + 70 IF EXISTS(i) THEN PRINT s$, GET(i,1), (GET(1) - GET(i))*1e6, GET(i,2), GET(i,3) + 80 NEXT i + SELECTED_OUTPUT + file ex6C.sel + reset false + USER_PUNCH + headings pH+log[K] log[H4SiO4] + 10 PUNCH LA("K+")-LA("H+") LA("H4SiO4") + USER_GRAPH + -headings 6C--Kinetics + 10 PLOT_XY LA("H4SiO4"),(LA("K+")-LA("H+")), color = Blue, line_w = 2, symbol = None + END +----- +TITLE +----- + + Simulation 6C.--kinetic calculation + +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. + +----------------------------------User print----------------------------------- + + Transition Time K-feldspar LA(K/H) LA(H4SiO4) + transfer + (umoles) + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 1.000e-013 1.000e-013 + K 1.000e-013 1.000e-013 + Si 3.000e-013 3.000e-013 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (uS/cm, 25 oC) = 0 + Density (g/cm3) = 0.99704 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength = 1.006e-007 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.217e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60 + Iterations = 2 + Total H = 1.110124e+002 + Total O = 5.550622e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.013e-007 1.012e-007 -6.995 -6.995 -0.000 -4.14 + H+ 1.000e-007 1.000e-007 -7.000 -7.000 -0.000 0.00 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 +Al 1.000e-013 + Al(OH)4- 9.178e-014 9.175e-014 -13.037 -13.037 -0.000 (0) + Al(OH)3 4.868e-015 4.868e-015 -14.313 -14.313 0.000 (0) + Al(OH)2+ 3.305e-015 3.304e-015 -14.481 -14.481 -0.000 (0) + AlOH+2 4.222e-017 4.215e-017 -16.375 -16.375 -0.001 -27.81 + Al+3 4.258e-019 4.244e-019 -18.371 -18.372 -0.001 -44.55 +H(0) 1.416e-025 + H2 7.079e-026 7.079e-026 -25.150 -25.150 0.000 28.61 +K 1.000e-013 + K+ 1.000e-013 9.996e-014 -13.000 -13.000 -0.000 8.98 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -42.080 -42.080 0.000 30.40 +Si 3.000e-013 + H4SiO4 2.996e-013 2.996e-013 -12.524 -12.524 0.000 52.08 + H3SiO4- 4.419e-016 4.417e-016 -15.355 -15.355 -0.000 27.94 + H2SiO4-2 3.009e-022 3.005e-022 -21.522 -21.522 -0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -8.17 2.63 10.80 Al(OH)3 + Chalcedony -8.97 -12.52 -3.55 SiO2 + Gibbsite -5.42 2.63 8.05 Al(OH)3 + H2(g) -22.05 -25.15 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar -41.82 -40.94 0.88 KAlSi3O8 + K-mica -48.66 -35.69 12.97 KAl3Si3O10(OH)2 + Kaolinite -25.50 -19.79 5.71 Al2Si2O5(OH)4 + O2(g) -39.19 -42.08 -2.89 O2 + Quartz -8.54 -12.52 -3.98 SiO2 + SiO2(a) -9.81 -12.52 -2.71 SiO2 + + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. +Using pure phase assemblage 1. +Using kinetics 1. + +Kinetics 1. + + Time step: 100 seconds (Incremented time: 100 seconds) + + Rate name Delta Moles Total Moles Reactant Coefficient + + K-feldspar -1.266e-009 1.940e+000 K-feldspar 1 + +----------------------------------User print----------------------------------- + + Transition Time K-feldspar LA(K/H) LA(H4SiO4) + transfer + (umoles) + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Gibbsite -1.32 6.73 8.05 0.000e+000 0 0.000e+000 +K-mica -19.94 -6.97 12.97 0.000e+000 0 0.000e+000 +Kaolinite -9.09 -3.38 5.71 0.000e+000 0 0.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 1.266e-009 1.266e-009 + K 1.266e-009 1.266e-009 + Si 3.797e-009 3.797e-009 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 11.411 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 0 + Density (g/cm3) = 0.99704 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength = 1.019e-007 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 6.279e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60 + Iterations = 42 + Total H = 1.110124e+002 + Total O = 5.550622e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.013e-007 1.013e-007 -6.994 -6.994 -0.000 -4.14 + H+ 9.997e-008 9.993e-008 -7.000 -7.000 -0.000 0.00 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 +Al 1.266e-009 + Al(OH)4- 1.162e-009 1.161e-009 -8.935 -8.935 -0.000 (0) + Al(OH)3 6.157e-011 6.157e-011 -10.211 -10.211 0.000 (0) + Al(OH)2+ 4.178e-011 4.176e-011 -10.379 -10.379 -0.000 (0) + AlOH+2 5.332e-013 5.324e-013 -12.273 -12.274 -0.001 -27.81 + Al+3 5.375e-015 5.357e-015 -14.270 -14.271 -0.001 -44.55 +H(0) 2.129e-040 + H2 1.065e-040 1.065e-040 -39.973 -39.973 0.000 28.61 +K 1.266e-009 + K+ 1.266e-009 1.265e-009 -8.898 -8.898 -0.000 8.98 +O(0) 7.354e-013 + O2 3.677e-013 3.677e-013 -12.434 -12.434 0.000 30.40 +Si 3.797e-009 + H4SiO4 3.791e-009 3.791e-009 -8.421 -8.421 0.000 52.08 + H3SiO4- 5.596e-012 5.594e-012 -11.252 -11.252 -0.000 27.94 + H2SiO4-2 3.814e-018 3.808e-018 -17.419 -17.419 -0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -4.07 6.73 10.80 Al(OH)3 + Chalcedony -4.87 -8.42 -3.55 SiO2 + Gibbsite -1.32 6.73 8.05 Al(OH)3 + H2(g) -36.87 -39.97 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar -21.31 -20.43 0.88 KAlSi3O8 + K-mica -19.94 -6.97 12.97 KAl3Si3O10(OH)2 + Kaolinite -9.09 -3.38 5.71 Al2Si2O5(OH)4 + O2(g) -9.54 -12.43 -2.89 O2 + Quartz -4.44 -8.42 -3.98 SiO2 + SiO2(a) -5.71 -8.42 -2.71 SiO2 + + +Reaction step 2. + +Using solution 1. +Using pure phase assemblage 1. +Using kinetics 1. + +Kinetics 1. + + Time step: 1000 seconds (Incremented time: 1100 seconds) + + Rate name Delta Moles Total Moles Reactant Coefficient + + K-feldspar -1.266e-008 1.940e+000 K-feldspar 1 + +----------------------------------User print----------------------------------- + + Transition Time K-feldspar LA(K/H) LA(H4SiO4) + transfer + (umoles) + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Gibbsite -0.28 7.77 8.05 0.000e+000 0 0.000e+000 +K-mica -12.66 0.31 12.97 0.000e+000 0 0.000e+000 +Kaolinite -4.93 0.78 5.71 0.000e+000 0 0.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 1.392e-008 1.392e-008 + K 1.392e-008 1.392e-008 + Si 4.176e-008 4.176e-008 + +----------------------------Description of solution---------------------------- + + pH = 7.003 Charge balance + pe = 11.408 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 0 + Density (g/cm3) = 0.99704 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength = 1.143e-007 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 5.690e-008 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.53 + Iterations = 17 + Total H = 1.110124e+002 + Total O = 5.550622e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.020e-007 1.020e-007 -6.991 -6.991 -0.000 -4.14 + H+ 9.928e-008 9.924e-008 -7.003 -7.003 -0.000 0.00 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 +Al 1.392e-008 + Al(OH)4- 1.279e-008 1.278e-008 -7.893 -7.893 -0.000 (0) + Al(OH)3 6.731e-010 6.731e-010 -9.172 -9.172 0.000 (0) + Al(OH)2+ 4.535e-010 4.534e-010 -9.343 -9.344 -0.000 (0) + AlOH+2 5.750e-012 5.741e-012 -11.240 -11.241 -0.001 -27.81 + Al+3 5.756e-014 5.735e-014 -13.240 -13.241 -0.002 -44.55 +H(0) 2.133e-040 + H2 1.067e-040 1.067e-040 -39.972 -39.972 0.000 28.61 +K 1.392e-008 + K+ 1.392e-008 1.392e-008 -7.856 -7.856 -0.000 8.98 +O(0) 7.328e-013 + O2 3.664e-013 3.664e-013 -12.436 -12.436 0.000 30.40 +Si 4.176e-008 + H4SiO4 4.170e-008 4.170e-008 -7.380 -7.380 0.000 52.08 + H3SiO4- 6.198e-011 6.196e-011 -10.208 -10.208 -0.000 27.94 + H2SiO4-2 4.254e-017 4.247e-017 -16.371 -16.372 -0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -3.03 7.77 10.80 Al(OH)3 + Chalcedony -3.83 -7.38 -3.55 SiO2 + Gibbsite -0.28 7.77 8.05 Al(OH)3 + H2(g) -36.87 -39.97 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar -16.10 -15.22 0.88 KAlSi3O8 + K-mica -12.66 0.31 12.97 KAl3Si3O10(OH)2 + Kaolinite -4.93 0.78 5.71 Al2Si2O5(OH)4 + O2(g) -9.54 -12.44 -2.89 O2 + Quartz -3.40 -7.38 -3.98 SiO2 + SiO2(a) -4.67 -7.38 -2.71 SiO2 + + +Reaction step 3. + +Using solution 1. +Using pure phase assemblage 1. +Using kinetics 1. + +Kinetics 1. + + Time step: 10000 seconds (Incremented time: 11100 seconds) + + Rate name Delta Moles Total Moles Reactant Coefficient + + K-feldspar -1.266e-007 1.940e+000 K-feldspar 1 + +----------------------------------User print----------------------------------- + + Transition Time K-feldspar LA(K/H) LA(H4SiO4) + transfer + (umoles) +A: Gibbsite 1100 1.4048e-001 3.5642e-001 -6.3763e+000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Gibbsite -0.00 8.05 8.05 0.000e+000 9.946e-008 9.946e-008 +K-mica -7.60 5.37 12.97 0.000e+000 0 0.000e+000 +Kaolinite -2.36 3.35 5.71 0.000e+000 0 0.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 4.101e-008 4.101e-008 + K 1.405e-007 1.405e-007 + Si 4.214e-007 4.214e-007 + +----------------------------Description of solution---------------------------- + + pH = 7.209 Charge balance + pe = 11.202 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 0 + Density (g/cm3) = 0.99704 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength = 2.035e-007 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 2.647e-007 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.30 + Iterations = 17 + Total H = 1.110124e+002 + Total O = 5.550622e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.639e-007 1.638e-007 -6.785 -6.786 -0.000 -4.14 + H+ 6.183e-008 6.180e-008 -7.209 -7.209 -0.000 0.00 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 +Al 4.101e-008 + Al(OH)4- 3.919e-008 3.916e-008 -7.407 -7.407 -0.000 (0) + Al(OH)3 1.284e-009 1.284e-009 -8.891 -8.891 0.000 (0) + Al(OH)2+ 5.388e-010 5.386e-010 -9.269 -9.269 -0.000 (0) + AlOH+2 4.255e-012 4.246e-012 -11.371 -11.372 -0.001 -27.81 + Al+3 2.654e-014 2.642e-014 -13.576 -13.578 -0.002 -44.55 +H(0) 2.135e-040 + H2 1.068e-040 1.068e-040 -39.972 -39.972 0.000 28.61 +K 1.405e-007 + K+ 1.405e-007 1.404e-007 -6.852 -6.853 -0.000 8.98 +O(0) 7.316e-013 + O2 3.658e-013 3.658e-013 -12.437 -12.437 0.000 30.40 +Si 4.214e-007 + H4SiO4 4.204e-007 4.204e-007 -6.376 -6.376 0.000 52.08 + H3SiO4- 1.004e-009 1.003e-009 -8.998 -8.999 -0.000 27.94 + H2SiO4-2 1.107e-015 1.104e-015 -14.956 -14.957 -0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 + Chalcedony -2.82 -6.38 -3.55 SiO2 + Gibbsite -0.00 8.05 8.05 Al(OH)3 + H2(g) -36.87 -39.97 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar -11.60 -10.72 0.88 KAlSi3O8 + K-mica -7.60 5.37 12.97 KAl3Si3O10(OH)2 + Kaolinite -2.36 3.35 5.71 Al2Si2O5(OH)4 + O2(g) -9.54 -12.44 -2.89 O2 + Quartz -2.40 -6.38 -3.98 SiO2 + SiO2(a) -3.66 -6.38 -2.71 SiO2 + + +Reaction step 4. + +Using solution 1. +Using pure phase assemblage 1. +Using kinetics 1. + +Kinetics 1. + + Time step: 100000 seconds (Incremented time: 111100 seconds) + + Rate name Delta Moles Total Moles Reactant Coefficient + + K-feldspar -1.266e-006 1.940e+000 K-feldspar 1 + +----------------------------------User print----------------------------------- + + Transition Time K-feldspar LA(K/H) LA(H4SiO4) + transfer + (umoles) +A: Gibbsite 1100 1.4048e-001 3.5642e-001 -6.3763e+000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Gibbsite -0.00 8.05 8.05 9.946e-008 1.144e-006 1.045e-006 +K-mica -2.79 10.18 12.97 0.000e+000 0 0.000e+000 +Kaolinite -0.37 5.33 5.71 0.000e+000 0 0.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 2.620e-007 2.620e-007 + K 1.406e-006 1.406e-006 + Si 4.218e-006 4.218e-006 + +----------------------------Description of solution---------------------------- + + pH = 8.032 Charge balance + pe = 10.378 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 0 + Density (g/cm3) = 0.99704 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength = 1.416e-006 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 2.193e-006 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.04 + Iterations = 76 + Total H = 1.110124e+002 + Total O = 5.550622e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.090e-006 1.089e-006 -5.963 -5.963 -0.001 -4.14 + H+ 9.311e-009 9.298e-009 -8.031 -8.032 -0.001 0.00 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 +Al 2.620e-007 + Al(OH)4- 2.606e-007 2.603e-007 -6.584 -6.585 -0.001 (0) + Al(OH)3 1.284e-009 1.284e-009 -8.891 -8.891 0.000 (0) + Al(OH)2+ 8.115e-011 8.104e-011 -10.091 -10.091 -0.001 (0) + AlOH+2 9.668e-014 9.614e-014 -13.015 -13.017 -0.002 -27.81 + Al+3 9.113e-017 8.999e-017 -16.040 -16.046 -0.005 -44.54 +H(0) 2.144e-040 + H2 1.072e-040 1.072e-040 -39.970 -39.970 0.000 28.61 +K 1.406e-006 + K+ 1.406e-006 1.404e-006 -5.852 -5.853 -0.001 8.98 +O(0) 7.256e-013 + O2 3.628e-013 3.628e-013 -12.440 -12.440 0.000 30.40 +Si 4.218e-006 + H4SiO4 4.152e-006 4.152e-006 -5.382 -5.382 0.000 52.08 + H3SiO4- 6.594e-008 6.584e-008 -7.181 -7.181 -0.001 27.94 + H2SiO4-2 4.844e-013 4.817e-013 -12.315 -12.317 -0.002 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 + Chalcedony -1.83 -5.38 -3.55 SiO2 + Gibbsite -0.00 8.05 8.05 Al(OH)3 + H2(g) -36.87 -39.97 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar -6.79 -5.92 0.88 KAlSi3O8 + K-mica -2.79 10.18 12.97 KAl3Si3O10(OH)2 + Kaolinite -0.37 5.33 5.71 Al2Si2O5(OH)4 + O2(g) -9.55 -12.44 -2.89 O2 + Quartz -1.40 -5.38 -3.98 SiO2 + SiO2(a) -2.67 -5.38 -2.71 SiO2 + + +Reaction step 5. + +Using solution 1. +Using pure phase assemblage 1. +Using kinetics 1. + +Kinetics 1. + + Time step: 1e+006 seconds (Incremented time: 1.1111e+006 seconds) + + Rate name Delta Moles Total Moles Reactant Coefficient + + K-feldspar -1.265e-005 1.940e+000 K-feldspar 1 + +----------------------------------User print----------------------------------- + + Transition Time K-feldspar LA(K/H) LA(H4SiO4) + transfer + (umoles) +A: Gibbsite 1100 1.4048e-001 3.5642e-001 -6.3763e+000 +B: Gibbsite -> Kaolinite 1.7434e+005 2.2064e+000 2.5575e+000 -5.1950e+000 +C: Gibbsite -> Kaolinite 2.3929e+005 3.0284e+000 2.8317e+000 -5.1945e+000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Gibbsite -0.59 7.45 8.05 1.144e-006 0 -1.144e-006 +K-mica -0.28 12.69 12.97 0.000e+000 0 0.000e+000 +Kaolinite -0.00 5.71 5.71 0.000e+000 6.730e-006 6.730e-006 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 5.993e-007 5.993e-007 + K 1.406e-005 1.406e-005 + Si 2.872e-005 2.872e-005 + +----------------------------Description of solution---------------------------- + + pH = 8.987 Charge balance + pe = 9.416 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 2 + Density (g/cm3) = 0.99705 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength = 1.406e-005 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.586e-005 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 823 + Total H = 1.110124e+002 + Total O = 5.550627e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 9.856e-006 9.813e-006 -5.006 -5.008 -0.002 -4.13 + H+ 1.036e-009 1.031e-009 -8.985 -8.987 -0.002 0.00 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 +Al 5.993e-007 + Al(OH)4- 5.990e-007 5.964e-007 -6.223 -6.224 -0.002 (0) + Al(OH)3 3.264e-010 3.264e-010 -9.486 -9.486 0.000 (0) + Al(OH)2+ 2.295e-012 2.285e-012 -11.639 -11.641 -0.002 (0) + AlOH+2 3.060e-016 3.007e-016 -15.514 -15.522 -0.008 -27.80 + Al+3 3.247e-020 3.122e-020 -19.489 -19.506 -0.017 -44.52 +H(0) 2.218e-040 + H2 1.109e-040 1.109e-040 -39.955 -39.955 0.000 28.61 +K 1.406e-005 + K+ 1.406e-005 1.400e-005 -4.852 -4.854 -0.002 8.98 +O(0) 6.780e-013 + O2 3.390e-013 3.390e-013 -12.470 -12.470 0.000 30.40 +Si 2.872e-005 + H4SiO4 2.511e-005 2.511e-005 -4.600 -4.600 0.000 52.08 + H3SiO4- 3.606e-006 3.590e-006 -5.443 -5.445 -0.002 27.95 + H2SiO4-2 2.409e-010 2.368e-010 -9.618 -9.626 -0.008 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -3.35 7.45 10.80 Al(OH)3 + Chalcedony -1.05 -4.60 -3.55 SiO2 + Gibbsite -0.59 7.45 8.05 Al(OH)3 + H2(g) -36.85 -39.96 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar -3.09 -2.21 0.88 KAlSi3O8 + K-mica -0.28 12.69 12.97 KAl3Si3O10(OH)2 + Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 + O2(g) -9.58 -12.47 -2.89 O2 + Quartz -0.62 -4.60 -3.98 SiO2 + SiO2(a) -1.89 -4.60 -2.71 SiO2 + + +Reaction step 6. + +Using solution 1. +Using pure phase assemblage 1. +Using kinetics 1. + +Kinetics 1. + + Time step: 1e+007 seconds (Incremented time: 1.11111e+007 seconds) + + Rate name Delta Moles Total Moles Reactant Coefficient + + K-feldspar -1.126e-004 1.940e+000 K-feldspar 1 + +----------------------------------User print----------------------------------- + + Transition Time K-feldspar LA(K/H) LA(H4SiO4) + transfer + (umoles) +A: Gibbsite 1100 1.4048e-001 3.5642e-001 -6.3763e+000 +B: Gibbsite -> Kaolinite 1.7434e+005 2.2064e+000 2.5575e+000 -5.1950e+000 +C: Gibbsite -> Kaolinite 2.3929e+005 3.0284e+000 2.8317e+000 -5.1945e+000 +D: Kaolinite -> K-mica 1.5967e+006 2.0194e+001 4.4080e+000 -4.4630e+000 +E: Kaolinite -> K-mica 2.6017e+006 3.2848e+001 4.4087e+000 -4.2499e+000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Gibbsite -1.76 6.29 8.05 0.000e+000 0 0.000e+000 +K-mica -0.00 12.97 12.97 0.000e+000 4.218e-005 4.218e-005 +Kaolinite -0.57 5.14 5.71 6.730e-006 0 -6.730e-006 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 9.244e-008 9.244e-008 + K 8.445e-005 8.445e-005 + Si 2.534e-004 2.533e-004 + +----------------------------Description of solution---------------------------- + + pH = 9.338 Charge balance + pe = 9.073 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 10 + Density (g/cm3) = 0.99706 + Volume (L) = 1.00298 + Activity of water = 1.000 + Ionic strength = 8.446e-005 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 8.473e-005 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 7480 + Total H = 1.110123e+002 + Total O = 5.550672e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 2.227e-005 2.204e-005 -4.652 -4.657 -0.005 -4.13 + H+ 4.641e-010 4.593e-010 -9.333 -9.338 -0.005 0.00 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 +Al 9.244e-008 + Al(OH)4- 9.242e-008 9.144e-008 -7.034 -7.039 -0.005 (0) + Al(OH)3 2.228e-011 2.228e-011 -10.652 -10.652 0.000 (0) + Al(OH)2+ 7.020e-014 6.946e-014 -13.154 -13.158 -0.005 (0) + AlOH+2 4.247e-018 4.070e-018 -17.372 -17.390 -0.018 -27.78 + Al+3 2.069e-022 1.882e-022 -21.684 -21.725 -0.041 -44.48 +H(0) 2.131e-040 + H2 1.066e-040 1.066e-040 -39.972 -39.972 0.000 28.61 +K 8.445e-005 + K+ 8.445e-005 8.355e-005 -4.073 -4.078 -0.005 8.99 +O(0) 7.342e-013 + O2 3.671e-013 3.671e-013 -12.435 -12.435 0.000 30.40 +Si 2.534e-004 + H4SiO4 1.913e-004 1.913e-004 -3.718 -3.718 0.000 52.08 + H3SiO4- 6.207e-005 6.141e-005 -4.207 -4.212 -0.005 27.95 + H2SiO4-2 9.490e-009 9.095e-009 -8.023 -8.041 -0.018 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -4.51 6.29 10.80 Al(OH)3 + Chalcedony -0.17 -3.72 -3.55 SiO2 + Gibbsite -1.76 6.29 8.05 Al(OH)3 + H2(g) -36.87 -39.97 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar -0.48 0.39 0.88 KAlSi3O8 + K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 + Kaolinite -0.57 5.14 5.71 Al2Si2O5(OH)4 + O2(g) -9.54 -12.44 -2.89 O2 + Quartz 0.26 -3.72 -3.98 SiO2 + SiO2(a) -1.01 -3.72 -2.71 SiO2 + + +Reaction step 7. + +Using solution 1. +Using pure phase assemblage 1. +Using kinetics 1. + +Kinetics 1. + + Time step: 1e+008 seconds (Incremented time: 1.11111e+008 seconds) + + Rate name Delta Moles Total Moles Reactant Coefficient + + K-feldspar -6.428e-005 1.940e+000 K-feldspar 1 + +----------------------------------User print----------------------------------- + + Transition Time K-feldspar LA(K/H) LA(H4SiO4) + transfer + (umoles) +A: Gibbsite 1100 1.4048e-001 3.5642e-001 -6.3763e+000 +B: Gibbsite -> Kaolinite 1.7434e+005 2.2064e+000 2.5575e+000 -5.1950e+000 +C: Gibbsite -> Kaolinite 2.3929e+005 3.0284e+000 2.8317e+000 -5.1945e+000 +D: Kaolinite -> K-mica 1.5967e+006 2.0194e+001 4.4080e+000 -4.4630e+000 +E: Kaolinite -> K-mica 2.6017e+006 3.2848e+001 4.4087e+000 -4.2499e+000 +F: K-mica -> K-feldspar 4.7638e+007 1.9074e+002 5.4868e+000 -3.5536e+000 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Gibbsite -2.00 6.05 8.05 0.000e+000 0 0.000e+000 +K-mica 0.00 12.97 12.97 4.218e-005 6.362e-005 2.144e-005 +Kaolinite -0.72 4.99 5.71 0.000e+000 0 0.000e+000 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 5.973e-008 5.973e-008 + K 1.273e-004 1.273e-004 + Si 3.819e-004 3.819e-004 + +----------------------------Description of solution---------------------------- + + pH = 9.388 Charge balance + pe = 9.034 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 14 + Density (g/cm3) = 0.99707 + Volume (L) = 1.00298 + Activity of water = 1.000 + Ionic strength = 1.273e-004 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.275e-004 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 4540 + Total H = 1.110123e+002 + Total O = 5.550698e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 2.506e-005 2.474e-005 -4.601 -4.607 -0.006 -4.13 + H+ 4.144e-010 4.091e-010 -9.383 -9.388 -0.006 0.00 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 +Al 5.973e-008 + Al(OH)4- 5.972e-008 5.895e-008 -7.224 -7.230 -0.006 (0) + Al(OH)3 1.280e-011 1.280e-011 -10.893 -10.893 0.000 (0) + Al(OH)2+ 3.600e-014 3.553e-014 -13.444 -13.449 -0.006 (0) + AlOH+2 1.954e-018 1.855e-018 -17.709 -17.732 -0.023 -27.77 + Al+3 8.576e-023 7.641e-023 -22.067 -22.117 -0.050 -44.46 +H(0) 2.027e-040 + H2 1.014e-040 1.014e-040 -39.994 -39.994 0.000 28.61 +K 1.273e-004 + K+ 1.273e-004 1.256e-004 -3.895 -3.901 -0.006 8.99 +O(0) 8.115e-013 + O2 4.057e-013 4.058e-013 -12.392 -12.392 0.000 30.40 +Si 3.819e-004 + H4SiO4 2.797e-004 2.797e-004 -3.553 -3.553 0.000 52.08 + H3SiO4- 1.021e-004 1.008e-004 -3.991 -3.996 -0.006 27.95 + H2SiO4-2 1.765e-008 1.676e-008 -7.753 -7.776 -0.023 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3 + Chalcedony -0.00 -3.55 -3.55 SiO2 + Gibbsite -2.00 6.05 8.05 Al(OH)3 + H2(g) -36.89 -39.99 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar -0.00 0.87 0.88 KAlSi3O8 + K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 + Kaolinite -0.72 4.99 5.71 Al2Si2O5(OH)4 + O2(g) -9.50 -12.39 -2.89 O2 + Quartz 0.43 -3.55 -3.98 SiO2 + SiO2(a) -0.84 -3.55 -2.71 SiO2 + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 10. +------------------------------------- + + PRINT + user_print false + PHASES + K_H + KH = K+ - H+ + no_check + USER_GRAPH + -initial_solutions true + 10 PLOT_XY LA("H4SiO4"), SI("K_H"), color = Black, symbol = None + SOLUTION 1 + pH 11 + K 1 K_H 8 + Al 1 Gibbsite + Si 1 K-mica + SOLUTION 2 + pH 7 + K 1 K-mica + Al 1 Gibbsite + Si 1 Kaolinite + SOLUTION 3 + pH 7 + K 1 K-mica + Al 1 K-feldspar + Si 1 Kaolinite + SOLUTION 4 + pH 7 + K 1 K_H -1 + Al 1 Kaolinite + Si 1 K-feldspar + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 2.515e-004 2.515e-004 Equilibrium with Gibbsite + K 1.039e-003 1.039e-003 Equilibrium with K_H + Si 6.661e-006 6.661e-006 Equilibrium with K-mica + +----------------------------Description of solution---------------------------- + + pH = 11.000 + pe = 4.000 + Specific Conductance (uS/cm, 25 oC) = 278 + Density (g/cm3) = 0.99712 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength = 1.175e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 2.064e-003 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.704e-004 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -11.51 + Iterations = 5 + Total H = 1.110145e+002 + Total O = 5.550830e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.052e-003 1.012e-003 -2.978 -2.995 -0.017 -4.10 + H+ 1.037e-011 1.000e-011 -10.984 -11.000 -0.016 0.00 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 +Al 2.515e-004 + Al(OH)4- 2.515e-004 2.420e-004 -3.600 -3.616 -0.017 (0) + Al(OH)3 1.284e-009 1.284e-009 -8.892 -8.891 0.000 (0) + Al(OH)2+ 9.053e-014 8.715e-014 -13.043 -13.060 -0.016 (0) + AlOH+2 1.294e-019 1.112e-019 -18.888 -18.954 -0.066 -27.69 + Al+3 1.556e-025 1.120e-025 -24.808 -24.951 -0.143 -44.29 +H(0) 1.416e-033 + H2 7.078e-034 7.079e-034 -33.150 -33.150 0.000 28.61 +K 1.039e-003 + K+ 1.039e-003 1.000e-003 -2.983 -3.000 -0.017 9.01 +O(0) 1.663e-026 + O2 8.315e-027 8.317e-027 -26.080 -26.080 0.000 30.40 +Si 6.661e-006 + H3SiO4- 6.208e-006 5.974e-006 -5.207 -5.224 -0.017 27.98 + H4SiO4 4.050e-007 4.051e-007 -6.393 -6.392 0.000 52.08 + H2SiO4-2 4.730e-008 4.064e-008 -7.325 -7.391 -0.066 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 + Chalcedony -2.84 -6.39 -3.55 SiO2 + Gibbsite -0.00 8.05 8.05 Al(OH)3 + H2(g) -30.05 -33.15 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar -4.00 -3.13 0.88 KAlSi3O8 + K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 + K_H 8.00 8.00 0.00 KH + Kaolinite -2.39 3.31 5.71 Al2Si2O5(OH)4 + O2(g) -23.19 -26.08 -2.89 O2 + Quartz -2.41 -6.39 -3.98 SiO2 + SiO2(a) -3.68 -6.39 -2.71 SiO2 + + +Initial solution 2. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 2.741e-008 2.741e-008 Equilibrium with Gibbsite + K 2.666e-003 2.666e-003 Equilibrium with K-mica + Si 6.390e-006 6.390e-006 Equilibrium with Kaolinite + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (uS/cm, 25 oC) = 191 + Density (g/cm3) = 0.99712 + Volume (L) = 1.00299 + Activity of water = 1.000 + Ionic strength = 1.333e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.178e-007 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.666e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 99.99 + Iterations = 7 + Total H = 1.110125e+002 + Total O = 5.550624e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.055e-007 1.012e-007 -6.977 -6.995 -0.018 -4.10 + H+ 1.039e-007 1.000e-007 -6.983 -7.000 -0.017 0.00 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 +Al 2.741e-008 + Al(OH)4- 2.521e-008 2.420e-008 -7.598 -7.616 -0.018 (0) + Al(OH)3 1.284e-009 1.284e-009 -8.892 -8.891 0.000 (0) + Al(OH)2+ 9.074e-010 8.716e-010 -9.042 -9.060 -0.017 (0) + AlOH+2 1.306e-011 1.112e-011 -10.884 -10.954 -0.070 -27.68 + Al+3 1.586e-013 1.120e-013 -12.800 -12.951 -0.151 -44.27 +H(0) 1.415e-025 + H2 7.077e-026 7.079e-026 -25.150 -25.150 0.000 28.61 +K 2.666e-003 + K+ 2.666e-003 2.558e-003 -2.574 -2.592 -0.018 9.01 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -42.080 -42.080 0.000 30.40 +Si 6.390e-006 + H4SiO4 6.380e-006 6.382e-006 -5.195 -5.195 0.000 52.08 + H3SiO4- 9.803e-009 9.410e-009 -8.009 -8.026 -0.018 27.98 + H2SiO4-2 7.520e-015 6.401e-015 -14.124 -14.194 -0.070 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 + Chalcedony -1.64 -5.20 -3.55 SiO2 + Gibbsite -0.00 8.05 8.05 Al(OH)3 + H2(g) -22.05 -25.15 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar -4.00 -3.13 0.88 KAlSi3O8 + K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 + K_H 4.41 4.41 0.00 KH + Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 + O2(g) -39.19 -42.08 -2.89 O2 + Quartz -1.21 -5.20 -3.98 SiO2 + SiO2(a) -2.48 -5.20 -2.71 SiO2 + + +Initial solution 3. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 2.731e-010 2.731e-010 Equilibrium with K-feldspar + K 2.666e-003 2.666e-003 Equilibrium with K-mica + Si 6.412e-004 6.412e-004 Equilibrium with Kaolinite + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (uS/cm, 25 oC) = 191 + Density (g/cm3) = 0.99715 + Volume (L) = 1.00304 + Activity of water = 1.000 + Ionic strength = 1.333e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 9.863e-007 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.665e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 99.92 + Iterations = 7 + Total H = 1.110150e+002 + Total O = 5.550878e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.055e-007 1.012e-007 -6.977 -6.995 -0.018 -4.10 + H+ 1.039e-007 1.000e-007 -6.983 -7.000 -0.017 0.00 + H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07 +Al 2.731e-010 + Al(OH)4- 2.512e-010 2.412e-010 -9.600 -9.618 -0.018 (0) + Al(OH)3 1.279e-011 1.280e-011 -10.893 -10.893 0.000 (0) + Al(OH)2+ 9.042e-012 8.685e-012 -11.044 -11.061 -0.017 (0) + AlOH+2 1.302e-013 1.108e-013 -12.885 -12.955 -0.070 -27.68 + Al+3 1.581e-015 1.116e-015 -14.801 -14.952 -0.151 -44.27 +H(0) 1.415e-025 + H2 7.077e-026 7.079e-026 -25.150 -25.150 0.000 28.61 +K 2.666e-003 + K+ 2.666e-003 2.558e-003 -2.574 -2.592 -0.018 9.01 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -42.080 -42.080 0.000 30.40 +Si 6.412e-004 + H4SiO4 6.402e-004 6.404e-004 -3.194 -3.194 0.000 52.08 + H3SiO4- 9.837e-007 9.443e-007 -6.007 -6.025 -0.018 27.98 + H2SiO4-2 7.546e-013 6.423e-013 -12.122 -12.192 -0.070 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3 + Chalcedony 0.36 -3.19 -3.55 SiO2 + Gibbsite -2.00 6.05 8.05 Al(OH)3 + H2(g) -22.05 -25.15 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar 0.00 0.88 0.88 KAlSi3O8 + K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 + K_H 4.41 4.41 0.00 KH + Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 + O2(g) -39.19 -42.08 -2.89 O2 + Quartz 0.79 -3.19 -3.98 SiO2 + SiO2(a) -0.48 -3.19 -2.71 SiO2 + + +Initial solution 4. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 5.251e-013 5.251e-013 Equilibrium with Kaolinite + K 1.018e-008 1.018e-008 Equilibrium with K_H + Si 3.205e-001 3.205e-001 Equilibrium with K-feldspar + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (uS/cm, 25 oC) = 0 + Density (g/cm3) = 1.01094 + Volume (L) = 1.02979 + Activity of water = 0.995 + Ionic strength = 2.403e-004 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 4.803e-004 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.803e-004 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -99.95 + Iterations = 10 + Total H = 1.122938e+002 + Total O = 5.678810e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.025e-007 1.007e-007 -6.989 -6.997 -0.008 -4.12 + H+ 1.018e-007 1.000e-007 -6.992 -7.000 -0.008 0.00 + H2O 5.551e+001 9.946e-001 1.744 -0.002 0.000 18.07 +Al 5.251e-013 + Al(OH)4- 4.821e-013 4.736e-013 -12.317 -12.325 -0.008 (0) + Al(OH)3 2.526e-014 2.526e-014 -13.598 -13.597 0.000 (0) + Al(OH)2+ 1.755e-014 1.724e-014 -13.756 -13.763 -0.008 (0) + AlOH+2 2.374e-016 2.212e-016 -15.624 -15.655 -0.031 -27.75 + Al+3 2.619e-018 2.239e-018 -17.582 -17.650 -0.068 -44.43 +H(0) 1.416e-025 + H2 7.079e-026 7.079e-026 -25.150 -25.150 0.000 28.61 +K 1.018e-008 + K+ 1.018e-008 1.000e-008 -7.992 -8.000 -0.008 8.99 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -42.085 -42.085 0.000 30.40 +Si 3.205e-001 + H4SiO4 3.200e-001 3.200e-001 -0.495 -0.495 0.000 52.08 + H3SiO4- 4.803e-004 4.719e-004 -3.318 -3.326 -0.008 27.96 + H2SiO4-2 3.445e-010 3.210e-010 -9.463 -9.494 -0.031 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -7.46 3.34 10.80 Al(OH)3 + Chalcedony 3.06 -0.49 -3.55 SiO2 + Gibbsite -4.71 3.34 8.05 Al(OH)3 + H2(g) -22.05 -25.15 -3.10 H2 + H2O(g) -1.51 -0.00 1.50 H2O + K-feldspar 0.00 0.88 0.88 KAlSi3O8 + K-mica -5.40 7.57 12.97 KAl3Si3O10(OH)2 + K_H -1.00 -1.00 0.00 KH + Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 + O2(g) -39.19 -42.08 -2.89 O2 + Quartz 3.49 -0.49 -3.98 SiO2 + SiO2(a) 2.22 -0.49 -2.71 SiO2 + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 11. +------------------------------------- + + USER_GRAPH + 10 PLOT_XY LA("H4SiO4"), SI("K_H"), color = Black, symbol = None + SOLUTION 1 + pH 11 + K 1 K_H 8 + Al 1 K-feldspar + Si 1 K-mica + SOLUTION 2 + pH 7 + K 1 K-mica + Al 1 K-feldspar + Si 1 Kaolinite + SOLUTION 3 + pH 7 + K 1 K-mica + Al 1 Gibbsite + Si 1 Kaolinite + SOLUTION 4 + pH 7 + K 1 K_H -1 + Al 1 Gibbsite + Si 1 Kaolinite + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 2.513e-006 2.513e-006 Equilibrium with K-feldspar + K 1.043e-003 1.043e-003 Equilibrium with K_H + Si 6.703e-004 6.703e-004 Equilibrium with K-mica + +----------------------------Description of solution---------------------------- + + pH = 11.000 + pe = 4.000 + Specific Conductance (uS/cm, 25 oC) = 278 + Density (g/cm3) = 0.99714 + Volume (L) = 1.00301 + Activity of water = 1.000 + Ionic strength = 1.372e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.700e-003 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -6.497e-004 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -23.76 + Iterations = 5 + Total H = 1.110155e+002 + Total O = 5.550996e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.055e-003 1.012e-003 -2.977 -2.995 -0.018 -4.10 + H+ 1.040e-011 1.000e-011 -10.983 -11.000 -0.017 0.00 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 +Al 2.513e-006 + Al(OH)4- 2.513e-006 2.412e-006 -5.600 -5.618 -0.018 (0) + Al(OH)3 1.279e-011 1.280e-011 -10.893 -10.893 0.000 (0) + Al(OH)2+ 9.047e-016 8.685e-016 -15.043 -15.061 -0.018 (0) + AlOH+2 1.305e-021 1.108e-021 -20.884 -20.955 -0.071 -27.68 + Al+3 1.588e-027 1.116e-027 -26.799 -26.952 -0.153 -44.27 +H(0) 1.415e-033 + H2 7.077e-034 7.079e-034 -33.150 -33.150 0.000 28.61 +K 1.043e-003 + K+ 1.043e-003 1.000e-003 -2.982 -3.000 -0.018 9.01 +O(0) 1.663e-026 + O2 8.314e-027 8.317e-027 -26.080 -26.080 0.000 30.40 +Si 6.703e-004 + H3SiO4- 6.249e-004 5.995e-004 -3.204 -3.222 -0.018 27.98 + H4SiO4 4.064e-005 4.066e-005 -4.391 -4.391 0.000 52.08 + H2SiO4-2 4.801e-006 4.078e-006 -5.319 -5.390 -0.071 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3 + Chalcedony -0.84 -4.39 -3.55 SiO2 + Gibbsite -2.00 6.05 8.05 Al(OH)3 + H2(g) -30.05 -33.15 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar 0.00 0.88 0.88 KAlSi3O8 + K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 + K_H 8.00 8.00 0.00 KH + Kaolinite -2.39 3.31 5.71 Al2Si2O5(OH)4 + O2(g) -23.19 -26.08 -2.89 O2 + Quartz -0.41 -4.39 -3.98 SiO2 + SiO2(a) -1.68 -4.39 -2.71 SiO2 + + +Initial solution 2. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 2.731e-010 2.731e-010 Equilibrium with K-feldspar + K 2.666e-003 2.666e-003 Equilibrium with K-mica + Si 6.412e-004 6.412e-004 Equilibrium with Kaolinite + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (uS/cm, 25 oC) = 191 + Density (g/cm3) = 0.99715 + Volume (L) = 1.00304 + Activity of water = 1.000 + Ionic strength = 1.333e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 9.863e-007 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.665e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 99.92 + Iterations = 7 + Total H = 1.110150e+002 + Total O = 5.550878e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.055e-007 1.012e-007 -6.977 -6.995 -0.018 -4.10 + H+ 1.039e-007 1.000e-007 -6.983 -7.000 -0.017 0.00 + H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07 +Al 2.731e-010 + Al(OH)4- 2.512e-010 2.412e-010 -9.600 -9.618 -0.018 (0) + Al(OH)3 1.279e-011 1.280e-011 -10.893 -10.893 0.000 (0) + Al(OH)2+ 9.042e-012 8.685e-012 -11.044 -11.061 -0.017 (0) + AlOH+2 1.302e-013 1.108e-013 -12.885 -12.955 -0.070 -27.68 + Al+3 1.581e-015 1.116e-015 -14.801 -14.952 -0.151 -44.27 +H(0) 1.415e-025 + H2 7.077e-026 7.079e-026 -25.150 -25.150 0.000 28.61 +K 2.666e-003 + K+ 2.666e-003 2.558e-003 -2.574 -2.592 -0.018 9.01 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -42.080 -42.080 0.000 30.40 +Si 6.412e-004 + H4SiO4 6.402e-004 6.404e-004 -3.194 -3.194 0.000 52.08 + H3SiO4- 9.837e-007 9.443e-007 -6.007 -6.025 -0.018 27.98 + H2SiO4-2 7.546e-013 6.423e-013 -12.122 -12.192 -0.070 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3 + Chalcedony 0.36 -3.19 -3.55 SiO2 + Gibbsite -2.00 6.05 8.05 Al(OH)3 + H2(g) -22.05 -25.15 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar 0.00 0.88 0.88 KAlSi3O8 + K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 + K_H 4.41 4.41 0.00 KH + Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 + O2(g) -39.19 -42.08 -2.89 O2 + Quartz 0.79 -3.19 -3.98 SiO2 + SiO2(a) -0.48 -3.19 -2.71 SiO2 + + +Initial solution 3. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 2.741e-008 2.741e-008 Equilibrium with Gibbsite + K 2.666e-003 2.666e-003 Equilibrium with K-mica + Si 6.390e-006 6.390e-006 Equilibrium with Kaolinite + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (uS/cm, 25 oC) = 191 + Density (g/cm3) = 0.99712 + Volume (L) = 1.00299 + Activity of water = 1.000 + Ionic strength = 1.333e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.178e-007 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 2.666e-003 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 99.99 + Iterations = 7 + Total H = 1.110125e+002 + Total O = 5.550624e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.055e-007 1.012e-007 -6.977 -6.995 -0.018 -4.10 + H+ 1.039e-007 1.000e-007 -6.983 -7.000 -0.017 0.00 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 +Al 2.741e-008 + Al(OH)4- 2.521e-008 2.420e-008 -7.598 -7.616 -0.018 (0) + Al(OH)3 1.284e-009 1.284e-009 -8.892 -8.891 0.000 (0) + Al(OH)2+ 9.074e-010 8.716e-010 -9.042 -9.060 -0.017 (0) + AlOH+2 1.306e-011 1.112e-011 -10.884 -10.954 -0.070 -27.68 + Al+3 1.586e-013 1.120e-013 -12.800 -12.951 -0.151 -44.27 +H(0) 1.415e-025 + H2 7.077e-026 7.079e-026 -25.150 -25.150 0.000 28.61 +K 2.666e-003 + K+ 2.666e-003 2.558e-003 -2.574 -2.592 -0.018 9.01 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -42.080 -42.080 0.000 30.40 +Si 6.390e-006 + H4SiO4 6.380e-006 6.382e-006 -5.195 -5.195 0.000 52.08 + H3SiO4- 9.803e-009 9.410e-009 -8.009 -8.026 -0.018 27.98 + H2SiO4-2 7.520e-015 6.401e-015 -14.124 -14.194 -0.070 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 + Chalcedony -1.64 -5.20 -3.55 SiO2 + Gibbsite -0.00 8.05 8.05 Al(OH)3 + H2(g) -22.05 -25.15 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar -4.00 -3.13 0.88 KAlSi3O8 + K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 + K_H 4.41 4.41 0.00 KH + Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 + O2(g) -39.19 -42.08 -2.89 O2 + Quartz -1.21 -5.20 -3.98 SiO2 + SiO2(a) -2.48 -5.20 -2.71 SiO2 + + +Initial solution 4. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Al 2.638e-008 2.638e-008 Equilibrium with Gibbsite + K 1.000e-008 1.000e-008 Equilibrium with K_H + Si 6.392e-006 6.392e-006 Equilibrium with Kaolinite + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (uS/cm, 25 oC) = 0 + Density (g/cm3) = 0.99704 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength = 1.229e-007 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.131e-007 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.394e-008 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -9.74 + Iterations = 6 + Total H = 1.110125e+002 + Total O = 5.550624e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.013e-007 1.012e-007 -6.995 -6.995 -0.000 -4.14 + H+ 1.000e-007 1.000e-007 -7.000 -7.000 -0.000 0.00 + H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07 +Al 2.638e-008 + Al(OH)4- 2.421e-008 2.420e-008 -7.616 -7.616 -0.000 (0) + Al(OH)3 1.284e-009 1.284e-009 -8.891 -8.891 0.000 (0) + Al(OH)2+ 8.719e-010 8.715e-010 -9.060 -9.060 -0.000 (0) + AlOH+2 1.114e-011 1.112e-011 -10.953 -10.954 -0.001 -27.81 + Al+3 1.124e-013 1.119e-013 -12.949 -12.951 -0.002 -44.55 +H(0) 1.416e-025 + H2 7.079e-026 7.079e-026 -25.150 -25.150 0.000 28.61 +K 1.000e-008 + K+ 1.000e-008 1.000e-008 -8.000 -8.000 -0.000 8.98 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -42.080 -42.080 0.000 30.40 +Si 6.392e-006 + H4SiO4 6.383e-006 6.383e-006 -5.195 -5.195 0.000 52.08 + H3SiO4- 9.415e-009 9.411e-009 -8.026 -8.026 -0.000 27.94 + H2SiO4-2 6.412e-015 6.402e-015 -14.193 -14.194 -0.001 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 + Chalcedony -1.64 -5.20 -3.55 SiO2 + Gibbsite -0.00 8.05 8.05 Al(OH)3 + H2(g) -22.05 -25.15 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + K-feldspar -9.41 -8.54 0.88 KAlSi3O8 + K-mica -5.41 7.56 12.97 KAl3Si3O10(OH)2 + K_H -1.00 -1.00 0.00 KH + Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 + O2(g) -39.19 -42.08 -2.89 O2 + Quartz -1.21 -5.20 -3.98 SiO2 + SiO2(a) -2.48 -5.20 -2.71 SiO2 + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 12. +------------------------------------- + +------------------------------- +End of Run after 1.759 Seconds. +------------------------------- + diff --git a/phreeqc3-examples/examples_pc/ex6A-B.sel b/phreeqc3-examples/examples_pc/ex6A-B.sel new file mode 100644 index 00000000..6a7e5ff9 --- /dev/null +++ b/phreeqc3-examples/examples_pc/ex6A-B.sel @@ -0,0 +1,22 @@ + sim state soln dist_x time step pH pe la_K+ la_H+ la_H4SiO4 Gibbsite d_Gibbsite Kaolinite d_Kaolinite K-mica d_K-mica K-feldspar d_K-feldspar si_Gibbsite si_Kaolinite si_K-mica si_K-feldspar + 1 i_soln 1 -99 -99 -99 6.99738 4 -1.0000e+003 -6.9974e+000 -1.0000e+003 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 -999.9990 -999.9990 -999.9990 -999.9990 + 2 react 1 -99 0 1 7.00369 10.3683 -7.5756e+000 -7.0037e+000 -7.0990e+000 1.0000e+001 -2.6579e-008 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 -0.0000 -3.8080 -10.6919 -14.6949 + 3 react 1 -99 0 1 8.20884 9.16278 -5.6626e+000 -8.2088e+000 -5.1950e+000 1.7849e-006 1.7849e-006 1.0000e+001 -2.1784e-006 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000 0.0000 -1.8618 -5.8648 + 4 react 1 -99 0 1 9.10706 8.26458 -4.6991e+000 -9.1071e+000 -4.4650e+000 0.0000e+000 0.0000e+000 9.7604e-006 9.7604e-006 1.0000e+001 -2.0101e-005 0.0000e+000 0.0000e+000 -0.7300 -0.0000 -0.0000 -2.5429 + 5 react 1 -99 0 1 9.38811 7.98355 -3.9009e+000 -9.3881e+000 -3.5533e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 6.3616e-005 6.3616e-005 9.9998e+000 -1.9091e-004 -2.0015 -0.7195 0.0000 0.0000 + 6 react 1 -99 0 1 8.35063 9.02098 -5.5202e+000 -8.3506e+000 -5.1950e+000 1.0000e+001 -3.0245e-006 1.0000e+000 1.2397e-006 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000 -0.0000 -1.5776 -5.5806 + 7 react 1 -99 0 1 9.06827 -3.25856 -4.6603e+000 -9.0683e+000 -4.2503e+000 0.0000e+000 0.0000e+000 1.0000e+001 -3.2815e-005 1.0000e+000 1.0830e-005 0.0000e+000 0.0000e+000 -0.9448 -0.0000 -0.0000 -2.1135 + 8 react 1 -99 0 1 7.02917 -1.2503 -7.3981e+000 -7.0292e+000 -6.9215e+000 1.1996e-008 1.1996e-008 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000 -3.4530 -9.9565 -13.9595 + 8 react 1 -99 0 2 7.10321 10.7195 -7.0971e+000 -7.1032e+000 -6.6206e+000 4.7312e-008 4.7312e-008 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000 -2.8512 -8.6787 -12.6817 + 8 react 1 -99 0 3 7.2381 -1.23219 -6.7961e+000 -7.2381e+000 -6.3199e+000 1.1631e-007 1.1631e-007 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 -0.0000 -2.2497 -7.3406 -11.3436 + 8 react 1 -99 0 4 7.44792 -1.59012 -6.4952e+000 -7.4479e+000 -6.0195e+000 2.5047e-007 2.5047e-007 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 -0.0000 -1.6490 -5.9288 -9.9318 + 8 react 1 -99 0 5 7.71092 -2.00241 -6.1942e+000 -7.7109e+000 -5.7200e+000 5.1404e-007 5.1404e-007 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000 -1.0500 -4.4663 -8.4693 + 8 react 1 -99 0 6 7.89183 9.81356 -6.0005e+000 -7.8918e+000 -5.5278e+000 8.0972e-007 8.0972e-007 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000 -0.6657 -3.5152 -7.5182 + 8 react 1 -99 0 7 8.17443 9.60696 -5.6997e+000 -8.1744e+000 -5.2313e+000 1.6364e-006 1.6364e-006 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 -0.0000 -0.0727 -2.0422 -6.0452 + 8 react 1 -99 0 8 8.48037 -2.7668 -5.3990e+000 -8.4804e+000 -5.0859e+000 0.0000e+000 0.0000e+000 1.7143e-006 1.7143e-006 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 -0.1091 -0.0000 -1.3266 -5.1114 + 8 react 1 -99 0 9 8.77515 8.98492 -5.0983e+000 -8.7752e+000 -4.8164e+000 0.0000e+000 0.0000e+000 3.6971e-006 3.6971e-006 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 -0.3786 0.0000 -0.7312 -3.9771 + 8 react 1 -99 0 10 9.03134 -3.37462 -4.7979e+000 -9.0313e+000 -4.5510e+000 0.0000e+000 0.0000e+000 7.7032e-006 7.7032e-006 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 -0.6440 0.0000 -0.1746 -2.8896 + 8 react 1 -99 0 11 9.07064 8.46953 -4.6626e+000 -9.0706e+000 -4.2614e+000 0.0000e+000 0.0000e+000 6.2948e-007 6.2948e-007 1.0136e-005 1.0136e-005 0.0000e+000 0.0000e+000 -0.9336 -0.0000 0.0000 -2.1358 + 8 react 1 -99 0 12 9.22303 8.39577 -4.3726e+000 -9.2230e+000 -3.9885e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 2.1273e-005 2.1273e-005 0.0000e+000 0.0000e+000 -1.3540 -0.2950 0.0000 -1.2950 + 8 react 1 -99 0 13 9.30283 -3.51484 -4.1800e+000 -9.3028e+000 -3.8123e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 3.3294e-005 3.3294e-005 0.0000e+000 0.0000e+000 -1.6210 -0.4766 0.0000 -0.7610 + 8 react 1 -99 0 14 9.38811 8.43827 -3.9009e+000 -9.3881e+000 -3.5533e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 6.3616e-005 6.3616e-005 9.0932e-006 9.0932e-006 -2.0015 -0.7195 -0.0000 0.0000 diff --git a/phreeqc3-examples/examples_pc/ex6C.sel b/phreeqc3-examples/examples_pc/ex6C.sel new file mode 100644 index 00000000..628230f5 --- /dev/null +++ b/phreeqc3-examples/examples_pc/ex6C.sel @@ -0,0 +1,17 @@ + pH+log[K] log[H4SiO4] +-6.0002e+000 -1.2524e+001 +-1.8975e+000 -8.4212e+000 +-8.5318e-001 -7.3798e+000 + 3.5642e-001 -6.3763e+000 + 2.1790e+000 -5.3817e+000 + 4.1326e+000 -4.6001e+000 + 5.2599e+000 -3.7183e+000 + 5.4872e+000 -3.5533e+000 + 8.0000e+000 -6.3924e+000 + 4.4080e+000 -5.1950e+000 + 4.4080e+000 -3.1935e+000 +-1.0000e+000 -4.9484e-001 + 8.0000e+000 -4.3909e+000 + 4.4080e+000 -3.1935e+000 + 4.4080e+000 -5.1950e+000 +-1.0000e+000 -5.1950e+000 diff --git a/phreeqc3-examples/examples_pc/ex7.out b/phreeqc3-examples/examples_pc/ex7.out new file mode 100644 index 00000000..5482c454 --- /dev/null +++ b/phreeqc3-examples/examples_pc/ex7.out @@ -0,0 +1,3088 @@ + Input file: ..\examples\ex7 + Output file: ex7.out +Database file: ..\database\phreeqc.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Example 7.--Organic decomposition with fixed-pressure and + fixed-volume gas phases + SOLUTION_MASTER_SPECIES + N(-3) NH4+ 0.0 N + SOLUTION_SPECIES + NH4+ = NH3 + H+ + log_k -9.252 + delta_h 12.48 kcal + analytical_expression 0.6322 -0.001225 -2835.76 + NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O + log_k 119.077 + delta_h -187.055 kcal + gamma 2.5000 0.0000 + PHASES + NH3(g) + NH3 = NH3 + log_k 1.770 + delta_h -8.170 kcal + SOLUTION 1 + EQUILIBRIUM_PHASES 1 + Calcite + CO2(g) -1.5 + SAVE solution 1 + SELECTED_OUTPUT + reset false + file ex7.sel + simulation true + state true + reaction true + si CO2(g) CH4(g) N2(g) NH3(g) + gases CO2(g) CH4(g) N2(g) NH3(g) + END +----- +TITLE +----- + + Example 7.--Organic decomposition with fixed-pressure and + fixed-volume gas phases + +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Pure water + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 4.000 + Specific Conductance (uS/cm, 25 oC) = 0 + Density (g/cm3) = 0.99704 + Volume (L) = 1.00297 + Activity of water = 1.000 + Ionic strength = 1.007e-007 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.217e-009 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -1.217e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60 + Iterations = 0 + Total H = 1.110124e+002 + Total O = 5.550622e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.013e-007 1.012e-007 -6.995 -6.995 -0.000 -4.14 + H+ 1.001e-007 1.000e-007 -7.000 -7.000 -0.000 0.00 + H2O 5.551e+001 1.000e+000 1.744 0.000 0.000 18.07 +H(0) 1.416e-025 + H2 7.079e-026 7.079e-026 -25.150 -25.150 0.000 28.61 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -42.080 -42.080 0.000 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + H2(g) -22.05 -25.15 -3.10 H2 + H2O(g) -1.50 0.00 1.50 H2O + O2(g) -39.19 -42.08 -2.89 O2 + + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +CO2(g) -1.50 -2.96 -1.46 1.000e+001 9.996e+000 -3.604e-003 +Calcite 0.00 -8.48 -8.48 1.000e+001 9.997e+000 -2.519e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 6.124e-003 6.123e-003 + Ca 2.519e-003 2.519e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.966 Charge balance + pe = -1.244 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 458 + Density (g/cm3) = 0.99739 + Volume (L) = 1.00333 + Activity of water = 1.000 + Ionic strength = 7.331e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 5.038e-003 + Total CO2 (mol/kg) = 6.124e-003 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 17 + Total H = 1.110124e+002 + Total O = 5.552098e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 1.172e-007 1.082e-007 -6.931 -6.966 -0.035 0.00 + OH- 1.025e-007 9.354e-008 -6.989 -7.029 -0.040 -4.05 + H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07 +C(-4) 4.494e-025 + CH4 4.494e-025 4.501e-025 -24.347 -24.347 0.001 32.22 +C(4) 6.124e-003 + HCO3- 4.915e-003 4.504e-003 -2.308 -2.346 -0.038 24.66 + CO2 1.094e-003 1.096e-003 -2.961 -2.960 0.001 30.26 + CaHCO3+ 1.063e-004 9.750e-005 -3.974 -4.011 -0.037 9.71 + CaCO3 5.555e-006 5.565e-006 -5.255 -5.255 0.001 -14.60 + CO3-2 2.768e-006 1.952e-006 -5.558 -5.709 -0.152 -4.16 +Ca 2.519e-003 + Ca+2 2.407e-003 1.697e-003 -2.618 -2.770 -0.152 -17.97 + CaHCO3+ 1.063e-004 9.750e-005 -3.974 -4.011 -0.037 9.71 + CaCO3 5.555e-006 5.565e-006 -5.255 -5.255 0.001 -14.60 + CaOH+ 2.847e-009 2.602e-009 -8.546 -8.585 -0.039 (0) +H(0) 5.083e-015 + H2 2.541e-015 2.546e-015 -14.595 -14.594 0.001 28.61 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -63.192 -63.192 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Aragonite -0.14 -8.48 -8.34 CaCO3 + Calcite 0.00 -8.48 -8.48 CaCO3 + CH4(g) -21.50 -24.35 -2.84 CH4 + CO2(g) -1.50 -2.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. + H2(g) -11.49 -14.59 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + O2(g) -60.30 -63.19 -2.89 O2 + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + + USE solution 1 + GAS_PHASE 1 Fixed-pressure gas phase + fixed_pressure + pressure 1.1 + CO2(g) 0.0 + CH4(g) 0.0 + N2(g) 0.0 + H2O(g) 0.0 + REACTION 1 + CH2O(NH3)0.07 1.0 + 1. 2. 3. 4. 8. 16. 32 64. 125. 250. 500. 1000. mmol + USER_GRAPH 1 Example 7 + -headings Fixed_Pressure: CH4 CO2 N2 H2O + -chart_title "Gas Composition" + -axis_titles "Organic matter reacted, in millimoles" "Log(Partial pressure, in atmospheres)" "Volume, in liters" + -axis_scale x_axis 1 1e3 auto auto log + -axis_scale y_axis -5.0 1.0 1 1 + -connect_simulations false + -start + 10 IF GAS("CH4(g)") < 1e-10 THEN GOTO 100 + 20 mM_OM = RXN * 1e3 + 30 PLOT_XY -10, -10, line_width = 0, symbol_size = 0 + 40 PLOT_XY mM_OM, SI("CH4(g)"), color = Black, symbol = XCross + 50 PLOT_XY mM_OM, SI("CO2(g)"), color = Red, symbol = XCross + 60 PLOT_XY mM_OM, SI("N2(g)"), color = Teal, symbol = XCross + 70 PLOT_XY mM_OM, SI("H2O(g)"), color = Blue, symbol = XCross + 100 REM end of program + -end + USER_GRAPH 2 Example 7 + -headings Fixed_P:...Pressure Fixed_P:...Volume + -chart_title "Total Gas Pressure and Volume" + -axis_titles "Organic matter reacted, in millimoles" "Log(Pressure, in atmospheres)" "Volume, in liters" + -axis_scale x_axis 1 1e3 auto auto log + -axis_scale y_axis -5.0 1.0 1 1 + -axis_scale y2_axis 1e-3 1e5 auto auto log + -connect_simulations false + -start + 10 IF GAS("CH4(g)") < 1e-10 THEN GOTO 100 + 20 mM_OM = RXN * 1e3 + 30 moles = (GAS("CH4(g)") + GAS("CO2(g)") + GAS("N2(g)") + GAS("H2O(g)")) + 40 vol = moles * 0.08207 * TK / 1.1 + 50 PLOT_XY mM_OM, LOG10(1.1), color = Magenta, symbol = XCross + 60 PLOT_XY mM_OM, vol, color = Cyan, symbol = XCross, y_axis = 2 + 100 REM end of program + -end + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 1. +Using gas phase 1. Fixed-pressure gas phase +Using reaction 1. + +Reaction 1. + + 1.000e-003 moles of the following reaction have been added: + + Relative + Reactant moles + + CH2O(NH3)0.07 1.00000 + + Relative + Element moles + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 + +----------------Fixed-pressure gas phase 1 dissolved completely---------------- + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 7.124e-003 7.123e-003 + Ca 2.519e-003 2.519e-003 + N 7.000e-005 7.000e-005 + +----------------------------Description of solution---------------------------- + + pH = 6.829 Charge balance + pe = -3.719 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 461 + Density (g/cm3) = 0.99739 + Volume (L) = 1.00341 + Activity of water = 1.000 + Ionic strength = 7.401e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 5.108e-003 + Total CO2 (mol/kg) = 6.624e-003 + Temperature (deg C) = 25.00 + Pressure (atm) = 1.10 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 12 + Total H = 1.110146e+002 + Total O = 5.552198e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 1.608e-007 1.484e-007 -6.794 -6.829 -0.035 0.00 + OH- 7.477e-008 6.820e-008 -7.126 -7.166 -0.040 -4.05 + H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 18.07 +C(-4) 5.001e-004 + CH4 5.001e-004 5.009e-004 -3.301 -3.300 0.001 32.22 +C(4) 6.624e-003 + HCO3- 4.988e-003 4.569e-003 -2.302 -2.340 -0.038 24.67 + CO2 1.522e-003 1.525e-003 -2.818 -2.817 0.001 30.26 + CaHCO3+ 1.077e-004 9.876e-005 -3.968 -4.005 -0.038 9.71 + CaCO3 4.103e-006 4.110e-006 -5.387 -5.386 0.001 -14.60 + CO3-2 2.051e-006 1.444e-006 -5.688 -5.840 -0.152 -4.15 +Ca 2.519e-003 + Ca+2 2.407e-003 1.694e-003 -2.618 -2.771 -0.153 -17.97 + CaHCO3+ 1.077e-004 9.876e-005 -3.968 -4.005 -0.038 9.71 + CaCO3 4.103e-006 4.110e-006 -5.387 -5.386 0.001 -14.60 + CaOH+ 2.074e-009 1.894e-009 -8.683 -8.723 -0.039 (0) +H(0) 8.547e-010 + H2 4.273e-010 4.281e-010 -9.369 -9.368 0.001 28.61 +N(-3) 6.986e-005 + NH4+ 6.962e-005 6.335e-005 -4.157 -4.198 -0.041 (0) + NH3 2.429e-007 2.433e-007 -6.615 -6.614 0.001 (0) +N(0) 1.388e-007 + N2 6.938e-008 6.950e-008 -7.159 -7.158 0.001 29.29 +N(3) 0.000e+000 + NO2- 0.000e+000 0.000e+000 -62.352 -62.393 -0.040 25.02 +N(5) 0.000e+000 + NO3- 0.000e+000 0.000e+000 -84.704 -84.745 -0.040 29.58 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -73.644 -73.643 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Aragonite -0.28 -8.61 -8.34 CaCO3 + Calcite -0.13 -8.61 -8.48 CaCO3 + CH4(g) -0.46 -3.30 -2.84 CH4 + CO2(g) -1.36 -2.82 -1.46 CO2 + H2(g) -6.27 -9.37 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -3.98 -7.16 -3.18 N2 + NH3(g) -8.38 -6.61 1.77 NH3 + O2(g) -70.75 -73.64 -2.89 O2 + + +Reaction step 2. + +Using solution 1. Solution after simulation 1. +Using gas phase 1. Fixed-pressure gas phase +Using reaction 1. + +Reaction 1. + + 2.000e-003 moles of the following reaction have been added: + + Relative + Reactant moles + + CH2O(NH3)0.07 1.00000 + + Relative + Element moles + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 + +----------------Fixed-pressure gas phase 1 dissolved completely---------------- + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 8.124e-003 8.123e-003 + Ca 2.519e-003 2.519e-003 + N 1.400e-004 1.400e-004 + +----------------------------Description of solution---------------------------- + + pH = 6.727 Charge balance + pe = -3.642 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 463 + Density (g/cm3) = 0.99739 + Volume (L) = 1.00349 + Activity of water = 1.000 + Ionic strength = 7.470e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 5.178e-003 + Total CO2 (mol/kg) = 7.124e-003 + Temperature (deg C) = 25.00 + Pressure (atm) = 1.10 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 13 + Total H = 1.110169e+002 + Total O = 5.552298e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 2.034e-007 1.876e-007 -6.692 -6.727 -0.035 0.00 + OH- 5.916e-008 5.394e-008 -7.228 -7.268 -0.040 -4.05 + H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 18.07 +C(-4) 1.000e-003 + CH4 1.000e-003 1.002e-003 -3.000 -2.999 0.001 32.22 +C(4) 7.124e-003 + HCO3- 5.059e-003 4.632e-003 -2.296 -2.334 -0.038 24.67 + CO2 1.951e-003 1.954e-003 -2.710 -2.709 0.001 30.26 + CaHCO3+ 1.090e-004 9.996e-005 -3.962 -4.000 -0.038 9.71 + CaCO3 3.285e-006 3.290e-006 -5.484 -5.483 0.001 -14.60 + CO3-2 1.647e-006 1.158e-006 -5.783 -5.936 -0.153 -4.15 +Ca 2.519e-003 + Ca+2 2.407e-003 1.691e-003 -2.619 -2.772 -0.153 -17.97 + CaHCO3+ 1.090e-004 9.996e-005 -3.962 -4.000 -0.038 9.71 + CaCO3 3.285e-006 3.290e-006 -5.484 -5.483 0.001 -14.60 + CaOH+ 1.638e-009 1.496e-009 -8.786 -8.825 -0.039 (0) +H(0) 9.552e-010 + H2 4.776e-010 4.784e-010 -9.321 -9.320 0.001 28.61 +N(-3) 1.398e-004 + NH4+ 1.394e-004 1.268e-004 -3.856 -3.897 -0.041 (0) + NH3 3.844e-007 3.850e-007 -6.415 -6.414 0.001 (0) +N(0) 2.490e-007 + N2 1.245e-007 1.247e-007 -6.905 -6.904 0.001 29.29 +N(3) 0.000e+000 + NO2- 0.000e+000 0.000e+000 -62.400 -62.440 -0.041 25.02 +N(5) 0.000e+000 + NO3- 0.000e+000 0.000e+000 -84.800 -84.840 -0.041 29.58 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -73.741 -73.740 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Aragonite -0.37 -8.71 -8.34 CaCO3 + Calcite -0.23 -8.71 -8.48 CaCO3 + CH4(g) -0.16 -3.00 -2.84 CH4 + CO2(g) -1.25 -2.71 -1.46 CO2 + H2(g) -6.22 -9.32 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -3.73 -6.90 -3.18 N2 + NH3(g) -8.18 -6.41 1.77 NH3 + O2(g) -70.85 -73.74 -2.89 O2 + + +Reaction step 3. + +Using solution 1. Solution after simulation 1. +Using gas phase 1. Fixed-pressure gas phase +Using reaction 1. + +Reaction 1. + + 3.000e-003 moles of the following reaction have been added: + + Relative + Reactant moles + + CH2O(NH3)0.07 1.00000 + + Relative + Element moles + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 1.10 atmospheres (Peng-Robinson calculation) + Gas volume: 1.76e-003 liters + Molar volume: 2.22e+001 liters/mole + P * Vm / RT: 0.99727 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CH4(g) -0.00 9.991e-001 0.998 0.000e+000 7.201e-005 7.201e-005 +CO2(g) -1.16 6.906e-002 0.994 0.000e+000 4.977e-006 4.977e-006 +H2O(g) -1.50 3.157e-002 0.995 0.000e+000 2.275e-006 2.275e-006 +N2(g) -3.59 2.586e-004 1.000 0.000e+000 1.864e-008 1.864e-008 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 9.047e-003 9.046e-003 + Ca 2.519e-003 2.519e-003 + N 2.100e-004 2.100e-004 + +----------------------------Description of solution---------------------------- + + pH = 6.647 Charge balance + pe = -3.571 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 466 + Density (g/cm3) = 0.99740 + Volume (L) = 1.00356 + Activity of water = 1.000 + Ionic strength = 7.539e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 5.248e-003 + Total CO2 (mol/kg) = 7.619e-003 + Temperature (deg C) = 25.00 + Pressure (atm) = 1.10 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 17 + Total H = 1.110188e+002 + Total O = 5.552397e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 2.444e-007 2.254e-007 -6.612 -6.647 -0.035 0.00 + OH- 4.926e-008 4.490e-008 -7.307 -7.348 -0.040 -4.05 + H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 18.07 +C(-4) 1.428e-003 + CH4 1.428e-003 1.431e-003 -2.845 -2.844 0.001 32.22 +C(4) 7.619e-003 + HCO3- 5.129e-003 4.695e-003 -2.290 -2.328 -0.038 24.67 + CO2 2.375e-003 2.380e-003 -2.624 -2.624 0.001 30.26 + CaHCO3+ 1.103e-004 1.011e-004 -3.957 -3.995 -0.038 9.71 + CaCO3 2.766e-006 2.771e-006 -5.558 -5.557 0.001 -14.60 + CO3-2 1.391e-006 9.770e-007 -5.857 -6.010 -0.153 -4.15 +Ca 2.519e-003 + Ca+2 2.406e-003 1.688e-003 -2.619 -2.773 -0.154 -17.96 + CaHCO3+ 1.103e-004 1.011e-004 -3.957 -3.995 -0.038 9.71 + CaCO3 2.766e-006 2.771e-006 -5.558 -5.557 0.001 -14.60 + CaOH+ 1.362e-009 1.243e-009 -8.866 -8.906 -0.040 (0) +H(0) 9.940e-010 + H2 4.970e-010 4.979e-010 -9.304 -9.303 0.001 28.61 +N(-3) 2.096e-004 + NH4+ 2.091e-004 1.902e-004 -3.680 -3.721 -0.041 (0) + NH3 4.800e-007 4.808e-007 -6.319 -6.318 0.001 (0) +N(0) 3.444e-007 + N2 1.722e-007 1.725e-007 -6.764 -6.763 0.001 29.29 +N(3) 0.000e+000 + NO2- 0.000e+000 0.000e+000 -62.435 -62.475 -0.041 25.02 +N(5) 0.000e+000 + NO3- 0.000e+000 0.000e+000 -84.852 -84.893 -0.041 29.58 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -73.775 -73.774 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Aragonite -0.45 -8.78 -8.34 CaCO3 + Calcite -0.30 -8.78 -8.48 CaCO3 + CH4(g) -0.00 -2.84 -2.84 CH4 Pressure 1.0 atm, phi 0.998. + CO2(g) -1.16 -2.62 -1.46 CO2 Pressure 0.1 atm, phi 0.994. + H2(g) -6.20 -9.30 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.995. + N2(g) -3.59 -6.76 -3.18 N2 Pressure 0.0 atm, phi 1.000. + NH3(g) -8.09 -6.32 1.77 NH3 + O2(g) -70.88 -73.77 -2.89 O2 + + +Reaction step 4. + +Using solution 1. Solution after simulation 1. +Using gas phase 1. Fixed-pressure gas phase +Using reaction 1. + +Reaction 1. + + 4.000e-003 moles of the following reaction have been added: + + Relative + Reactant moles + + CH2O(NH3)0.07 1.00000 + + Relative + Element moles + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 1.10 atmospheres (Peng-Robinson calculation) + Gas volume: 1.45e-002 liters + Molar volume: 2.22e+001 liters/mole + P * Vm / RT: 0.99723 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CH4(g) -0.01 9.877e-001 0.998 0.000e+000 5.885e-004 5.885e-004 +CO2(g) -1.10 8.032e-002 0.994 0.000e+000 4.786e-005 4.786e-005 +H2O(g) -1.50 3.157e-002 0.995 0.000e+000 1.881e-005 1.881e-005 +N2(g) -3.41 3.926e-004 1.000 0.000e+000 2.340e-007 2.340e-007 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 9.487e-003 9.487e-003 + Ca 2.519e-003 2.519e-003 + N 2.795e-004 2.795e-004 + +----------------------------Description of solution---------------------------- + + pH = 6.587 Charge balance + pe = -3.502 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 469 + Density (g/cm3) = 0.99741 + Volume (L) = 1.00359 + Activity of water = 1.000 + Ionic strength = 7.606e-003 + Mass of water (kg) = 9.999e-001 + Total alkalinity (eq/kg) = 5.317e-003 + Total CO2 (mol/kg) = 8.076e-003 + Temperature (deg C) = 25.00 + Pressure (atm) = 1.10 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 17 + Total H = 1.110189e+002 + Total O = 5.552487e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 2.807e-007 2.587e-007 -6.552 -6.587 -0.035 0.00 + OH- 4.293e-008 3.912e-008 -7.367 -7.408 -0.040 -4.05 + H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 18.07 +C(-4) 1.412e-003 + CH4 1.412e-003 1.414e-003 -2.850 -2.849 0.001 32.22 +C(4) 8.076e-003 + HCO3- 5.198e-003 4.757e-003 -2.284 -2.323 -0.039 24.67 + CO2 2.762e-003 2.767e-003 -2.559 -2.558 0.001 30.26 + CaHCO3+ 1.116e-004 1.023e-004 -3.952 -3.990 -0.038 9.72 + CaCO3 2.437e-006 2.441e-006 -5.613 -5.612 0.001 -14.60 + CO3-2 1.229e-006 8.623e-007 -5.910 -6.064 -0.154 -4.15 +Ca 2.519e-003 + Ca+2 2.405e-003 1.685e-003 -2.619 -2.773 -0.154 -17.96 + CaHCO3+ 1.116e-004 1.023e-004 -3.952 -3.990 -0.038 9.72 + CaCO3 2.437e-006 2.441e-006 -5.613 -5.612 0.001 -14.60 + CaOH+ 1.184e-009 1.081e-009 -8.926 -8.966 -0.040 (0) +H(0) 9.544e-010 + H2 4.772e-010 4.781e-010 -9.321 -9.321 0.001 28.61 +N(-3) 2.790e-004 + NH4+ 2.785e-004 2.531e-004 -3.555 -3.597 -0.042 (0) + NH3 5.565e-007 5.574e-007 -6.255 -6.254 0.001 (0) +N(0) 5.230e-007 + N2 2.615e-007 2.620e-007 -6.583 -6.582 0.001 29.29 +N(3) 0.000e+000 + NO2- 0.000e+000 0.000e+000 -62.377 -62.418 -0.041 25.02 +N(5) 0.000e+000 + NO3- 0.000e+000 0.000e+000 -84.777 -84.818 -0.041 29.58 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -73.740 -73.739 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Aragonite -0.50 -8.84 -8.34 CaCO3 + Calcite -0.36 -8.84 -8.48 CaCO3 + CH4(g) -0.01 -2.85 -2.84 CH4 Pressure 1.0 atm, phi 0.998. + CO2(g) -1.10 -2.56 -1.46 CO2 Pressure 0.1 atm, phi 0.994. + H2(g) -6.22 -9.32 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.995. + N2(g) -3.41 -6.58 -3.18 N2 Pressure 0.0 atm, phi 1.000. + NH3(g) -8.02 -6.25 1.77 NH3 + O2(g) -70.85 -73.74 -2.89 O2 + + +Reaction step 5. + +Using solution 1. Solution after simulation 1. +Using gas phase 1. Fixed-pressure gas phase +Using reaction 1. + +Reaction 1. + + 8.000e-003 moles of the following reaction have been added: + + Relative + Reactant moles + + CH2O(NH3)0.07 1.00000 + + Relative + Element moles + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 1.10 atmospheres (Peng-Robinson calculation) + Gas volume: 6.84e-002 liters + Molar volume: 2.22e+001 liters/mole + P * Vm / RT: 0.99711 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CH4(g) -0.02 9.455e-001 0.998 0.000e+000 2.651e-003 2.651e-003 +CO2(g) -0.91 1.219e-001 0.994 0.000e+000 3.418e-004 3.418e-004 +H2O(g) -1.50 3.158e-002 0.995 0.000e+000 8.855e-005 8.855e-005 +N2(g) -2.98 1.042e-003 1.000 0.000e+000 2.922e-006 2.922e-006 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.113e-002 1.113e-002 + Ca 2.519e-003 2.519e-003 + N 5.542e-004 5.542e-004 + +----------------------------Description of solution---------------------------- + + pH = 6.428 Charge balance + pe = -3.317 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 479 + Density (g/cm3) = 0.99744 + Volume (L) = 1.00371 + Activity of water = 1.000 + Ionic strength = 7.872e-003 + Mass of water (kg) = 9.999e-001 + Total alkalinity (eq/kg) = 5.591e-003 + Total CO2 (mol/kg) = 9.779e-003 + Temperature (deg C) = 25.00 + Pressure (atm) = 1.10 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 17 + Total H = 1.110193e+002 + Total O = 5.552821e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 4.058e-007 3.737e-007 -6.392 -6.428 -0.036 0.00 + OH- 2.977e-008 2.708e-008 -7.526 -7.567 -0.041 -4.05 + H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 18.07 +C(-4) 1.351e-003 + CH4 1.351e-003 1.354e-003 -2.869 -2.868 0.001 32.22 +C(4) 9.779e-003 + HCO3- 5.469e-003 4.998e-003 -2.262 -2.301 -0.039 24.67 + CO2 4.192e-003 4.199e-003 -2.378 -2.377 0.001 30.26 + CaHCO3+ 1.166e-004 1.067e-004 -3.933 -3.972 -0.039 9.72 + CaCO3 1.760e-006 1.764e-006 -5.754 -5.754 0.001 -14.60 + CO3-2 8.993e-007 6.273e-007 -6.046 -6.203 -0.156 -4.14 +Ca 2.519e-003 + Ca+2 2.401e-003 1.674e-003 -2.620 -2.776 -0.157 -17.96 + CaHCO3+ 1.166e-004 1.067e-004 -3.933 -3.972 -0.039 9.72 + CaCO3 1.760e-006 1.764e-006 -5.754 -5.754 0.001 -14.60 + CaOH+ 8.155e-010 7.431e-010 -9.089 -9.129 -0.040 (0) +H(0) 8.505e-010 + H2 4.253e-010 4.260e-010 -9.371 -9.371 0.001 28.61 +N(-3) 5.528e-004 + NH4+ 5.520e-004 5.009e-004 -3.258 -3.300 -0.042 (0) + NH3 7.626e-007 7.640e-007 -6.118 -6.117 0.001 (0) +N(0) 1.388e-006 + N2 6.940e-007 6.952e-007 -6.159 -6.158 0.001 29.29 +N(3) 0.000e+000 + NO2- 0.000e+000 0.000e+000 -62.249 -62.291 -0.042 25.02 +N(5) 0.000e+000 + NO3- 0.000e+000 0.000e+000 -84.599 -84.640 -0.042 29.58 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -73.640 -73.639 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Aragonite -0.64 -8.98 -8.34 CaCO3 + Calcite -0.50 -8.98 -8.48 CaCO3 + CH4(g) -0.03 -2.87 -2.84 CH4 Pressure 0.9 atm, phi 0.998. + CO2(g) -0.92 -2.38 -1.46 CO2 Pressure 0.1 atm, phi 0.994. + H2(g) -6.27 -9.37 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.995. + N2(g) -2.98 -6.16 -3.18 N2 Pressure 0.0 atm, phi 1.000. + NH3(g) -7.89 -6.12 1.77 NH3 + O2(g) -70.75 -73.64 -2.89 O2 + + +Reaction step 6. + +Using solution 1. Solution after simulation 1. +Using gas phase 1. Fixed-pressure gas phase +Using reaction 1. + +Reaction 1. + + 1.600e-002 moles of the following reaction have been added: + + Relative + Reactant moles + + CH2O(NH3)0.07 1.00000 + + Relative + Element moles + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 1.10 atmospheres (Peng-Robinson calculation) + Gas volume: 1.88e-001 liters + Molar volume: 2.22e+001 liters/mole + P * Vm / RT: 0.99690 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CH4(g) -0.06 8.757e-001 0.998 0.000e+000 6.766e-003 6.766e-003 +CO2(g) -0.72 1.899e-001 0.994 0.000e+000 1.468e-003 1.468e-003 +H2O(g) -1.50 3.159e-002 0.994 0.000e+000 2.441e-004 2.441e-004 +N2(g) -2.55 2.827e-003 1.000 0.000e+000 2.185e-005 2.185e-005 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.389e-002 1.389e-002 + Ca 2.519e-003 2.519e-003 + N 1.076e-003 1.076e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.273 Charge balance + pe = -3.134 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 499 + Density (g/cm3) = 0.99750 + Volume (L) = 1.00392 + Activity of water = 1.000 + Ionic strength = 8.374e-003 + Mass of water (kg) = 9.999e-001 + Total alkalinity (eq/kg) = 6.111e-003 + Total CO2 (mol/kg) = 1.264e-002 + Temperature (deg C) = 25.00 + Pressure (atm) = 1.10 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 18 + Total H = 1.110202e+002 + Total O = 5.553380e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 5.808e-007 5.337e-007 -6.236 -6.273 -0.037 0.00 + OH- 2.090e-008 1.896e-008 -7.680 -7.722 -0.042 -4.04 + H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.07 +C(-4) 1.252e-003 + CH4 1.252e-003 1.254e-003 -2.903 -2.902 0.001 32.22 +C(4) 1.264e-002 + CO2 6.531e-003 6.543e-003 -2.185 -2.184 0.001 30.26 + HCO3- 5.980e-003 5.452e-003 -2.223 -2.263 -0.040 24.67 + CaHCO3+ 1.258e-004 1.149e-004 -3.900 -3.940 -0.040 9.72 + CaCO3 1.327e-006 1.329e-006 -5.877 -5.876 0.001 -14.60 + CO3-2 6.936e-007 4.792e-007 -6.159 -6.319 -0.161 -4.13 +Ca 2.519e-003 + Ca+2 2.392e-003 1.651e-003 -2.621 -2.782 -0.161 -17.95 + CaHCO3+ 1.258e-004 1.149e-004 -3.900 -3.940 -0.040 9.72 + CaCO3 1.327e-006 1.329e-006 -5.877 -5.876 0.001 -14.60 + CaOH+ 5.648e-010 5.134e-010 -9.248 -9.290 -0.041 (0) +H(0) 7.467e-010 + H2 3.734e-010 3.741e-010 -9.428 -9.427 0.001 28.61 +N(-3) 1.073e-003 + NH4+ 1.072e-003 9.696e-004 -2.970 -3.013 -0.043 (0) + NH3 1.033e-006 1.035e-006 -5.986 -5.985 0.001 (0) +N(0) 3.766e-006 + N2 1.883e-006 1.887e-006 -5.725 -5.724 0.001 29.29 +N(3) 0.000e+000 + NO2- 0.000e+000 0.000e+000 -62.101 -62.144 -0.043 25.02 +N(5) 0.000e+000 + NO3- 0.000e+000 0.000e+000 -84.394 -84.437 -0.043 29.59 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -73.527 -73.526 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Aragonite -0.77 -9.10 -8.34 CaCO3 + Calcite -0.62 -9.10 -8.48 CaCO3 + CH4(g) -0.06 -2.90 -2.84 CH4 Pressure 0.9 atm, phi 0.998. + CO2(g) -0.72 -2.18 -1.46 CO2 Pressure 0.2 atm, phi 0.994. + H2(g) -6.33 -9.43 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.994. + N2(g) -2.55 -5.72 -3.18 N2 Pressure 0.0 atm, phi 1.000. + NH3(g) -7.75 -5.98 1.77 NH3 + O2(g) -70.63 -73.53 -2.89 O2 + + +Reaction step 7. + +Using solution 1. Solution after simulation 1. +Using gas phase 1. Fixed-pressure gas phase +Using reaction 1. + +Reaction 1. + + 3.200e-002 moles of the following reaction have been added: + + Relative + Reactant moles + + CH2O(NH3)0.07 1.00000 + + Relative + Element moles + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 1.10 atmospheres (Peng-Robinson calculation) + Gas volume: 4.69e-001 liters + Molar volume: 2.22e+001 liters/mole + P * Vm / RT: 0.99663 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CH4(g) -0.11 7.800e-001 0.998 0.000e+000 1.500e-002 1.500e-002 +CO2(g) -0.55 2.806e-001 0.994 0.000e+000 5.397e-003 5.397e-003 +H2O(g) -1.50 3.161e-002 0.994 0.000e+000 6.079e-004 6.079e-004 +N2(g) -2.11 7.836e-003 1.000 0.000e+000 1.507e-004 1.507e-004 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.772e-002 1.772e-002 + Ca 2.519e-003 2.519e-003 + N 1.939e-003 1.939e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.159 Charge balance + pe = -2.993 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 531 + Density (g/cm3) = 0.99760 + Volume (L) = 1.00420 + Activity of water = 1.000 + Ionic strength = 9.201e-003 + Mass of water (kg) = 9.999e-001 + Total alkalinity (eq/kg) = 6.966e-003 + Total CO2 (mol/kg) = 1.661e-002 + Temperature (deg C) = 25.00 + Pressure (atm) = 1.10 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 20 + Total H = 1.110219e+002 + Total O = 5.554158e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 7.574e-007 6.938e-007 -6.121 -6.159 -0.038 0.00 + OH- 1.614e-008 1.459e-008 -7.792 -7.836 -0.044 -4.04 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.07 +C(-4) 1.115e-003 + CH4 1.115e-003 1.117e-003 -2.953 -2.952 0.001 32.22 +C(4) 1.661e-002 + CO2 9.646e-003 9.667e-003 -2.016 -2.015 0.001 30.26 + HCO3- 6.822e-003 6.196e-003 -2.166 -2.208 -0.042 24.68 + CaHCO3+ 1.405e-004 1.278e-004 -3.852 -3.894 -0.041 9.72 + CaCO3 1.135e-006 1.137e-006 -5.945 -5.944 0.001 -14.60 + CO3-2 6.156e-007 4.189e-007 -6.211 -6.378 -0.167 -4.12 +Ca 2.519e-003 + Ca+2 2.377e-003 1.617e-003 -2.624 -2.791 -0.168 -17.94 + CaHCO3+ 1.405e-004 1.278e-004 -3.852 -3.894 -0.041 9.72 + CaCO3 1.135e-006 1.137e-006 -5.945 -5.944 0.001 -14.60 + CaOH+ 4.270e-010 3.866e-010 -9.370 -9.413 -0.043 (0) +H(0) 6.578e-010 + H2 3.289e-010 3.296e-010 -9.483 -9.482 0.001 28.61 +N(-3) 1.928e-003 + NH4+ 1.927e-003 1.736e-003 -2.715 -2.760 -0.045 (0) + NH3 1.423e-006 1.426e-006 -5.847 -5.846 0.001 (0) +N(0) 1.044e-005 + N2 5.218e-006 5.229e-006 -5.282 -5.282 0.001 29.29 +N(3) 0.000e+000 + NO2- 0.000e+000 0.000e+000 -61.910 -61.954 -0.045 25.03 +N(5) 0.000e+000 + NO3- 0.000e+000 0.000e+000 -84.148 -84.193 -0.045 29.59 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -73.417 -73.416 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Aragonite -0.83 -9.17 -8.34 CaCO3 + Calcite -0.69 -9.17 -8.48 CaCO3 + CH4(g) -0.11 -2.95 -2.84 CH4 Pressure 0.8 atm, phi 0.998. + CO2(g) -0.55 -2.01 -1.46 CO2 Pressure 0.3 atm, phi 0.994. + H2(g) -6.38 -9.48 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.994. + N2(g) -2.11 -5.28 -3.18 N2 Pressure 0.0 atm, phi 1.000. + NH3(g) -7.62 -5.85 1.77 NH3 + O2(g) -70.52 -73.42 -2.89 O2 + + +Reaction step 8. + +Using solution 1. Solution after simulation 1. +Using gas phase 1. Fixed-pressure gas phase +Using reaction 1. + +Reaction 1. + + 6.400e-002 moles of the following reaction have been added: + + Relative + Reactant moles + + CH2O(NH3)0.07 1.00000 + + Relative + Element moles + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 1.10 atmospheres (Peng-Robinson calculation) + Gas volume: 1.13e+000 liters + Molar volume: 2.22e+001 liters/mole + P * Vm / RT: 0.99637 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CH4(g) -0.17 6.838e-001 0.998 0.000e+000 3.163e-002 3.163e-002 +CO2(g) -0.43 3.674e-001 0.994 0.000e+000 1.699e-002 1.699e-002 +H2O(g) -1.50 3.162e-002 0.993 0.000e+000 1.463e-003 1.463e-003 +N2(g) -1.76 1.724e-002 1.000 0.000e+000 7.973e-004 7.973e-004 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 2.150e-002 2.150e-002 + Ca 2.519e-003 2.519e-003 + N 2.886e-003 2.885e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.095 Charge balance + pe = -2.907 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 566 + Density (g/cm3) = 0.99769 + Volume (L) = 1.00448 + Activity of water = 1.000 + Ionic strength = 1.010e-002 + Mass of water (kg) = 9.999e-001 + Total alkalinity (eq/kg) = 7.901e-003 + Total CO2 (mol/kg) = 2.052e-002 + Temperature (deg C) = 25.00 + Pressure (atm) = 1.10 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 24 + Total H = 1.110244e+002 + Total O = 5.554953e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 8.800e-007 8.035e-007 -6.055 -6.095 -0.040 0.00 + OH- 1.400e-008 1.259e-008 -7.854 -7.900 -0.046 -4.03 + H2O 5.551e+001 9.995e-001 1.744 -0.000 0.000 18.07 +C(-4) 9.770e-004 + CH4 9.770e-004 9.792e-004 -3.010 -3.009 0.001 32.22 +C(4) 2.052e-002 + CO2 1.263e-002 1.266e-002 -1.899 -1.898 0.001 30.26 + HCO3- 7.741e-003 7.003e-003 -2.111 -2.155 -0.044 24.69 + CaHCO3+ 1.559e-004 1.413e-004 -3.807 -3.850 -0.043 9.72 + CaCO3 1.083e-006 1.086e-006 -5.965 -5.964 0.001 -14.60 + CO3-2 6.103e-007 4.088e-007 -6.214 -6.389 -0.174 -4.10 +Ca 2.519e-003 + Ca+2 2.362e-003 1.581e-003 -2.627 -2.801 -0.174 -17.93 + CaHCO3+ 1.559e-004 1.413e-004 -3.807 -3.850 -0.043 9.72 + CaCO3 1.083e-006 1.086e-006 -5.965 -5.964 0.001 -14.60 + CaOH+ 3.621e-010 3.264e-010 -9.441 -9.486 -0.045 (0) +H(0) 5.949e-010 + H2 2.975e-010 2.982e-010 -9.527 -9.526 0.001 28.61 +N(-3) 2.863e-003 + NH4+ 2.861e-003 2.565e-003 -2.543 -2.591 -0.047 (0) + NH3 1.815e-006 1.819e-006 -5.741 -5.740 0.001 (0) +N(0) 2.295e-005 + N2 1.148e-005 1.150e-005 -4.940 -4.939 0.001 29.29 +N(3) 0.000e+000 + NO2- 0.000e+000 0.000e+000 -61.735 -61.782 -0.047 25.03 +N(5) 0.000e+000 + NO3- 0.000e+000 0.000e+000 -83.930 -83.976 -0.047 29.60 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -73.330 -73.329 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Aragonite -0.85 -9.19 -8.34 CaCO3 + Calcite -0.71 -9.19 -8.48 CaCO3 + CH4(g) -0.17 -3.01 -2.84 CH4 Pressure 0.7 atm, phi 0.998. + CO2(g) -0.44 -1.90 -1.46 CO2 Pressure 0.4 atm, phi 0.994. + H2(g) -6.42 -9.53 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.993. + N2(g) -1.76 -4.94 -3.18 N2 Pressure 0.0 atm, phi 1.000. + NH3(g) -7.51 -5.74 1.77 NH3 + O2(g) -70.44 -73.33 -2.89 O2 + + +Reaction step 9. + +Using solution 1. Solution after simulation 1. +Using gas phase 1. Fixed-pressure gas phase +Using reaction 1. + +Reaction 1. + + 1.250e-001 moles of the following reaction have been added: + + Relative + Reactant moles + + CH2O(NH3)0.07 1.00000 + + Relative + Element moles + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 1.10 atmospheres (Peng-Robinson calculation) + Gas volume: 2.51e+000 liters + Molar volume: 2.22e+001 liters/mole + P * Vm / RT: 0.99620 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CH4(g) -0.21 6.187e-001 0.998 0.000e+000 6.361e-002 6.361e-002 +CO2(g) -0.37 4.240e-001 0.994 0.000e+000 4.359e-002 4.359e-002 +H2O(g) -1.50 3.163e-002 0.993 0.000e+000 3.251e-003 3.251e-003 +N2(g) -1.59 2.565e-002 1.001 0.000e+000 2.636e-003 2.636e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 2.393e-002 2.393e-002 + Ca 2.519e-003 2.519e-003 + N 3.477e-003 3.477e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.063 Charge balance + pe = -2.862 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 588 + Density (g/cm3) = 0.99775 + Volume (L) = 1.00468 + Activity of water = 0.999 + Ionic strength = 1.067e-002 + Mass of water (kg) = 9.999e-001 + Total alkalinity (eq/kg) = 8.481e-003 + Total CO2 (mol/kg) = 2.305e-002 + Temperature (deg C) = 25.00 + Pressure (atm) = 1.10 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 23 + Total H = 1.110278e+002 + Total O = 5.555556e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 9.498e-007 8.655e-007 -6.022 -6.063 -0.040 0.00 + OH- 1.303e-008 1.169e-008 -7.885 -7.932 -0.047 -4.03 + H2O 5.551e+001 9.995e-001 1.744 -0.000 0.000 18.07 +C(-4) 8.840e-004 + CH4 8.840e-004 8.861e-004 -3.054 -3.053 0.001 32.22 +C(4) 2.305e-002 + CO2 1.457e-002 1.461e-002 -1.837 -1.835 0.001 30.26 + HCO3- 8.312e-003 7.502e-003 -2.080 -2.125 -0.045 24.69 + CaHCO3+ 1.652e-004 1.493e-004 -3.782 -3.826 -0.044 9.73 + CaCO3 1.063e-006 1.066e-006 -5.973 -5.972 0.001 -14.60 + CO3-2 6.126e-007 4.065e-007 -6.213 -6.391 -0.178 -4.08 +Ca 2.519e-003 + Ca+2 2.353e-003 1.560e-003 -2.628 -2.807 -0.178 -17.92 + CaHCO3+ 1.652e-004 1.493e-004 -3.782 -3.826 -0.044 9.73 + CaCO3 1.063e-006 1.066e-006 -5.973 -5.972 0.001 -14.60 + CaOH+ 3.325e-010 2.990e-010 -9.478 -9.524 -0.046 (0) +H(0) 5.598e-010 + H2 2.799e-010 2.806e-010 -9.553 -9.552 0.001 28.61 +N(-3) 3.443e-003 + NH4+ 3.441e-003 3.077e-003 -2.463 -2.512 -0.049 (0) + NH3 2.021e-006 2.026e-006 -5.694 -5.693 0.001 (0) +N(0) 3.415e-005 + N2 1.708e-005 1.712e-005 -4.768 -4.767 0.001 29.29 +N(3) 0.000e+000 + NO2- 0.000e+000 0.000e+000 -61.640 -61.688 -0.048 25.03 +N(5) 0.000e+000 + NO3- 0.000e+000 0.000e+000 -83.809 -83.856 -0.048 29.60 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -73.278 -73.277 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Aragonite -0.86 -9.20 -8.34 CaCO3 + Calcite -0.72 -9.20 -8.48 CaCO3 + CH4(g) -0.21 -3.05 -2.84 CH4 Pressure 0.6 atm, phi 0.998. + CO2(g) -0.38 -1.84 -1.46 CO2 Pressure 0.4 atm, phi 0.994. + H2(g) -6.45 -9.55 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.993. + N2(g) -1.59 -4.77 -3.18 N2 Pressure 0.0 atm, phi 1.001. + NH3(g) -7.46 -5.69 1.77 NH3 + O2(g) -70.38 -73.28 -2.89 O2 + + +Reaction step 10. + +Using solution 1. Solution after simulation 1. +Using gas phase 1. Fixed-pressure gas phase +Using reaction 1. + +Reaction 1. + + 2.500e-001 moles of the following reaction have been added: + + Relative + Reactant moles + + CH2O(NH3)0.07 1.00000 + + Relative + Element moles + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 1.10 atmospheres (Peng-Robinson calculation) + Gas volume: 5.42e+000 liters + Molar volume: 2.22e+001 liters/mole + P * Vm / RT: 0.99611 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CH4(g) -0.24 5.813e-001 0.998 0.000e+000 1.293e-001 1.293e-001 +CO2(g) -0.34 4.563e-001 0.994 0.000e+000 1.015e-001 1.015e-001 +H2O(g) -1.50 3.163e-002 0.993 0.000e+000 7.038e-003 7.038e-003 +N2(g) -1.51 3.083e-002 1.001 0.000e+000 6.860e-003 6.860e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 2.528e-002 2.528e-002 + Ca 2.519e-003 2.519e-003 + N 3.780e-003 3.780e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.045 Charge balance + pe = -2.837 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 599 + Density (g/cm3) = 0.99778 + Volume (L) = 1.00482 + Activity of water = 0.999 + Ionic strength = 1.095e-002 + Mass of water (kg) = 9.999e-001 + Total alkalinity (eq/kg) = 8.777e-003 + Total CO2 (mol/kg) = 2.445e-002 + Temperature (deg C) = 25.00 + Pressure (atm) = 1.10 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 21 + Total H = 1.110335e+002 + Total O = 5.556092e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 9.895e-007 9.009e-007 -6.005 -6.045 -0.041 0.00 + OH- 1.253e-008 1.123e-008 -7.902 -7.950 -0.048 -4.03 + H2O 5.551e+001 9.995e-001 1.744 -0.000 0.000 18.07 +C(-4) 8.304e-004 + CH4 8.304e-004 8.325e-004 -3.081 -3.080 0.001 32.22 +C(4) 2.445e-002 + CO2 1.568e-002 1.572e-002 -1.805 -1.804 0.001 30.26 + HCO3- 8.603e-003 7.756e-003 -2.065 -2.110 -0.045 24.70 + CaHCO3+ 1.698e-004 1.534e-004 -3.770 -3.814 -0.044 9.73 + CaCO3 1.049e-006 1.051e-006 -5.979 -5.978 0.001 -14.60 + CO3-2 6.113e-007 4.038e-007 -6.214 -6.394 -0.180 -4.08 +Ca 2.519e-003 + Ca+2 2.348e-003 1.550e-003 -2.629 -2.810 -0.180 -17.91 + CaHCO3+ 1.698e-004 1.534e-004 -3.770 -3.814 -0.044 9.73 + CaCO3 1.049e-006 1.051e-006 -5.979 -5.978 0.001 -14.60 + CaOH+ 3.178e-010 2.854e-010 -9.498 -9.545 -0.047 (0) +H(0) 5.410e-010 + H2 2.705e-010 2.712e-010 -9.568 -9.567 0.001 28.61 +N(-3) 3.739e-003 + NH4+ 3.737e-003 3.337e-003 -2.427 -2.477 -0.049 (0) + NH3 2.106e-006 2.111e-006 -5.677 -5.675 0.001 (0) +N(0) 4.106e-005 + N2 2.053e-005 2.058e-005 -4.688 -4.687 0.001 29.29 +N(3) 0.000e+000 + NO2- 0.000e+000 0.000e+000 -61.595 -61.643 -0.048 25.04 +N(5) 0.000e+000 + NO3- 0.000e+000 0.000e+000 -83.749 -83.797 -0.048 29.60 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -73.248 -73.247 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Aragonite -0.87 -9.20 -8.34 CaCO3 + Calcite -0.72 -9.20 -8.48 CaCO3 + CH4(g) -0.24 -3.08 -2.84 CH4 Pressure 0.6 atm, phi 0.998. + CO2(g) -0.34 -1.80 -1.46 CO2 Pressure 0.5 atm, phi 0.994. + H2(g) -6.47 -9.57 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.993. + N2(g) -1.51 -4.69 -3.18 N2 Pressure 0.0 atm, phi 1.001. + NH3(g) -7.45 -5.68 1.77 NH3 + O2(g) -70.35 -73.25 -2.89 O2 + + +Reaction step 11. + +Using solution 1. Solution after simulation 1. +Using gas phase 1. Fixed-pressure gas phase +Using reaction 1. + +Reaction 1. + + 5.000e-001 moles of the following reaction have been added: + + Relative + Reactant moles + + CH2O(NH3)0.07 1.00000 + + Relative + Element moles + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 1.10 atmospheres (Peng-Robinson calculation) + Gas volume: 1.13e+001 liters + Molar volume: 2.22e+001 liters/mole + P * Vm / RT: 0.99606 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CH4(g) -0.25 5.622e-001 0.998 0.000e+000 2.609e-001 2.609e-001 +CO2(g) -0.33 4.726e-001 0.994 0.000e+000 2.193e-001 2.193e-001 +H2O(g) -1.50 3.164e-002 0.993 0.000e+000 1.468e-002 1.468e-002 +N2(g) -1.48 3.349e-002 1.001 0.000e+000 1.554e-002 1.554e-002 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 2.596e-002 2.596e-002 + Ca 2.519e-003 2.519e-003 + N 3.923e-003 3.923e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.037 Charge balance + pe = -2.825 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 604 + Density (g/cm3) = 0.99780 + Volume (L) = 1.00497 + Activity of water = 0.999 + Ionic strength = 1.109e-002 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 8.915e-003 + Total CO2 (mol/kg) = 2.515e-002 + Temperature (deg C) = 25.00 + Pressure (atm) = 1.10 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 25 + Total H = 1.110446e+002 + Total O = 5.556770e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 1.010e-006 9.192e-007 -5.996 -6.037 -0.041 0.00 + OH- 1.229e-008 1.101e-008 -7.910 -7.958 -0.048 -4.03 + H2O 5.551e+001 9.995e-001 1.744 -0.000 0.000 18.07 +C(-4) 8.032e-004 + CH4 8.032e-004 8.052e-004 -3.095 -3.094 0.001 32.22 +C(4) 2.515e-002 + CO2 1.624e-002 1.628e-002 -1.789 -1.788 0.001 30.26 + HCO3- 8.739e-003 7.874e-003 -2.059 -2.104 -0.045 24.70 + CaHCO3+ 1.720e-004 1.552e-004 -3.765 -3.809 -0.044 9.73 + CaCO3 1.040e-006 1.043e-006 -5.983 -5.982 0.001 -14.60 + CO3-2 6.095e-007 4.018e-007 -6.215 -6.396 -0.181 -4.08 +Ca 2.519e-003 + Ca+2 2.346e-003 1.545e-003 -2.630 -2.811 -0.181 -17.91 + CaHCO3+ 1.720e-004 1.552e-004 -3.765 -3.809 -0.044 9.73 + CaCO3 1.040e-006 1.043e-006 -5.983 -5.982 0.001 -14.60 + CaOH+ 3.106e-010 2.788e-010 -9.508 -9.555 -0.047 (0) +H(0) 5.318e-010 + H2 2.659e-010 2.666e-010 -9.575 -9.574 0.001 28.61 +N(-3) 3.878e-003 + NH4+ 3.876e-003 3.459e-003 -2.412 -2.461 -0.049 (0) + NH3 2.139e-006 2.144e-006 -5.670 -5.669 0.001 (0) +N(0) 4.460e-005 + N2 2.230e-005 2.236e-005 -4.652 -4.651 0.001 29.29 +N(3) 0.000e+000 + NO2- 0.000e+000 0.000e+000 -61.574 -61.623 -0.049 25.04 +N(5) 0.000e+000 + NO3- 0.000e+000 0.000e+000 -83.720 -83.769 -0.049 29.60 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -73.233 -73.232 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Aragonite -0.87 -9.21 -8.34 CaCO3 + Calcite -0.73 -9.21 -8.48 CaCO3 + CH4(g) -0.25 -3.09 -2.84 CH4 Pressure 0.6 atm, phi 0.998. + CO2(g) -0.33 -1.79 -1.46 CO2 Pressure 0.5 atm, phi 0.994. + H2(g) -6.47 -9.57 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.993. + N2(g) -1.47 -4.65 -3.18 N2 Pressure 0.0 atm, phi 1.001. + NH3(g) -7.44 -5.67 1.77 NH3 + O2(g) -70.34 -73.23 -2.89 O2 + + +Reaction step 12. + +Using solution 1. Solution after simulation 1. +Using gas phase 1. Fixed-pressure gas phase +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CH2O(NH3)0.07 1.00000 + + Relative + Element moles + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 1.10 atmospheres (Peng-Robinson calculation) + Gas volume: 2.31e+001 liters + Molar volume: 2.22e+001 liters/mole + P * Vm / RT: 0.99604 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CH4(g) -0.26 5.527e-001 0.998 0.000e+000 5.240e-001 5.240e-001 +CO2(g) -0.32 4.808e-001 0.994 0.000e+000 4.558e-001 4.558e-001 +H2O(g) -1.50 3.164e-002 0.993 0.000e+000 2.999e-002 2.999e-002 +N2(g) -1.46 3.481e-002 1.001 0.000e+000 3.300e-002 3.300e-002 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 2.629e-002 2.629e-002 + Ca 2.518e-003 2.519e-003 + N 3.991e-003 3.991e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.032 Charge balance + pe = -2.818 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 606 + Density (g/cm3) = 0.99780 + Volume (L) = 1.00519 + Activity of water = 0.999 + Ionic strength = 1.115e-002 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 8.981e-003 + Total CO2 (mol/kg) = 2.550e-002 + Temperature (deg C) = 25.00 + Pressure (atm) = 1.10 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 25 + Total H = 1.110665e+002 + Total O = 5.557929e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 1.021e-006 9.285e-007 -5.991 -6.032 -0.041 0.00 + OH- 1.217e-008 1.090e-008 -7.915 -7.963 -0.048 -4.03 + H2O 5.551e+001 9.994e-001 1.744 -0.000 0.000 18.07 +C(-4) 7.896e-004 + CH4 7.896e-004 7.916e-004 -3.103 -3.101 0.001 32.22 +C(4) 2.550e-002 + CO2 1.652e-002 1.656e-002 -1.782 -1.781 0.001 30.26 + HCO3- 8.803e-003 7.930e-003 -2.055 -2.101 -0.045 24.70 + CaHCO3+ 1.730e-004 1.561e-004 -3.762 -3.807 -0.045 9.73 + CaCO3 1.035e-006 1.038e-006 -5.985 -5.984 0.001 -14.60 + CO3-2 6.083e-007 4.006e-007 -6.216 -6.397 -0.181 -4.08 +Ca 2.518e-003 + Ca+2 2.344e-003 1.543e-003 -2.630 -2.812 -0.182 -17.91 + CaHCO3+ 1.730e-004 1.561e-004 -3.762 -3.807 -0.045 9.73 + CaCO3 1.035e-006 1.038e-006 -5.985 -5.984 0.001 -14.60 + CaOH+ 3.071e-010 2.756e-010 -9.513 -9.560 -0.047 (0) +H(0) 5.273e-010 + H2 2.636e-010 2.643e-010 -9.579 -9.578 0.001 28.61 +N(-3) 3.944e-003 + NH4+ 3.942e-003 3.517e-003 -2.404 -2.454 -0.050 (0) + NH3 2.153e-006 2.158e-006 -5.667 -5.666 0.001 (0) +N(0) 4.636e-005 + N2 2.318e-005 2.324e-005 -4.635 -4.634 0.001 29.29 +N(3) 0.000e+000 + NO2- 0.000e+000 0.000e+000 -61.565 -61.613 -0.049 25.04 +N(5) 0.000e+000 + NO3- 0.000e+000 0.000e+000 -83.707 -83.756 -0.049 29.60 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -73.226 -73.225 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Aragonite -0.87 -9.21 -8.34 CaCO3 + Calcite -0.73 -9.21 -8.48 CaCO3 + CH4(g) -0.26 -3.10 -2.84 CH4 Pressure 0.6 atm, phi 0.998. + CO2(g) -0.32 -1.78 -1.46 CO2 Pressure 0.5 atm, phi 0.994. + H2(g) -6.48 -9.58 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.993. + N2(g) -1.46 -4.63 -3.18 N2 Pressure 0.0 atm, phi 1.001. + NH3(g) -7.44 -5.67 1.77 NH3 + O2(g) -70.33 -73.22 -2.89 O2 + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 3. +------------------------------------ + + USE solution 1 + USE reaction 1 + GAS_PHASE 1 Fixed volume gas phase + fixed_volume + volume 23.19 + CO2(g) 0.0 + CH4(g) 0.0 + N2(g) 0.0 + H2O(g) 0.0 + equilibrate 1 + USER_GRAPH 1 + -headings Fixed_Volume: CH4 CO2 N2 H2O + -start + 10 mM_OM = RXN * 1e3 + 20 PLOT_XY -10, -10, line_width = 0, symbol_size = 0 + 30 PLOT_XY mM_OM, SI("CH4(g)"), color = Black, symbol = Circle + 40 PLOT_XY mM_OM, SI("CO2(g)"), color = Red, symbol = Circle + 50 PLOT_XY mM_OM, SI("N2(g)"), color = Teal, symbol = Circle + 60 PLOT_XY mM_OM, SI("H2O(g)"), color = Blue, symbol = Circle, symbol_size = 5 + -end + USER_GRAPH 2 + -headings Fixed_V:...Pressure Fixed_V:...Volume + -start + 10 mM_OM = RXN * 1e3 + 20 tot_p = SR("CH4(g)") + SR("CO2(g)") + SR("N2(g)") + SR("H2O(g)") + 30 PLOT_XY mM_OM, LOG10(tot_p), color = Magenta, symbol = Circle + 40 PLOT_XY mM_OM, 23.19, color = Cyan, line_width = 1 symbol = Circle, y_axis = 2 + -end + END +-------------------------------------------------------- +Beginning of initial gas_phase-composition calculations. +-------------------------------------------------------- + +Gas_Phase 1. Fixed volume gas phase + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 0.06 atmospheres + Gas volume: 2.32e+001 liters + Molar volume: 3.88e+002 liters/mole + + Moles in gas + ---------------------------------- +Component log P P Initial Final Delta + +CH4(g) -21.50 3.135e-022 2.972e-022 2.972e-022 0.000e+000 +CO2(g) -1.50 3.162e-002 2.997e-002 2.997e-002 0.000e+000 +H2O(g) -1.50 3.141e-002 2.977e-002 2.977e-002 0.000e+000 +N2(g) -99.99 0.000e+000 0.000e+000 0.000e+000 0.000e+000 + +WARNING: While initializing gas phase composition by equilibrating: + Found definitions of gas' critical temperature and pressure. + Going to use Peng-Robinson in subsequent calculations. + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. Solution after simulation 1. +Using gas phase 1. Gas phase after simulation 3. +Using reaction 1. + +Reaction 1. + + 1.000e-003 moles of the following reaction have been added: + + Relative + Reactant moles + + CH2O(NH3)0.07 1.00000 + + Relative + Element moles + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 0.06 atmospheres (Peng-Robinson calculation) + Gas volume: 2.32e+001 liters + Molar volume: 3.81e+002 liters/mole + P * Vm / RT: 0.99943 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CH4(g) -3.26 5.529e-004 1.000 2.972e-022 5.243e-004 5.243e-004 +CO2(g) -1.49 3.208e-002 1.000 2.997e-002 3.042e-002 4.560e-004 +H2O(g) -1.50 3.144e-002 0.999 2.977e-002 2.982e-002 4.337e-005 +N2(g) -4.45 3.529e-005 1.000 0.000e+000 3.347e-005 3.347e-005 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 6.143e-003 6.143e-003 + Ca 2.519e-003 2.519e-003 + N 3.065e-006 3.065e-006 + +----------------------------Description of solution---------------------------- + + pH = 6.960 Charge balance + pe = -3.518 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 458 + Density (g/cm3) = 0.99734 + Volume (L) = 1.00338 + Activity of water = 1.000 + Ionic strength = 7.334e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 5.041e-003 + Total CO2 (mol/kg) = 6.142e-003 + Temperature (deg C) = 25.00 + Pressure (atm) = 0.06 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 24 + Total H = 1.110125e+002 + Total O = 5.552103e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 1.188e-007 1.097e-007 -6.925 -6.960 -0.035 0.00 + OH- 1.011e-007 9.227e-008 -6.995 -7.035 -0.040 -4.05 + H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07 +C(-4) 7.925e-007 + CH4 7.925e-007 7.939e-007 -6.101 -6.100 0.001 32.22 +C(4) 6.142e-003 + HCO3- 4.918e-003 4.507e-003 -2.308 -2.346 -0.038 24.66 + CO2 1.110e-003 1.112e-003 -2.955 -2.954 0.001 30.25 + CaHCO3+ 1.063e-004 9.755e-005 -3.973 -4.011 -0.037 9.71 + CaCO3 5.483e-006 5.492e-006 -5.261 -5.260 0.001 -14.61 + CO3-2 2.733e-006 1.927e-006 -5.563 -5.715 -0.152 -4.17 +Ca 2.519e-003 + Ca+2 2.407e-003 1.696e-003 -2.618 -2.770 -0.152 -17.98 + CaHCO3+ 1.063e-004 9.755e-005 -3.973 -4.011 -0.037 9.71 + CaCO3 5.483e-006 5.492e-006 -5.261 -5.260 0.001 -14.61 + CaOH+ 2.809e-009 2.567e-009 -8.552 -8.591 -0.039 (0) +H(0) 1.846e-010 + H2 9.228e-011 9.244e-011 -10.035 -10.034 0.001 28.61 +N(-3) 3.018e-006 + NH4+ 3.004e-006 2.735e-006 -5.522 -5.563 -0.041 (0) + NH3 1.419e-008 1.421e-008 -7.848 -7.847 0.001 (0) +N(0) 4.703e-008 + N2 2.351e-008 2.355e-008 -7.629 -7.628 0.001 29.29 +N(3) 0.000e+000 + NO2- 0.000e+000 0.000e+000 -61.458 -61.498 -0.040 25.02 +N(5) 0.000e+000 + NO3- 0.000e+000 0.000e+000 -83.144 -83.184 -0.040 29.58 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -72.313 -72.312 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 0 atm) + + Aragonite -0.15 -8.49 -8.34 CaCO3 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -3.26 -6.10 -2.84 CH4 Pressure 0.0 atm, phi 1.000. + CO2(g) -1.49 -2.95 -1.46 CO2 Pressure 0.0 atm, phi 1.000. + H2(g) -6.93 -10.03 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999. + N2(g) -4.45 -7.63 -3.18 N2 Pressure 0.0 atm, phi 1.000. + NH3(g) -9.62 -7.85 1.77 NH3 + O2(g) -69.42 -72.31 -2.89 O2 + + +Reaction step 2. + +Using solution 1. Solution after simulation 1. +Using gas phase 1. Gas phase after simulation 3. +Using reaction 1. + +Reaction 1. + + 2.000e-003 moles of the following reaction have been added: + + Relative + Reactant moles + + CH2O(NH3)0.07 1.00000 + + Relative + Element moles + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 0.07 atmospheres (Peng-Robinson calculation) + Gas volume: 2.32e+001 liters + Molar volume: 3.75e+002 liters/mole + P * Vm / RT: 0.99943 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CH4(g) -2.96 1.106e-003 1.000 2.972e-022 1.049e-003 1.049e-003 +CO2(g) -1.49 3.256e-002 1.000 2.997e-002 3.088e-002 9.115e-004 +H2O(g) -1.50 3.144e-002 0.999 2.977e-002 2.982e-002 4.367e-005 +N2(g) -4.15 7.081e-005 1.000 0.000e+000 6.716e-005 6.716e-005 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 6.163e-003 6.163e-003 + Ca 2.519e-003 2.519e-003 + N 5.688e-006 5.688e-006 + +----------------------------Description of solution---------------------------- + + pH = 6.954 Charge balance + pe = -3.548 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 458 + Density (g/cm3) = 0.99734 + Volume (L) = 1.00338 + Activity of water = 1.000 + Ionic strength = 7.336e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 5.044e-003 + Total CO2 (mol/kg) = 6.162e-003 + Temperature (deg C) = 25.00 + Pressure (atm) = 0.07 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 29 + Total H = 1.110126e+002 + Total O = 5.552112e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 1.206e-007 1.113e-007 -6.919 -6.954 -0.035 0.00 + OH- 9.969e-008 9.096e-008 -7.001 -7.041 -0.040 -4.05 + H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07 +C(-4) 1.585e-006 + CH4 1.585e-006 1.588e-006 -5.800 -5.799 0.001 32.22 +C(4) 6.162e-003 + HCO3- 4.921e-003 4.509e-003 -2.308 -2.346 -0.038 24.66 + CO2 1.126e-003 1.128e-003 -2.948 -2.948 0.001 30.25 + CaHCO3+ 1.064e-004 9.760e-005 -3.973 -4.011 -0.037 9.71 + CaCO3 5.408e-006 5.417e-006 -5.267 -5.266 0.001 -14.61 + CO3-2 2.696e-006 1.901e-006 -5.569 -5.721 -0.152 -4.17 +Ca 2.519e-003 + Ca+2 2.407e-003 1.696e-003 -2.618 -2.770 -0.152 -17.98 + CaHCO3+ 1.064e-004 9.760e-005 -3.973 -4.011 -0.037 9.71 + CaCO3 5.408e-006 5.417e-006 -5.267 -5.266 0.001 -14.61 + CaOH+ 2.769e-009 2.530e-009 -8.558 -8.597 -0.039 (0) +H(0) 2.187e-010 + H2 1.093e-010 1.095e-010 -9.961 -9.960 0.001 28.61 +N(-3) 5.594e-006 + NH4+ 5.568e-006 5.068e-006 -5.254 -5.295 -0.041 (0) + NH3 2.592e-008 2.596e-008 -7.586 -7.586 0.001 (0) +N(0) 9.437e-008 + N2 4.718e-008 4.726e-008 -7.326 -7.325 0.001 29.29 +N(3) 0.000e+000 + NO2- 0.000e+000 0.000e+000 -61.423 -61.463 -0.040 25.02 +N(5) 0.000e+000 + NO3- 0.000e+000 0.000e+000 -83.183 -83.223 -0.040 29.58 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -72.460 -72.459 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 0 atm) + + Aragonite -0.16 -8.49 -8.34 CaCO3 + Calcite -0.01 -8.49 -8.48 CaCO3 + CH4(g) -2.96 -5.80 -2.84 CH4 Pressure 0.0 atm, phi 1.000. + CO2(g) -1.49 -2.95 -1.46 CO2 Pressure 0.0 atm, phi 1.000. + H2(g) -6.86 -9.96 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999. + N2(g) -4.15 -7.33 -3.18 N2 Pressure 0.0 atm, phi 1.000. + NH3(g) -9.36 -7.59 1.77 NH3 + O2(g) -69.57 -72.46 -2.89 O2 + + +Reaction step 3. + +Using solution 1. Solution after simulation 1. +Using gas phase 1. Gas phase after simulation 3. +Using reaction 1. + +Reaction 1. + + 3.000e-003 moles of the following reaction have been added: + + Relative + Reactant moles + + CH2O(NH3)0.07 1.00000 + + Relative + Element moles + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 0.07 atmospheres (Peng-Robinson calculation) + Gas volume: 2.32e+001 liters + Molar volume: 3.69e+002 liters/mole + P * Vm / RT: 0.99943 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CH4(g) -2.78 1.659e-003 1.000 2.972e-022 1.573e-003 1.573e-003 +CO2(g) -1.48 3.304e-002 1.000 2.997e-002 3.134e-002 1.367e-003 +H2O(g) -1.50 3.144e-002 0.999 2.977e-002 2.982e-002 4.397e-005 +N2(g) -3.97 1.064e-004 1.000 0.000e+000 1.009e-004 1.009e-004 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 6.183e-003 6.183e-003 + Ca 2.519e-003 2.519e-003 + N 8.193e-006 8.193e-006 + +----------------------------Description of solution---------------------------- + + pH = 6.948 Charge balance + pe = -3.564 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 458 + Density (g/cm3) = 0.99735 + Volume (L) = 1.00338 + Activity of water = 1.000 + Ionic strength = 7.339e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 5.046e-003 + Total CO2 (mol/kg) = 6.181e-003 + Temperature (deg C) = 25.00 + Pressure (atm) = 0.07 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 28 + Total H = 1.110127e+002 + Total O = 5.552120e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 1.223e-007 1.128e-007 -6.913 -6.948 -0.035 0.00 + OH- 9.829e-008 8.969e-008 -7.007 -7.047 -0.040 -4.05 + H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07 +C(-4) 2.378e-006 + CH4 2.378e-006 2.382e-006 -5.624 -5.623 0.001 32.22 +C(4) 6.181e-003 + HCO3- 4.924e-003 4.512e-003 -2.308 -2.346 -0.038 24.66 + CO2 1.143e-003 1.145e-003 -2.942 -2.941 0.001 30.25 + CaHCO3+ 1.064e-004 9.765e-005 -3.973 -4.010 -0.037 9.71 + CaCO3 5.335e-006 5.344e-006 -5.273 -5.272 0.001 -14.61 + CO3-2 2.659e-006 1.875e-006 -5.575 -5.727 -0.152 -4.17 +Ca 2.519e-003 + Ca+2 2.407e-003 1.696e-003 -2.618 -2.770 -0.152 -17.98 + CaHCO3+ 1.064e-004 9.765e-005 -3.973 -4.010 -0.037 9.71 + CaCO3 5.335e-006 5.344e-006 -5.273 -5.272 0.001 -14.61 + CaOH+ 2.730e-009 2.495e-009 -8.564 -8.603 -0.039 (0) +H(0) 2.411e-010 + H2 1.206e-010 1.208e-010 -9.919 -9.918 0.001 28.61 +N(-3) 8.051e-006 + NH4+ 8.015e-006 7.296e-006 -5.096 -5.137 -0.041 (0) + NH3 3.678e-008 3.685e-008 -7.434 -7.434 0.001 (0) +N(0) 1.418e-007 + N2 7.089e-008 7.101e-008 -7.149 -7.149 0.001 29.29 +N(3) 0.000e+000 + NO2- 0.000e+000 0.000e+000 -61.405 -61.445 -0.040 25.02 +N(5) 0.000e+000 + NO3- 0.000e+000 0.000e+000 -83.207 -83.247 -0.040 29.58 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -72.545 -72.544 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 0 atm) + + Aragonite -0.16 -8.50 -8.34 CaCO3 + Calcite -0.02 -8.50 -8.48 CaCO3 + CH4(g) -2.78 -5.62 -2.84 CH4 Pressure 0.0 atm, phi 1.000. + CO2(g) -1.48 -2.94 -1.46 CO2 Pressure 0.0 atm, phi 1.000. + H2(g) -6.82 -9.92 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999. + N2(g) -3.97 -7.15 -3.18 N2 Pressure 0.0 atm, phi 1.000. + NH3(g) -9.20 -7.43 1.77 NH3 + O2(g) -69.65 -72.54 -2.89 O2 + + +Reaction step 4. + +Using solution 1. Solution after simulation 1. +Using gas phase 1. Gas phase after simulation 3. +Using reaction 1. + +Reaction 1. + + 4.000e-003 moles of the following reaction have been added: + + Relative + Reactant moles + + CH2O(NH3)0.07 1.00000 + + Relative + Element moles + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 0.07 atmospheres (Peng-Robinson calculation) + Gas volume: 2.32e+001 liters + Molar volume: 3.63e+002 liters/mole + P * Vm / RT: 0.99943 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CH4(g) -2.66 2.212e-003 1.000 2.972e-022 2.098e-003 2.098e-003 +CO2(g) -1.47 3.352e-002 1.000 2.997e-002 3.179e-002 1.823e-003 +H2O(g) -1.50 3.144e-002 0.999 2.977e-002 2.982e-002 4.427e-005 +N2(g) -3.85 1.420e-004 1.000 0.000e+000 1.347e-004 1.347e-004 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 6.203e-003 6.203e-003 + Ca 2.519e-003 2.519e-003 + N 1.064e-005 1.064e-005 + +----------------------------Description of solution---------------------------- + + pH = 6.942 Charge balance + pe = -3.572 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 458 + Density (g/cm3) = 0.99735 + Volume (L) = 1.00338 + Activity of water = 1.000 + Ionic strength = 7.341e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 5.048e-003 + Total CO2 (mol/kg) = 6.200e-003 + Temperature (deg C) = 25.00 + Pressure (atm) = 0.07 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 27 + Total H = 1.110128e+002 + Total O = 5.552129e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 1.240e-007 1.144e-007 -6.907 -6.942 -0.035 0.00 + OH- 9.693e-008 8.845e-008 -7.014 -7.053 -0.040 -4.05 + H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07 +C(-4) 3.171e-006 + CH4 3.171e-006 3.176e-006 -5.499 -5.498 0.001 32.22 +C(4) 6.200e-003 + HCO3- 4.926e-003 4.514e-003 -2.307 -2.345 -0.038 24.66 + CO2 1.159e-003 1.161e-003 -2.936 -2.935 0.001 30.25 + CaHCO3+ 1.065e-004 9.769e-005 -3.973 -4.010 -0.037 9.71 + CaCO3 5.263e-006 5.272e-006 -5.279 -5.278 0.001 -14.61 + CO3-2 2.624e-006 1.850e-006 -5.581 -5.733 -0.152 -4.17 +Ca 2.519e-003 + Ca+2 2.407e-003 1.696e-003 -2.618 -2.771 -0.152 -17.98 + CaHCO3+ 1.065e-004 9.769e-005 -3.973 -4.010 -0.037 9.71 + CaCO3 5.263e-006 5.272e-006 -5.279 -5.278 0.001 -14.61 + CaOH+ 2.692e-009 2.460e-009 -8.570 -8.609 -0.039 (0) +H(0) 2.582e-010 + H2 1.291e-010 1.293e-010 -9.889 -9.888 0.001 28.61 +N(-3) 1.045e-005 + NH4+ 1.040e-005 9.469e-006 -4.983 -5.024 -0.041 (0) + NH3 4.708e-008 4.716e-008 -7.327 -7.326 0.001 (0) +N(0) 1.893e-007 + N2 9.463e-008 9.479e-008 -7.024 -7.023 0.001 29.29 +N(3) 0.000e+000 + NO2- 0.000e+000 0.000e+000 -61.392 -61.433 -0.040 25.02 +N(5) 0.000e+000 + NO3- 0.000e+000 0.000e+000 -83.224 -83.264 -0.040 29.58 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -72.604 -72.603 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 0 atm) + + Aragonite -0.17 -8.50 -8.34 CaCO3 + Calcite -0.02 -8.50 -8.48 CaCO3 + CH4(g) -2.66 -5.50 -2.84 CH4 Pressure 0.0 atm, phi 1.000. + CO2(g) -1.47 -2.94 -1.46 CO2 Pressure 0.0 atm, phi 1.000. + H2(g) -6.79 -9.89 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999. + N2(g) -3.85 -7.02 -3.18 N2 Pressure 0.0 atm, phi 1.000. + NH3(g) -9.10 -7.33 1.77 NH3 + O2(g) -69.71 -72.60 -2.89 O2 + + +Reaction step 5. + +Using solution 1. Solution after simulation 1. +Using gas phase 1. Gas phase after simulation 3. +Using reaction 1. + +Reaction 1. + + 8.000e-003 moles of the following reaction have been added: + + Relative + Reactant moles + + CH2O(NH3)0.07 1.00000 + + Relative + Element moles + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 0.07 atmospheres (Peng-Robinson calculation) + Gas volume: 2.32e+001 liters + Molar volume: 3.42e+002 liters/mole + P * Vm / RT: 0.99943 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CH4(g) -2.35 4.425e-003 1.000 2.972e-022 4.196e-003 4.196e-003 +CO2(g) -1.45 3.544e-002 1.000 2.997e-002 3.361e-002 3.645e-003 +H2O(g) -1.50 3.144e-002 0.999 2.977e-002 2.982e-002 4.547e-005 +N2(g) -3.55 2.846e-004 1.000 0.000e+000 2.699e-004 2.699e-004 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 6.282e-003 6.282e-003 + Ca 2.519e-003 2.519e-003 + N 2.020e-005 2.020e-005 + +----------------------------Description of solution---------------------------- + + pH = 6.918 Charge balance + pe = -3.584 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 458 + Density (g/cm3) = 0.99735 + Volume (L) = 1.00339 + Activity of water = 1.000 + Ionic strength = 7.351e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 5.058e-003 + Total CO2 (mol/kg) = 6.276e-003 + Temperature (deg C) = 25.00 + Pressure (atm) = 0.07 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 26 + Total H = 1.110132e+002 + Total O = 5.552165e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 1.308e-007 1.207e-007 -6.883 -6.918 -0.035 0.00 + OH- 9.187e-008 8.382e-008 -7.037 -7.077 -0.040 -4.05 + H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.07 +C(-4) 6.342e-006 + CH4 6.342e-006 6.353e-006 -5.198 -5.197 0.001 32.22 +C(4) 6.276e-003 + HCO3- 4.936e-003 4.523e-003 -2.307 -2.345 -0.038 24.66 + CO2 1.226e-003 1.228e-003 -2.912 -2.911 0.001 30.25 + CaHCO3+ 1.067e-004 9.787e-005 -3.972 -4.009 -0.037 9.71 + CaCO3 4.997e-006 5.005e-006 -5.301 -5.301 0.001 -14.61 + CO3-2 2.492e-006 1.757e-006 -5.603 -5.755 -0.152 -4.16 +Ca 2.519e-003 + Ca+2 2.407e-003 1.696e-003 -2.618 -2.771 -0.152 -17.98 + CaHCO3+ 1.067e-004 9.787e-005 -3.972 -4.009 -0.037 9.71 + CaCO3 4.997e-006 5.005e-006 -5.301 -5.301 0.001 -14.61 + CaOH+ 2.551e-009 2.331e-009 -8.593 -8.632 -0.039 (0) +H(0) 3.028e-010 + H2 1.514e-010 1.517e-010 -9.820 -9.819 0.001 28.61 +N(-3) 1.982e-005 + NH4+ 1.974e-005 1.796e-005 -4.705 -4.746 -0.041 (0) + NH3 8.465e-008 8.479e-008 -7.072 -7.072 0.001 (0) +N(0) 3.793e-007 + N2 1.896e-007 1.899e-007 -6.722 -6.721 0.001 29.29 +N(3) 0.000e+000 + NO2- 0.000e+000 0.000e+000 -61.369 -61.409 -0.040 25.02 +N(5) 0.000e+000 + NO3- 0.000e+000 0.000e+000 -83.270 -83.310 -0.040 29.58 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -72.743 -72.742 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 0 atm) + + Aragonite -0.19 -8.53 -8.34 CaCO3 + Calcite -0.05 -8.53 -8.48 CaCO3 + CH4(g) -2.35 -5.20 -2.84 CH4 Pressure 0.0 atm, phi 1.000. + CO2(g) -1.45 -2.91 -1.46 CO2 Pressure 0.0 atm, phi 1.000. + H2(g) -6.72 -9.82 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999. + N2(g) -3.55 -6.72 -3.18 N2 Pressure 0.0 atm, phi 1.000. + NH3(g) -8.84 -7.07 1.77 NH3 + O2(g) -69.85 -72.74 -2.89 O2 + + +Reaction step 6. + +Using solution 1. Solution after simulation 1. +Using gas phase 1. Gas phase after simulation 3. +Using reaction 1. + +Reaction 1. + + 1.600e-002 moles of the following reaction have been added: + + Relative + Reactant moles + + CH2O(NH3)0.07 1.00000 + + Relative + Element moles + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 0.08 atmospheres (Peng-Robinson calculation) + Gas volume: 2.32e+001 liters + Molar volume: 3.05e+002 liters/mole + P * Vm / RT: 0.99942 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CH4(g) -2.05 8.850e-003 1.000 2.972e-022 8.393e-003 8.393e-003 +CO2(g) -1.41 3.929e-002 1.000 2.997e-002 3.726e-002 7.290e-003 +H2O(g) -1.50 3.145e-002 0.999 2.977e-002 2.982e-002 4.787e-005 +N2(g) -3.24 5.697e-004 1.000 0.000e+000 5.403e-004 5.403e-004 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 6.441e-003 6.441e-003 + Ca 2.519e-003 2.519e-003 + N 3.938e-005 3.938e-005 + +----------------------------Description of solution---------------------------- + + pH = 6.875 Charge balance + pe = -3.573 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 459 + Density (g/cm3) = 0.99735 + Volume (L) = 1.00341 + Activity of water = 1.000 + Ionic strength = 7.370e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 5.077e-003 + Total CO2 (mol/kg) = 6.428e-003 + Temperature (deg C) = 25.00 + Pressure (atm) = 0.08 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 25 + Total H = 1.110141e+002 + Total O = 5.552236e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 1.445e-007 1.333e-007 -6.840 -6.875 -0.035 0.00 + OH- 8.322e-008 7.592e-008 -7.080 -7.120 -0.040 -4.05 + H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 18.07 +C(-4) 1.268e-005 + CH4 1.268e-005 1.271e-005 -4.897 -4.896 0.001 32.22 +C(4) 6.428e-003 + HCO3- 4.956e-003 4.541e-003 -2.305 -2.343 -0.038 24.66 + CO2 1.359e-003 1.361e-003 -2.867 -2.866 0.001 30.25 + CaHCO3+ 1.071e-004 9.821e-005 -3.970 -4.008 -0.037 9.71 + CaCO3 4.542e-006 4.550e-006 -5.343 -5.342 0.001 -14.61 + CO3-2 2.267e-006 1.597e-006 -5.645 -5.797 -0.152 -4.16 +Ca 2.519e-003 + Ca+2 2.407e-003 1.695e-003 -2.618 -2.771 -0.152 -17.98 + CaHCO3+ 1.071e-004 9.821e-005 -3.970 -4.008 -0.037 9.71 + CaCO3 4.542e-006 4.550e-006 -5.343 -5.342 0.001 -14.61 + CaOH+ 2.310e-009 2.110e-009 -8.636 -8.676 -0.039 (0) +H(0) 3.509e-010 + H2 1.755e-010 1.758e-010 -9.756 -9.755 0.001 28.61 +N(-3) 3.862e-005 + NH4+ 3.847e-005 3.501e-005 -4.415 -4.456 -0.041 (0) + NH3 1.494e-007 1.497e-007 -6.826 -6.825 0.001 (0) +N(0) 7.592e-007 + N2 3.796e-007 3.802e-007 -6.421 -6.420 0.001 29.29 +N(3) 0.000e+000 + NO2- 0.000e+000 0.000e+000 -61.357 -61.397 -0.040 25.02 +N(5) 0.000e+000 + NO3- 0.000e+000 0.000e+000 -83.322 -83.362 -0.040 29.58 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -72.871 -72.870 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 0 atm) + + Aragonite -0.23 -8.57 -8.34 CaCO3 + Calcite -0.09 -8.57 -8.48 CaCO3 + CH4(g) -2.05 -4.90 -2.84 CH4 Pressure 0.0 atm, phi 1.000. + CO2(g) -1.41 -2.87 -1.46 CO2 Pressure 0.0 atm, phi 1.000. + H2(g) -6.65 -9.76 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999. + N2(g) -3.24 -6.42 -3.18 N2 Pressure 0.0 atm, phi 1.000. + NH3(g) -8.59 -6.82 1.77 NH3 + O2(g) -69.98 -72.87 -2.89 O2 + + +Reaction step 7. + +Using solution 1. Solution after simulation 1. +Using gas phase 1. Gas phase after simulation 3. +Using reaction 1. + +Reaction 1. + + 3.200e-002 moles of the following reaction have been added: + + Relative + Reactant moles + + CH2O(NH3)0.07 1.00000 + + Relative + Element moles + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 0.10 atmospheres (Peng-Robinson calculation) + Gas volume: 2.32e+001 liters + Molar volume: 2.51e+002 liters/mole + P * Vm / RT: 0.99938 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CH4(g) -1.75 1.770e-002 1.000 2.972e-022 1.679e-002 1.679e-002 +CO2(g) -1.33 4.697e-002 0.999 2.997e-002 4.455e-002 1.458e-002 +H2O(g) -1.50 3.145e-002 0.999 2.977e-002 2.983e-002 5.267e-005 +N2(g) -2.94 1.139e-003 1.000 0.000e+000 1.080e-003 1.080e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 6.760e-003 6.760e-003 + Ca 2.519e-003 2.519e-003 + N 8.002e-005 8.002e-005 + +----------------------------Description of solution---------------------------- + + pH = 6.801 Charge balance + pe = -3.527 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 461 + Density (g/cm3) = 0.99736 + Volume (L) = 1.00345 + Activity of water = 1.000 + Ionic strength = 7.410e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 5.116e-003 + Total CO2 (mol/kg) = 6.735e-003 + Temperature (deg C) = 25.00 + Pressure (atm) = 0.10 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 24 + Total H = 1.110159e+002 + Total O = 5.552377e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 1.713e-007 1.581e-007 -6.766 -6.801 -0.035 0.00 + OH- 7.019e-008 6.402e-008 -7.154 -7.194 -0.040 -4.05 + H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 18.07 +C(-4) 2.537e-005 + CH4 2.537e-005 2.541e-005 -4.596 -4.595 0.001 32.22 +C(4) 6.735e-003 + HCO3- 4.997e-003 4.577e-003 -2.301 -2.339 -0.038 24.66 + CO2 1.624e-003 1.627e-003 -2.789 -2.789 0.001 30.25 + CaHCO3+ 1.078e-004 9.892e-005 -3.967 -4.005 -0.038 9.71 + CaCO3 3.857e-006 3.864e-006 -5.414 -5.413 0.001 -14.61 + CO3-2 1.929e-006 1.358e-006 -5.715 -5.867 -0.152 -4.16 +Ca 2.519e-003 + Ca+2 2.407e-003 1.694e-003 -2.618 -2.771 -0.153 -17.97 + CaHCO3+ 1.078e-004 9.892e-005 -3.967 -4.005 -0.038 9.71 + CaCO3 3.857e-006 3.864e-006 -5.414 -5.413 0.001 -14.61 + CaOH+ 1.946e-009 1.778e-009 -8.711 -8.750 -0.039 (0) +H(0) 3.991e-010 + H2 1.996e-010 1.999e-010 -9.700 -9.699 0.001 28.61 +N(-3) 7.850e-005 + NH4+ 7.825e-005 7.120e-005 -4.107 -4.148 -0.041 (0) + NH3 2.562e-007 2.567e-007 -6.591 -6.591 0.001 (0) +N(0) 1.517e-006 + N2 7.587e-007 7.600e-007 -6.120 -6.119 0.001 29.29 +N(3) 0.000e+000 + NO2- 0.000e+000 0.000e+000 -61.364 -61.405 -0.040 25.02 +N(5) 0.000e+000 + NO3- 0.000e+000 0.000e+000 -83.385 -83.426 -0.040 29.58 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -72.982 -72.982 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 0 atm) + + Aragonite -0.30 -8.64 -8.34 CaCO3 + Calcite -0.16 -8.64 -8.48 CaCO3 + CH4(g) -1.75 -4.60 -2.84 CH4 Pressure 0.0 atm, phi 1.000. + CO2(g) -1.33 -2.79 -1.46 CO2 Pressure 0.0 atm, phi 0.999. + H2(g) -6.60 -9.70 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999. + N2(g) -2.94 -6.12 -3.18 N2 Pressure 0.0 atm, phi 1.000. + NH3(g) -8.36 -6.59 1.77 NH3 + O2(g) -70.09 -72.98 -2.89 O2 + + +Reaction step 8. + +Using solution 1. Solution after simulation 1. +Using gas phase 1. Gas phase after simulation 3. +Using reaction 1. + +Reaction 1. + + 6.400e-002 moles of the following reaction have been added: + + Relative + Reactant moles + + CH2O(NH3)0.07 1.00000 + + Relative + Element moles + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 0.13 atmospheres (Peng-Robinson calculation) + Gas volume: 2.32e+001 liters + Molar volume: 1.86e+002 liters/mole + P * Vm / RT: 0.99930 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CH4(g) -1.45 3.539e-002 1.000 2.972e-022 3.357e-002 3.357e-002 +CO2(g) -1.21 6.233e-002 0.999 2.997e-002 5.912e-002 2.915e-002 +H2O(g) -1.50 3.146e-002 0.999 2.977e-002 2.984e-002 6.225e-005 +N2(g) -2.64 2.271e-003 1.000 0.000e+000 2.154e-003 2.154e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 7.407e-003 7.407e-003 + Ca 2.519e-003 2.519e-003 + N 1.715e-004 1.715e-004 + +----------------------------Description of solution---------------------------- + + pH = 6.686 Charge balance + pe = -3.434 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 464 + Density (g/cm3) = 0.99737 + Volume (L) = 1.00353 + Activity of water = 1.000 + Ionic strength = 7.498e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 5.206e-003 + Total CO2 (mol/kg) = 7.356e-003 + Temperature (deg C) = 25.00 + Pressure (atm) = 0.13 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 25 + Total H = 1.110195e+002 + Total O = 5.552662e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 2.235e-007 2.061e-007 -6.651 -6.686 -0.035 0.00 + OH- 5.387e-008 4.911e-008 -7.269 -7.309 -0.040 -4.05 + H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 18.07 +C(-4) 5.071e-005 + CH4 5.071e-005 5.080e-005 -4.295 -4.294 0.001 32.22 +C(4) 7.356e-003 + HCO3- 5.087e-003 4.658e-003 -2.294 -2.332 -0.038 24.67 + CO2 2.155e-003 2.159e-003 -2.667 -2.666 0.001 30.25 + CaHCO3+ 1.096e-004 1.004e-004 -3.960 -3.998 -0.038 9.71 + CaCO3 3.005e-006 3.010e-006 -5.522 -5.521 0.001 -14.61 + CO3-2 1.508e-006 1.060e-006 -5.822 -5.975 -0.153 -4.16 +Ca 2.519e-003 + Ca+2 2.406e-003 1.690e-003 -2.619 -2.772 -0.153 -17.97 + CaHCO3+ 1.096e-004 1.004e-004 -3.960 -3.998 -0.038 9.71 + CaCO3 3.005e-006 3.010e-006 -5.522 -5.521 0.001 -14.61 + CaOH+ 1.490e-009 1.361e-009 -8.827 -8.866 -0.039 (0) +H(0) 4.422e-010 + H2 2.211e-010 2.215e-010 -9.655 -9.655 0.001 28.61 +N(-3) 1.685e-004 + NH4+ 1.681e-004 1.529e-004 -3.774 -3.816 -0.041 (0) + NH3 4.220e-007 4.227e-007 -6.375 -6.374 0.001 (0) +N(0) 3.026e-006 + N2 1.513e-006 1.516e-006 -5.820 -5.819 0.001 29.29 +N(3) 0.000e+000 + NO2- 0.000e+000 0.000e+000 -61.396 -61.437 -0.041 25.02 +N(5) 0.000e+000 + NO3- 0.000e+000 0.000e+000 -83.462 -83.502 -0.041 29.58 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -73.072 -73.071 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 0 atm) + + Aragonite -0.41 -8.75 -8.34 CaCO3 + Calcite -0.27 -8.75 -8.48 CaCO3 + CH4(g) -1.45 -4.29 -2.84 CH4 Pressure 0.0 atm, phi 1.000. + CO2(g) -1.21 -2.67 -1.46 CO2 Pressure 0.1 atm, phi 0.999. + H2(g) -6.55 -9.65 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999. + N2(g) -2.64 -5.82 -3.18 N2 Pressure 0.0 atm, phi 1.000. + NH3(g) -8.14 -6.37 1.77 NH3 + O2(g) -70.18 -73.07 -2.89 O2 + + +Reaction step 9. + +Using solution 1. Solution after simulation 1. +Using gas phase 1. Gas phase after simulation 3. +Using reaction 1. + +Reaction 1. + + 1.250e-001 moles of the following reaction have been added: + + Relative + Reactant moles + + CH2O(NH3)0.07 1.00000 + + Relative + Element moles + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 0.20 atmospheres (Peng-Robinson calculation) + Gas volume: 2.32e+001 liters + Molar volume: 1.24e+002 liters/mole + P * Vm / RT: 0.99910 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CH4(g) -1.16 6.909e-002 1.000 2.972e-022 6.554e-002 6.554e-002 +CO2(g) -1.04 9.158e-002 0.999 2.997e-002 8.688e-002 5.691e-002 +H2O(g) -1.50 3.147e-002 0.998 2.977e-002 2.986e-002 8.048e-005 +N2(g) -2.36 4.414e-003 1.000 0.000e+000 4.187e-003 4.187e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 8.667e-003 8.668e-003 + Ca 2.519e-003 2.519e-003 + N 3.757e-004 3.758e-004 + +----------------------------Description of solution---------------------------- + + pH = 6.535 Charge balance + pe = -3.298 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 472 + Density (g/cm3) = 0.99740 + Volume (L) = 1.00368 + Activity of water = 1.000 + Ionic strength = 7.694e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 5.407e-003 + Total CO2 (mol/kg) = 8.568e-003 + Temperature (deg C) = 25.00 + Pressure (atm) = 0.20 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 28 + Total H = 1.110263e+002 + Total O = 5.553208e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 3.164e-007 2.915e-007 -6.500 -6.535 -0.036 0.00 + OH- 3.812e-008 3.471e-008 -7.419 -7.460 -0.041 -4.05 + H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 18.07 +C(-4) 9.899e-005 + CH4 9.899e-005 9.916e-005 -4.004 -4.004 0.001 32.22 +C(4) 8.568e-003 + HCO3- 5.287e-003 4.836e-003 -2.277 -2.315 -0.039 24.67 + CO2 3.165e-003 3.170e-003 -2.500 -2.499 0.001 30.25 + CaHCO3+ 1.133e-004 1.037e-004 -3.946 -3.984 -0.038 9.71 + CaCO3 2.194e-006 2.197e-006 -5.659 -5.658 0.001 -14.60 + CO3-2 1.111e-006 7.780e-007 -5.954 -6.109 -0.155 -4.16 +Ca 2.519e-003 + Ca+2 2.403e-003 1.681e-003 -2.619 -2.774 -0.155 -17.97 + CaHCO3+ 1.133e-004 1.037e-004 -3.946 -3.984 -0.038 9.71 + CaCO3 2.194e-006 2.197e-006 -5.659 -5.658 0.001 -14.60 + CaOH+ 1.049e-009 9.570e-010 -8.979 -9.019 -0.040 (0) +H(0) 4.747e-010 + H2 2.374e-010 2.378e-010 -9.625 -9.624 0.001 28.61 +N(-3) 3.699e-004 + NH4+ 3.692e-004 3.354e-004 -3.433 -3.474 -0.042 (0) + NH3 6.545e-007 6.556e-007 -6.184 -6.183 0.001 (0) +N(0) 5.881e-006 + N2 2.940e-006 2.946e-006 -5.532 -5.531 0.001 29.29 +N(3) 0.000e+000 + NO2- 0.000e+000 0.000e+000 -61.448 -61.490 -0.041 25.02 +N(5) 0.000e+000 + NO3- 0.000e+000 0.000e+000 -83.545 -83.586 -0.041 29.58 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -73.133 -73.133 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 0 atm) + + Aragonite -0.55 -8.88 -8.34 CaCO3 + Calcite -0.40 -8.88 -8.48 CaCO3 + CH4(g) -1.16 -4.00 -2.84 CH4 Pressure 0.1 atm, phi 1.000. + CO2(g) -1.04 -2.50 -1.46 CO2 Pressure 0.1 atm, phi 0.999. + H2(g) -6.52 -9.62 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.998. + N2(g) -2.36 -5.53 -3.18 N2 Pressure 0.0 atm, phi 1.000. + NH3(g) -7.95 -6.18 1.77 NH3 + O2(g) -70.24 -73.13 -2.89 O2 + + +Reaction step 10. + +Using solution 1. Solution after simulation 1. +Using gas phase 1. Gas phase after simulation 3. +Using reaction 1. + +Reaction 1. + + 2.500e-001 moles of the following reaction have been added: + + Relative + Reactant moles + + CH2O(NH3)0.07 1.00000 + + Relative + Element moles + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 0.33 atmospheres (Peng-Robinson calculation) + Gas volume: 2.32e+001 liters + Molar volume: 7.41e+001 liters/mole + P * Vm / RT: 0.99866 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CH4(g) -0.86 1.381e-001 0.999 2.972e-022 1.310e-001 1.310e-001 +CO2(g) -0.82 1.514e-001 0.998 2.997e-002 1.437e-001 1.138e-001 +H2O(g) -1.50 3.150e-002 0.997 2.977e-002 2.989e-002 1.178e-004 +N2(g) -2.06 8.764e-003 1.000 0.000e+000 8.318e-003 8.318e-003 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.131e-002 1.131e-002 + Ca 2.518e-003 2.519e-003 + N 8.639e-004 8.640e-004 + +----------------------------Description of solution---------------------------- + + pH = 6.354 Charge balance + pe = -3.127 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 490 + Density (g/cm3) = 0.99746 + Volume (L) = 1.00398 + Activity of water = 1.000 + Ionic strength = 8.159e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 5.889e-003 + Total CO2 (mol/kg) = 1.112e-002 + Temperature (deg C) = 25.00 + Pressure (atm) = 0.33 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 29 + Total H = 1.110405e+002 + Total O = 5.554334e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 4.817e-007 4.430e-007 -6.317 -6.354 -0.036 0.00 + OH- 2.515e-008 2.284e-008 -7.600 -7.641 -0.042 -4.05 + H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000 18.07 +C(-4) 1.977e-004 + CH4 1.977e-004 1.981e-004 -3.704 -3.703 0.001 32.22 +C(4) 1.112e-002 + HCO3- 5.762e-003 5.259e-003 -2.239 -2.279 -0.040 24.67 + CO2 5.229e-003 5.239e-003 -2.282 -2.281 0.001 30.25 + CaHCO3+ 1.219e-004 1.114e-004 -3.914 -3.953 -0.039 9.72 + CaCO3 1.550e-006 1.553e-006 -5.810 -5.809 0.001 -14.60 + CO3-2 8.025e-007 5.567e-007 -6.096 -6.254 -0.159 -4.14 +Ca 2.518e-003 + Ca+2 2.395e-003 1.660e-003 -2.621 -2.780 -0.159 -17.96 + CaHCO3+ 1.219e-004 1.114e-004 -3.914 -3.953 -0.039 9.72 + CaCO3 1.550e-006 1.553e-006 -5.810 -5.809 0.001 -14.60 + CaOH+ 6.834e-010 6.218e-010 -9.165 -9.206 -0.041 (0) +H(0) 4.977e-010 + H2 2.489e-010 2.493e-010 -9.604 -9.603 0.001 28.61 +N(-3) 8.522e-004 + NH4+ 8.512e-004 7.712e-004 -3.070 -3.113 -0.043 (0) + NH3 9.902e-007 9.920e-007 -6.004 -6.003 0.001 (0) +N(0) 1.168e-005 + N2 5.838e-006 5.849e-006 -5.234 -5.233 0.001 29.29 +N(3) 0.000e+000 + NO2- 0.000e+000 0.000e+000 -61.511 -61.553 -0.042 25.02 +N(5) 0.000e+000 + NO3- 0.000e+000 0.000e+000 -83.628 -83.670 -0.042 29.59 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -73.175 -73.174 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 0 atm) + + Aragonite -0.70 -9.03 -8.34 CaCO3 + Calcite -0.55 -9.03 -8.48 CaCO3 + CH4(g) -0.86 -3.70 -2.84 CH4 Pressure 0.1 atm, phi 0.999. + CO2(g) -0.82 -2.28 -1.46 CO2 Pressure 0.2 atm, phi 0.998. + H2(g) -6.50 -9.60 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.997. + N2(g) -2.06 -5.23 -3.18 N2 Pressure 0.0 atm, phi 1.000. + NH3(g) -7.77 -6.00 1.77 NH3 + O2(g) -70.28 -73.17 -2.89 O2 + + +Reaction step 11. + +Using solution 1. Solution after simulation 1. +Using gas phase 1. Gas phase after simulation 3. +Using reaction 1. + +Reaction 1. + + 5.000e-001 moles of the following reaction have been added: + + Relative + Reactant moles + + CH2O(NH3)0.07 1.00000 + + Relative + Element moles + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 0.60 atmospheres (Peng-Robinson calculation) + Gas volume: 2.32e+001 liters + Molar volume: 4.10e+001 liters/mole + P * Vm / RT: 0.99774 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CH4(g) -0.56 2.758e-001 0.999 2.972e-022 2.620e-001 2.620e-001 +CO2(g) -0.57 2.709e-001 0.997 2.997e-002 2.574e-001 2.274e-001 +H2O(g) -1.50 3.154e-002 0.996 2.977e-002 2.997e-002 1.923e-004 +N2(g) -1.76 1.740e-002 1.000 0.000e+000 1.653e-002 1.653e-002 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 1.668e-002 1.669e-002 + Ca 2.518e-003 2.519e-003 + N 1.936e-003 1.937e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.172 Charge balance + pe = -2.951 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 530 + Density (g/cm3) = 0.99758 + Volume (L) = 1.00459 + Activity of water = 1.000 + Ionic strength = 9.183e-003 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 6.949e-003 + Total CO2 (mol/kg) = 1.629e-002 + Temperature (deg C) = 25.00 + Pressure (atm) = 0.60 + Electrical balance (eq) = -1.216e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 29 + Total H = 1.110690e+002 + Total O = 5.556594e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 7.350e-007 6.733e-007 -6.134 -6.172 -0.038 0.00 + OH- 1.663e-008 1.503e-008 -7.779 -7.823 -0.044 -4.04 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.07 +C(-4) 3.947e-004 + CH4 3.947e-004 3.955e-004 -3.404 -3.403 0.001 32.22 +C(4) 1.629e-002 + CO2 9.340e-003 9.359e-003 -2.030 -2.029 0.001 30.26 + HCO3- 6.804e-003 6.180e-003 -2.167 -2.209 -0.042 24.68 + CaHCO3+ 1.401e-004 1.275e-004 -3.854 -3.895 -0.041 9.72 + CaCO3 1.166e-006 1.169e-006 -5.933 -5.932 0.001 -14.60 + CO3-2 6.324e-007 4.304e-007 -6.199 -6.366 -0.167 -4.12 +Ca 2.518e-003 + Ca+2 2.377e-003 1.616e-003 -2.624 -2.791 -0.167 -17.94 + CaHCO3+ 1.401e-004 1.275e-004 -3.854 -3.895 -0.041 9.72 + CaCO3 1.166e-006 1.169e-006 -5.933 -5.932 0.001 -14.60 + CaOH+ 4.399e-010 3.983e-010 -9.357 -9.400 -0.043 (0) +H(0) 5.116e-010 + H2 2.558e-010 2.563e-010 -9.592 -9.591 0.001 28.61 +N(-3) 1.913e-003 + NH4+ 1.911e-003 1.722e-003 -2.719 -2.764 -0.045 (0) + NH3 1.454e-006 1.457e-006 -5.837 -5.836 0.001 (0) +N(0) 2.318e-005 + N2 1.159e-005 1.162e-005 -4.936 -4.935 0.001 29.29 +N(3) 0.000e+000 + NO2- 0.000e+000 0.000e+000 -61.560 -61.604 -0.045 25.03 +N(5) 0.000e+000 + NO3- 0.000e+000 0.000e+000 -83.689 -83.733 -0.045 29.59 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -73.199 -73.198 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Aragonite -0.82 -9.16 -8.34 CaCO3 + Calcite -0.68 -9.16 -8.48 CaCO3 + CH4(g) -0.56 -3.40 -2.84 CH4 Pressure 0.3 atm, phi 0.999. + CO2(g) -0.57 -2.03 -1.46 CO2 Pressure 0.3 atm, phi 0.997. + H2(g) -6.49 -9.59 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.996. + N2(g) -1.76 -4.93 -3.18 N2 Pressure 0.0 atm, phi 1.000. + NH3(g) -7.61 -5.84 1.77 NH3 + O2(g) -70.31 -73.20 -2.89 O2 + + +Reaction step 12. + +Using solution 1. Solution after simulation 1. +Using gas phase 1. Gas phase after simulation 3. +Using reaction 1. + +Reaction 1. + + 1.000e+000 moles of the following reaction have been added: + + Relative + Reactant moles + + CH2O(NH3)0.07 1.00000 + + Relative + Element moles + C 1.00000 + H 2.21000 + N 0.07000 + O 1.00000 + +-----------------------------------Gas phase----------------------------------- + +Total pressure: 1.13 atmospheres (Peng-Robinson calculation) + Gas volume: 2.32e+001 liters + Molar volume: 2.16e+001 liters/mole + P * Vm / RT: 0.99589 (Compressibility Factor Z) + + Moles in gas + ---------------------------------- +Component log P P phi Initial Final Delta + +CH4(g) -0.26 5.505e-001 0.998 2.972e-022 5.239e-001 5.239e-001 +CO2(g) -0.29 5.093e-001 0.994 2.997e-002 4.848e-001 4.548e-001 +H2O(g) -1.50 3.165e-002 0.992 2.977e-002 3.012e-002 3.446e-004 +N2(g) -1.46 3.463e-002 1.001 0.000e+000 3.296e-002 3.296e-002 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + C 2.735e-002 2.737e-002 + Ca 2.517e-003 2.519e-003 + N 4.080e-003 4.084e-003 + +----------------------------Description of solution---------------------------- + + pH = 6.011 Charge balance + pe = -2.794 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 610 + Density (g/cm3) = 0.99782 + Volume (L) = 1.00581 + Activity of water = 0.999 + Ionic strength = 1.123e-002 + Mass of water (kg) = 1.001e+000 + Total alkalinity (eq/kg) = 9.068e-003 + Total CO2 (mol/kg) = 2.656e-002 + Temperature (deg C) = 25.00 + Pressure (atm) = 1.13 + Electrical balance (eq) = -1.230e-009 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 29 + Total H = 1.111259e+002 + Total O = 5.561103e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 1.071e-006 9.741e-007 -5.970 -6.011 -0.041 0.00 + OH- 1.160e-008 1.039e-008 -7.935 -7.984 -0.048 -4.03 + H2O 5.551e+001 9.994e-001 1.744 -0.000 0.000 18.07 +C(-4) 7.863e-004 + CH4 7.863e-004 7.884e-004 -3.104 -3.103 0.001 32.22 +C(4) 2.656e-002 + CO2 1.750e-002 1.754e-002 -1.757 -1.756 0.001 30.26 + HCO3- 8.890e-003 8.006e-003 -2.051 -2.097 -0.046 24.70 + CaHCO3+ 1.742e-004 1.572e-004 -3.759 -3.804 -0.045 9.73 + CaCO3 9.939e-007 9.965e-007 -6.003 -6.002 0.001 -14.60 + CO3-2 5.861e-007 3.855e-007 -6.232 -6.414 -0.182 -4.07 +Ca 2.517e-003 + Ca+2 2.342e-003 1.539e-003 -2.630 -2.813 -0.182 -17.91 + CaHCO3+ 1.742e-004 1.572e-004 -3.759 -3.804 -0.045 9.73 + CaCO3 9.939e-007 9.965e-007 -6.003 -6.002 0.001 -14.60 + CaOH+ 2.921e-010 2.620e-010 -9.534 -9.582 -0.047 (0) +H(0) 5.192e-010 + H2 2.596e-010 2.603e-010 -9.586 -9.585 0.001 28.61 +N(-3) 4.034e-003 + NH4+ 4.032e-003 3.596e-003 -2.394 -2.444 -0.050 (0) + NH3 2.098e-006 2.104e-006 -5.678 -5.677 0.001 (0) +N(0) 4.611e-005 + N2 2.306e-005 2.312e-005 -4.637 -4.636 0.001 29.29 +N(3) 0.000e+000 + NO2- 0.000e+000 0.000e+000 -61.576 -61.625 -0.049 25.04 +N(5) 0.000e+000 + NO3- 0.000e+000 0.000e+000 -83.712 -83.761 -0.049 29.60 +O(0) 0.000e+000 + O2 0.000e+000 0.000e+000 -73.213 -73.211 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Aragonite -0.89 -9.23 -8.34 CaCO3 + Calcite -0.75 -9.23 -8.48 CaCO3 + CH4(g) -0.26 -3.10 -2.84 CH4 Pressure 0.6 atm, phi 0.998. + CO2(g) -0.30 -1.76 -1.46 CO2 Pressure 0.5 atm, phi 0.994. + H2(g) -6.48 -9.58 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.992. + N2(g) -1.46 -4.64 -3.18 N2 Pressure 0.0 atm, phi 1.001. + NH3(g) -7.45 -5.68 1.77 NH3 + O2(g) -70.32 -73.21 -2.89 O2 + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 4. +------------------------------------ + +------------------------------- +End of Run after 0.726 Seconds. +------------------------------- + diff --git a/phreeqc3-examples/examples_pc/ex7.sel b/phreeqc3-examples/examples_pc/ex7.sel new file mode 100644 index 00000000..f1ab515c --- /dev/null +++ b/phreeqc3-examples/examples_pc/ex7.sel @@ -0,0 +1,28 @@ + sim state reaction si_CO2(g) si_CH4(g) si_N2(g) si_NH3(g) pressure total mol volume g_CO2(g) g_CH4(g) g_N2(g) g_NH3(g) + 1 i_soln -99 -999.9990 -999.9990 -999.9990 -999.9990 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 + 1 react -99 -1.5001 -21.5037 -999.9990 -999.9990 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 + 2 react 1.0000e-003 -1.3566 -0.4572 -3.9823 -8.3839 1.1000e+000 1.0000e-025 3.0000e-027 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 + 2 react 2.0000e-003 -1.2487 -0.1562 -3.7283 -8.1845 1.1000e+000 1.0000e-025 3.0000e-027 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 + 2 react 3.0000e-003 -1.1633 -0.0015 -3.5874 -8.0880 1.1000e+000 7.9277e-005 2.3783e-006 4.9773e-006 7.2006e-005 1.8636e-008 0.0000e+000 + 2 react 4.0000e-003 -1.0977 -0.0064 -3.4060 -8.0238 1.1000e+000 6.5544e-004 1.9663e-005 4.7858e-005 5.8854e-004 2.3395e-007 0.0000e+000 + 2 react 8.0000e-003 -0.9166 -0.0254 -2.9821 -7.8869 1.1000e+000 3.0845e-003 9.2536e-005 3.4177e-004 2.6513e-003 2.9219e-006 0.0000e+000 + 2 react 1.6000e-002 -0.7240 -0.0587 -2.5485 -7.7548 1.1000e+000 8.4999e-003 2.5500e-004 1.4676e-003 6.7663e-003 2.1847e-005 0.0000e+000 + 2 react 3.2000e-002 -0.5545 -0.1090 -2.1058 -7.6159 1.1000e+000 2.1159e-002 6.3476e-004 5.3975e-003 1.5002e-002 1.5072e-004 0.0000e+000 + 2 react 6.4000e-002 -0.4375 -0.1661 -1.7634 -7.5100 1.1000e+000 5.0884e-002 1.5265e-003 1.6994e-002 3.1630e-002 7.9728e-004 0.0000e+000 + 2 react 1.2500e-001 -0.3752 -0.2095 -1.5908 -7.4633 1.1000e+000 1.1308e-001 3.3924e-003 4.3587e-002 6.3606e-002 2.6365e-003 0.0000e+000 + 2 react 2.5000e-001 -0.3434 -0.2366 -1.5108 -7.4454 1.1000e+000 2.4474e-001 7.3422e-003 1.0151e-001 1.2933e-001 6.8599e-003 0.0000e+000 + 2 react 5.0000e-001 -0.3281 -0.2511 -1.4748 -7.4387 1.1000e+000 5.1038e-001 1.5312e-002 2.1930e-001 2.6087e-001 1.5539e-002 0.0000e+000 + 2 react 1.0000e+000 -0.3206 -0.2585 -1.4580 -7.4358 1.1000e+000 1.0428e+000 3.1285e-002 4.5585e-001 5.2398e-001 3.3004e-002 0.0000e+000 + 3 i_gas -99 -1.5001 -21.5037 -999.9990 -999.9990 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 + 3 react 1.0000e-003 -1.4939 -3.2573 -4.4522 -9.6174 6.4110e-002 6.0800e-002 1.8240e-003 3.0424e-002 5.2433e-004 3.3467e-005 0.0000e+000 + 3 react 2.0000e-003 -1.4874 -2.9562 -4.1498 -9.3557 6.5179e-002 6.1814e-002 1.8544e-003 3.0880e-002 1.0488e-003 6.7156e-005 0.0000e+000 + 3 react 3.0000e-003 -1.4811 -2.7801 -3.9729 -9.2036 6.6248e-002 6.2828e-002 1.8848e-003 3.1335e-002 1.5734e-003 1.0090e-004 0.0000e+000 + 3 react 4.0000e-003 -1.4748 -2.6551 -3.8475 -9.0964 6.7318e-002 6.3842e-002 1.9153e-003 3.1791e-002 2.0979e-003 1.3468e-004 0.0000e+000 + 3 react 8.0000e-003 -1.4506 -2.3541 -3.5456 -8.8416 7.1596e-002 6.7899e-002 2.0370e-003 3.3613e-002 4.1962e-003 2.6990e-004 0.0000e+000 + 3 react 1.6000e-002 -1.4059 -2.0530 -3.2442 -8.5948 8.0150e-002 7.6014e-002 2.2804e-003 3.7258e-002 8.3928e-003 5.4031e-004 0.0000e+000 + 3 react 3.2000e-002 -1.3284 -1.7521 -2.9435 -8.3606 9.7256e-002 9.2239e-002 2.7672e-003 4.4546e-002 1.6785e-002 1.0800e-003 0.0000e+000 + 3 react 6.4000e-002 -1.2056 -1.4512 -2.6436 -8.1439 1.3144e-001 1.2468e-001 3.7403e-003 5.9118e-002 3.3566e-002 2.1542e-003 0.0000e+000 + 3 react 1.2500e-001 -1.0387 -1.1607 -2.3551 -7.9533 1.9655e-001 1.8647e-001 5.5940e-003 8.6880e-002 6.5544e-002 4.1871e-003 0.0000e+000 + 3 react 2.5000e-001 -0.8206 -0.8601 -2.0572 -7.7735 3.2977e-001 3.1299e-001 9.3896e-003 1.4373e-001 1.3105e-001 8.3180e-003 0.0000e+000 + 3 react 5.0000e-001 -0.5686 -0.5599 -1.7592 -7.6065 5.9570e-001 5.6590e-001 1.6977e-002 2.5739e-001 2.6201e-001 1.6532e-002 0.0000e+000 + 3 react 1.0000e+000 -0.2957 -0.2602 -1.4603 -7.4470 1.1261e+000 1.0718e+000 3.2154e-002 4.8477e-001 5.2395e-001 3.2958e-002 0.0000e+000 diff --git a/phreeqc3-examples/examples_pc/ex8.out b/phreeqc3-examples/examples_pc/ex8.out new file mode 100644 index 00000000..4e7de900 --- /dev/null +++ b/phreeqc3-examples/examples_pc/ex8.out @@ -0,0 +1,3829 @@ + Input file: ..\examples\ex8 + Output file: ex8.out +Database file: ..\database\phreeqc.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Example 8.--Sorption of zinc on hydrous iron oxides. + SURFACE_SPECIES + Hfo_sOH + H+ = Hfo_sOH2+ + log_k 7.18 + Hfo_sOH = Hfo_sO- + H+ + log_k -8.82 + Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+ + log_k 0.66 + Hfo_wOH + H+ = Hfo_wOH2+ + log_k 7.18 + Hfo_wOH = Hfo_wO- + H+ + log_k -8.82 + Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+ + log_k -2.32 + SURFACE 1 + Hfo_sOH 5e-6 600. 0.09 + Hfo_wOH 2e-4 + END +----- +TITLE +----- + + Example 8.--Sorption of zinc on hydrous iron oxides. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + + SOLUTION 1 + units mmol/kgw + pH 8.0 + Zn 0.0001 + Na 100. charge + N(5) 100. + SELECTED_OUTPUT + file Zn1e_7 + reset false + USER_PUNCH + 10 FOR i = 5.0 to 8 STEP 0.25 + 20 a$ = EOL$ + "USE solution 1" + CHR$(59) + " USE surface 1" + EOL$ + 30 a$ = a$ + "EQUILIBRIUM_PHASES 1" + EOL$ + 40 a$ = a$ + " Fix_H+ " + STR$(-i) + " NaOH 10.0" + EOL$ + 50 a$ = a$ + "END" + EOL$ + 60 PUNCH a$ + 70 NEXT i + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. + +WARNING: USER_PUNCH: Headings count doesn't match number of calls to PUNCH. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + N(5) 1.000e-001 1.000e-001 + Na 1.000e-001 1.000e-001 Charge balance + Zn 1.000e-007 1.000e-007 + +----------------------------Description of solution---------------------------- + + pH = 8.000 + pe = 4.000 + Specific Conductance (uS/cm, 25 oC) = 10341 + Density (g/cm3) = 1.00265 + Volume (L) = 1.00584 + Activity of water = 0.997 + Ionic strength = 1.000e-001 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.326e-006 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 7.223e-016 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 9 + Total H = 1.110124e+002 + Total O = 5.580622e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.324e-006 1.009e-006 -5.878 -5.996 -0.118 -3.73 + H+ 1.212e-008 1.000e-008 -7.917 -8.000 -0.083 0.00 + H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 +H(0) 1.384e-027 + H2 6.918e-028 7.079e-028 -27.160 -27.150 0.010 28.61 +N(5) 1.000e-001 + NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 +Na 1.000e-001 + Na+ 1.000e-001 7.851e-002 -1.000 -1.105 -0.105 -1.09 + NaOH 7.739e-018 7.920e-018 -17.111 -17.101 0.010 (0) +O(0) 1.615e-038 + O2 8.073e-039 8.261e-039 -38.093 -38.083 0.010 30.40 +Zn 1.000e-007 + Zn+2 9.102e-008 3.424e-008 -7.041 -7.465 -0.425 -23.59 + ZnOH+ 4.790e-009 3.742e-009 -8.320 -8.427 -0.107 (0) + Zn(OH)2 4.184e-009 4.282e-009 -8.378 -8.368 0.010 (0) + Zn(OH)3- 1.727e-012 1.349e-012 -11.763 -11.870 -0.107 (0) + Zn(OH)4-2 5.722e-017 2.131e-017 -16.242 -16.671 -0.429 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + H2(g) -24.05 -27.15 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + O2(g) -35.19 -38.08 -2.89 O2 + Zn(OH)2(e) -2.97 8.53 11.50 Zn(OH)2 + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 3. +------------------------------------ + + SOLUTION 2 + units mmol/kgw + pH 8.0 + Zn 0.1 + Na 100. charge + N(5) 100. + SELECTED_OUTPUT + file Zn1e_4 + reset false + USER_PUNCH + 10 FOR i = 5 to 8 STEP 0.25 + 20 a$ = EOL$ + "USE solution 2" + CHR$(59) + " USE surface 1" + EOL$ + 30 a$ = a$ + "EQUILIBRIUM_PHASES 1" + EOL$ + 40 a$ = a$ + " Fix_H+ " + STR$(-i) + " NaOH 10.0" + EOL$ + 50 a$ = a$ + "END" + EOL$ + 60 PUNCH a$ + 70 NEXT i + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 2. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + N(5) 1.000e-001 1.000e-001 + Na 9.981e-002 9.981e-002 Charge balance + Zn 1.000e-004 1.000e-004 + +----------------------------Description of solution---------------------------- + + pH = 8.000 + pe = 4.000 + Specific Conductance (uS/cm, 25 oC) = 10339 + Density (g/cm3) = 1.00265 + Volume (L) = 1.00584 + Activity of water = 0.997 + Ionic strength = 1.001e-001 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.447e-005 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 7.308e-016 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 9 + Total H = 1.110124e+002 + Total O = 5.580623e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.325e-006 1.009e-006 -5.878 -5.996 -0.118 -3.73 + H+ 1.212e-008 1.000e-008 -7.917 -8.000 -0.083 0.00 + H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 +H(0) 1.384e-027 + H2 6.918e-028 7.079e-028 -27.160 -27.150 0.010 28.61 +N(5) 1.000e-001 + NO3- 1.000e-001 7.533e-002 -1.000 -1.123 -0.123 29.81 +Na 9.981e-002 + Na+ 9.981e-002 7.836e-002 -1.001 -1.106 -0.105 -1.09 + NaOH 7.724e-018 7.904e-018 -17.112 -17.102 0.010 (0) +O(0) 1.615e-038 + O2 8.073e-039 8.261e-039 -38.093 -38.083 0.010 30.40 +Zn 1.000e-004 + Zn+2 9.103e-005 3.423e-005 -4.041 -4.466 -0.425 -23.59 + ZnOH+ 4.789e-006 3.741e-006 -5.320 -5.427 -0.107 (0) + Zn(OH)2 4.183e-006 4.280e-006 -5.379 -5.369 0.010 (0) + Zn(OH)3- 1.727e-009 1.349e-009 -8.763 -8.870 -0.107 (0) + Zn(OH)4-2 5.722e-014 2.131e-014 -13.242 -13.671 -0.429 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + H2(g) -24.05 -27.15 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + O2(g) -35.19 -38.08 -2.89 O2 + Zn(OH)2(e) 0.03 11.53 11.50 Zn(OH)2 + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 4. +------------------------------------ + + PHASES + Fix_H+ + H+ = H+ + log_k 0.0 + END +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 5. +------------------------------------ + + SELECTED_OUTPUT + file ex8.sel + reset true + molalities Zn+2 Hfo_wOZn+ Hfo_sOZn+ + USER_PUNCH + 10 + USER_GRAPH 1 Example 8 + -headings pH Zn_solute Zn_weak_sites Zn_strong_sites Charge_balance + -chart_title "Total Zn = 1e-7 molal" + -axis_titles pH "Moles per kilogram water" "Charge balance, in milliequivalents" + -axis_scale x_axis 5.0 8.0 1 0.25 + -axis_scale y_axis 1e-11 1e-6 1 1 log + -axis_scale sy_axis -0.15 0 0.03 + -start + 10 GRAPH_X -LA("H+") + 20 GRAPH_Y MOL("Zn+2"), MOL("Hfo_wOZn+"), MOL("Hfo_sOZn+") + 30 GRAPH_SY CHARGE_BALANCE * 1e3 + -end + USE solution 1 + USE surface 1 + EQUILIBRIUM_PHASES 1 + Fix_H+ -5 NaOH 10.0 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. +Using surface 1. +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Fix_H+ -5.00 -5.00 0.00 + NaOH is reactant 1.000e+001 1.000e+001 1.272e-004 + +------------------------------Surface composition------------------------------ + +Hfo + 1.123e-004 Surface charge, eq + 2.006e-001 sigma, C/m**2 + 1.228e-001 psi, V + -4.779e+000 -F*psi/RT + 8.404e-003 exp(-F*psi/RT) + 6.000e+002 specific area, m**2/g + 5.400e+001 m**2 for 9.000e-002 g + + +Hfo_s + 5.000e-006 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_sOH2+ 2.777e-006 0.555 2.777e-006 -5.556 + Hfo_sOH 2.183e-006 0.437 2.183e-006 -5.661 + Hfo_sO- 3.932e-008 0.008 3.932e-008 -7.405 + Hfo_sOZn+ 3.145e-010 0.000 3.145e-010 -9.502 + +Hfo_w + 2.000e-004 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_wOH2+ 1.111e-004 0.555 1.111e-004 -3.954 + Hfo_wOH 8.734e-005 0.437 8.734e-005 -4.059 + Hfo_wO- 1.573e-006 0.008 1.573e-006 -5.803 + Hfo_wOZn+ 1.317e-011 0.000 1.317e-011 -10.880 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + N 1.000e-001 1.000e-001 + Na 9.987e-002 9.987e-002 + Zn 9.967e-008 9.967e-008 + +----------------------------Description of solution---------------------------- + + pH = 5.000 Charge balance + pe = 15.095 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 10339 + Density (g/cm3) = 1.00264 + Volume (L) = 1.00583 + Activity of water = 0.997 + Ionic strength = 9.994e-002 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = -1.211e-005 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -1.123e-004 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.06 + Iterations = 17 + Total H = 1.110122e+002 + Total O = 5.580609e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 1.212e-005 1.000e-005 -4.917 -5.000 -0.083 0.00 + OH- 1.324e-009 1.009e-009 -8.878 -8.996 -0.118 -3.73 + H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -43.349 -43.339 0.010 28.61 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -52.670 -52.798 -0.128 18.17 + NH3 0.000e+000 0.000e+000 -57.052 -57.042 0.010 24.46 +N(0) 1.543e-006 + N2 7.715e-007 7.895e-007 -6.113 -6.103 0.010 29.29 +N(3) 2.412e-013 + NO2- 2.412e-013 1.817e-013 -12.618 -12.741 -0.123 25.24 +N(5) 1.000e-001 + NO3- 1.000e-001 7.535e-002 -1.000 -1.123 -0.123 29.81 +Na 9.987e-002 + Na+ 9.987e-002 7.841e-002 -1.001 -1.106 -0.105 -1.09 + NaOH 7.730e-021 7.910e-021 -20.112 -20.102 0.010 (0) +O(0) 3.858e-006 + O2 1.929e-006 1.974e-006 -5.715 -5.705 0.010 30.40 +Zn 9.967e-008 + Zn+2 9.967e-008 3.750e-008 -7.001 -7.426 -0.425 -23.59 + ZnOH+ 5.245e-012 4.098e-012 -11.280 -11.387 -0.107 (0) + Zn(OH)2 4.582e-015 4.689e-015 -14.339 -14.329 0.010 (0) + Zn(OH)3- 1.892e-021 1.478e-021 -20.723 -20.830 -0.107 (0) + Zn(OH)4-2 6.266e-029 2.334e-029 -28.203 -28.632 -0.429 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Fix_H+ -5.00 -5.00 0.00 H+ + H2(g) -40.24 -43.34 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -2.93 -6.10 -3.18 N2 + NH3(g) -58.84 -57.04 1.80 NH3 + O2(g) -2.81 -5.70 -2.89 O2 + Zn(OH)2(e) -8.93 2.57 11.50 Zn(OH)2 + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 6. +------------------------------------ + + USE solution 1 + USE surface 1 + EQUILIBRIUM_PHASES 1 + Fix_H+ -5.2500e+000 NaOH 10.0 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. +Using surface 1. +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Fix_H+ -5.25 -5.25 0.00 + NaOH is reactant 1.000e+001 1.000e+001 1.059e-004 + +------------------------------Surface composition------------------------------ + +Hfo + 9.667e-005 Surface charge, eq + 1.727e-001 sigma, C/m**2 + 1.152e-001 psi, V + -4.486e+000 -F*psi/RT + 1.127e-002 exp(-F*psi/RT) + 6.000e+002 specific area, m**2/g + 5.400e+001 m**2 for 9.000e-002 g + + +Hfo_s + 5.000e-006 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_sOH 2.521e-006 0.504 2.521e-006 -5.598 + Hfo_sOH2+ 2.418e-006 0.484 2.418e-006 -5.617 + Hfo_sO- 6.023e-008 0.012 6.023e-008 -7.220 + Hfo_sOZn+ 8.608e-010 0.000 8.608e-010 -9.065 + +Hfo_w + 2.000e-004 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_wOH 1.009e-004 0.504 1.009e-004 -3.996 + Hfo_wOH2+ 9.673e-005 0.484 9.673e-005 -4.014 + Hfo_wO- 2.410e-006 0.012 2.410e-006 -5.618 + Hfo_wOZn+ 3.606e-011 0.000 3.606e-011 -10.443 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + N 1.000e-001 1.000e-001 + Na 9.990e-002 9.990e-002 + Zn 9.910e-008 9.910e-008 + +----------------------------Description of solution---------------------------- + + pH = 5.250 Charge balance + pe = 14.809 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 10339 + Density (g/cm3) = 1.00264 + Volume (L) = 1.00584 + Activity of water = 0.997 + Ionic strength = 9.995e-002 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = -6.811e-006 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -9.667e-005 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05 + Iterations = 21 + Total H = 1.110122e+002 + Total O = 5.580611e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 6.813e-006 5.623e-006 -5.167 -5.250 -0.083 0.00 + OH- 2.355e-009 1.794e-009 -8.628 -8.746 -0.118 -3.73 + H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -43.278 -43.268 0.010 28.61 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -52.884 -53.012 -0.128 18.17 + NH3 0.000e+000 0.000e+000 -57.017 -57.007 0.010 24.46 +N(0) 1.111e-006 + N2 5.553e-007 5.682e-007 -6.255 -6.246 0.010 29.29 +N(3) 2.843e-013 + NO2- 2.843e-013 2.142e-013 -12.546 -12.669 -0.123 25.24 +N(5) 1.000e-001 + NO3- 1.000e-001 7.535e-002 -1.000 -1.123 -0.123 29.81 +Na 9.990e-002 + Na+ 9.990e-002 7.843e-002 -1.000 -1.106 -0.105 -1.09 + NaOH 1.375e-020 1.407e-020 -19.862 -19.852 0.010 (0) +O(0) 2.776e-006 + O2 1.388e-006 1.420e-006 -5.858 -5.848 0.010 30.40 +Zn 9.910e-008 + Zn+2 9.909e-008 3.728e-008 -7.004 -7.428 -0.425 -23.59 + ZnOH+ 9.274e-012 7.245e-012 -11.033 -11.140 -0.107 (0) + Zn(OH)2 1.441e-014 1.474e-014 -13.841 -13.831 0.010 (0) + Zn(OH)3- 1.058e-020 8.262e-021 -19.976 -20.083 -0.107 (0) + Zn(OH)4-2 6.230e-028 2.321e-028 -27.206 -27.634 -0.429 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Fix_H+ -5.25 -5.25 0.00 H+ + H2(g) -40.17 -43.27 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -3.07 -6.25 -3.18 N2 + NH3(g) -58.80 -57.01 1.80 NH3 + O2(g) -2.96 -5.85 -2.89 O2 + Zn(OH)2(e) -8.43 3.07 11.50 Zn(OH)2 + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 7. +------------------------------------ + + USE solution 1 + USE surface 1 + EQUILIBRIUM_PHASES 1 + Fix_H+ -5.5000e+000 NaOH 10.0 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. +Using surface 1. +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Fix_H+ -5.50 -5.50 0.00 + NaOH is reactant 1.000e+001 1.000e+001 8.808e-005 + +------------------------------Surface composition------------------------------ + +Hfo + 8.214e-005 Surface charge, eq + 1.468e-001 sigma, C/m**2 + 1.071e-001 psi, V + -4.168e+000 -F*psi/RT + 1.548e-002 exp(-F*psi/RT) + 6.000e+002 specific area, m**2/g + 5.400e+001 m**2 for 9.000e-002 g + + +Hfo_s + 5.000e-006 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_sOH 2.821e-006 0.564 2.821e-006 -5.550 + Hfo_sOH2+ 2.090e-006 0.418 2.090e-006 -5.680 + Hfo_sO- 8.724e-008 0.017 8.724e-008 -7.059 + Hfo_sOZn+ 2.317e-009 0.000 2.317e-009 -8.635 + +Hfo_w + 2.000e-004 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_wOH 1.129e-004 0.564 1.129e-004 -3.947 + Hfo_wOH2+ 8.362e-005 0.418 8.362e-005 -4.078 + Hfo_wO- 3.491e-006 0.017 3.491e-006 -5.457 + Hfo_wOZn+ 9.707e-011 0.000 9.707e-011 -10.013 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + N 1.000e-001 1.000e-001 + Na 9.991e-002 9.991e-002 + Zn 9.759e-008 9.759e-008 + +----------------------------Description of solution---------------------------- + + pH = 5.500 Charge balance + pe = 14.523 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 10338 + Density (g/cm3) = 1.00265 + Volume (L) = 1.00584 + Activity of water = 0.997 + Ionic strength = 9.996e-002 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = -3.827e-006 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -8.214e-005 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.04 + Iterations = 20 + Total H = 1.110123e+002 + Total O = 5.580613e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 3.831e-006 3.162e-006 -5.417 -5.500 -0.083 0.00 + OH- 4.188e-009 3.190e-009 -8.378 -8.496 -0.118 -3.73 + H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -43.206 -43.196 0.010 28.61 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -53.098 -53.226 -0.128 18.17 + NH3 0.000e+000 0.000e+000 -56.981 -56.971 0.010 24.46 +N(0) 7.998e-007 + N2 3.999e-007 4.092e-007 -6.398 -6.388 0.010 29.29 +N(3) 3.352e-013 + NO2- 3.352e-013 2.525e-013 -12.475 -12.598 -0.123 25.24 +N(5) 1.000e-001 + NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 +Na 9.991e-002 + Na+ 9.991e-002 7.844e-002 -1.000 -1.105 -0.105 -1.09 + NaOH 2.445e-020 2.502e-020 -19.612 -19.602 0.010 (0) +O(0) 1.997e-006 + O2 9.987e-007 1.022e-006 -6.001 -5.991 0.010 30.40 +Zn 9.759e-008 + Zn+2 9.757e-008 3.671e-008 -7.011 -7.435 -0.425 -23.59 + ZnOH+ 1.624e-011 1.269e-011 -10.789 -10.897 -0.107 (0) + Zn(OH)2 4.486e-014 4.590e-014 -13.348 -13.338 0.010 (0) + Zn(OH)3- 5.855e-020 4.574e-020 -19.232 -19.340 -0.107 (0) + Zn(OH)4-2 6.134e-027 2.285e-027 -26.212 -26.641 -0.429 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Fix_H+ -5.50 -5.50 0.00 H+ + H2(g) -40.10 -43.20 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -3.21 -6.39 -3.18 N2 + NH3(g) -58.77 -56.97 1.80 NH3 + O2(g) -3.10 -5.99 -2.89 O2 + Zn(OH)2(e) -7.94 3.56 11.50 Zn(OH)2 + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 8. +------------------------------------ + + USE solution 1 + USE surface 1 + EQUILIBRIUM_PHASES 1 + Fix_H+ -5.7500e+000 NaOH 10.0 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. +Using surface 1. +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Fix_H+ -5.75 -5.75 0.00 + NaOH is reactant 1.000e+001 1.000e+001 7.292e-005 + +------------------------------Surface composition------------------------------ + +Hfo + 6.888e-005 Surface charge, eq + 1.231e-001 sigma, C/m**2 + 9.838e-002 psi, V + -3.829e+000 -F*psi/RT + 2.173e-002 exp(-F*psi/RT) + 6.000e+002 specific area, m**2/g + 5.400e+001 m**2 for 9.000e-002 g + + +Hfo_s + 5.000e-006 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_sOH 3.075e-006 0.615 3.075e-006 -5.512 + Hfo_sOH2+ 1.798e-006 0.360 1.798e-006 -5.745 + Hfo_sO- 1.205e-007 0.024 1.205e-007 -6.919 + Hfo_sOZn+ 6.052e-009 0.001 6.052e-009 -8.218 + +Hfo_w + 2.000e-004 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_wOH 1.232e-004 0.616 1.232e-004 -3.910 + Hfo_wOH2+ 7.202e-005 0.360 7.202e-005 -4.143 + Hfo_wO- 4.824e-006 0.024 4.824e-006 -5.317 + Hfo_wOZn+ 2.538e-010 0.000 2.538e-010 -9.596 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + N 1.000e-001 1.000e-001 + Na 9.993e-002 9.993e-002 + Zn 9.369e-008 9.369e-008 + +----------------------------Description of solution---------------------------- + + pH = 5.750 Charge balance + pe = 14.237 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 10339 + Density (g/cm3) = 1.00265 + Volume (L) = 1.00584 + Activity of water = 0.997 + Ionic strength = 9.997e-002 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = -2.147e-006 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -6.888e-005 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03 + Iterations = 22 + Total H = 1.110123e+002 + Total O = 5.580615e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 2.155e-006 1.778e-006 -5.667 -5.750 -0.083 0.00 + OH- 7.448e-009 5.672e-009 -8.128 -8.246 -0.118 -3.73 + H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -43.135 -43.125 0.010 28.61 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -53.313 -53.441 -0.128 18.17 + NH3 0.000e+000 0.000e+000 -56.945 -56.935 0.010 24.46 +N(0) 5.752e-007 + N2 2.876e-007 2.943e-007 -6.541 -6.531 0.010 29.29 +N(3) 3.950e-013 + NO2- 3.950e-013 2.976e-013 -12.403 -12.526 -0.123 25.24 +N(5) 1.000e-001 + NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 +Na 9.993e-002 + Na+ 9.993e-002 7.846e-002 -1.000 -1.105 -0.105 -1.09 + NaOH 4.349e-020 4.450e-020 -19.362 -19.352 0.010 (0) +O(0) 1.438e-006 + O2 7.190e-007 7.357e-007 -6.143 -6.133 0.010 30.40 +Zn 9.369e-008 + Zn+2 9.367e-008 3.524e-008 -7.028 -7.453 -0.425 -23.59 + ZnOH+ 2.772e-011 2.165e-011 -10.557 -10.664 -0.107 (0) + Zn(OH)2 1.362e-013 1.393e-013 -12.866 -12.856 0.010 (0) + Zn(OH)3- 3.161e-019 2.469e-019 -18.500 -18.607 -0.107 (0) + Zn(OH)4-2 5.889e-026 2.193e-026 -25.230 -25.659 -0.429 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Fix_H+ -5.75 -5.75 0.00 H+ + H2(g) -40.02 -43.12 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -3.36 -6.53 -3.18 N2 + NH3(g) -58.73 -56.94 1.80 NH3 + O2(g) -3.24 -6.13 -2.89 O2 + Zn(OH)2(e) -7.46 4.04 11.50 Zn(OH)2 + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 9. +------------------------------------ + + USE solution 1 + USE surface 1 + EQUILIBRIUM_PHASES 1 + Fix_H+ -6 NaOH 10.0 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. +Using surface 1. +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Fix_H+ -6.00 -6.00 0.00 + NaOH is reactant 1.000e+001 1.000e+001 5.991e-005 + +------------------------------Surface composition------------------------------ + +Hfo + 5.700e-005 Surface charge, eq + 1.019e-001 sigma, C/m**2 + 8.914e-002 psi, V + -3.470e+000 -F*psi/RT + 3.113e-002 exp(-F*psi/RT) + 6.000e+002 specific area, m**2/g + 5.400e+001 m**2 for 9.000e-002 g + + +Hfo_s + 5.000e-006 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_sOH 3.280e-006 0.656 3.280e-006 -5.484 + Hfo_sOH2+ 1.545e-006 0.309 1.545e-006 -5.811 + Hfo_sO- 1.595e-007 0.032 1.595e-007 -6.797 + Hfo_sOZn+ 1.484e-008 0.003 1.484e-008 -7.829 + +Hfo_w + 2.000e-004 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_wOH 1.316e-004 0.658 1.316e-004 -3.881 + Hfo_wOH2+ 6.200e-005 0.310 6.200e-005 -4.208 + Hfo_wO- 6.399e-006 0.032 6.399e-006 -5.194 + Hfo_wOZn+ 6.232e-010 0.000 6.232e-010 -9.205 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + N 1.000e-001 1.000e-001 + Na 9.994e-002 9.994e-002 + Zn 8.454e-008 8.454e-008 + +----------------------------Description of solution---------------------------- + + pH = 6.000 Charge balance + pe = 13.952 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 10339 + Density (g/cm3) = 1.00265 + Volume (L) = 1.00584 + Activity of water = 0.997 + Ionic strength = 9.997e-002 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = -1.198e-006 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -5.700e-005 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03 + Iterations = 21 + Total H = 1.110123e+002 + Total O = 5.580616e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 1.212e-006 1.000e-006 -5.917 -6.000 -0.083 0.00 + OH- 1.324e-008 1.009e-008 -7.878 -7.996 -0.118 -3.73 + H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -43.063 -43.053 0.010 28.61 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -53.527 -53.655 -0.128 18.17 + NH3 0.000e+000 0.000e+000 -56.909 -56.899 0.010 24.46 +N(0) 4.140e-007 + N2 2.070e-007 2.118e-007 -6.684 -6.674 0.010 29.29 +N(3) 4.657e-013 + NO2- 4.657e-013 3.508e-013 -12.332 -12.455 -0.123 25.24 +N(5) 1.000e-001 + NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 +Na 9.994e-002 + Na+ 9.994e-002 7.847e-002 -1.000 -1.105 -0.105 -1.09 + NaOH 7.735e-020 7.915e-020 -19.112 -19.102 0.010 (0) +O(0) 1.035e-006 + O2 5.174e-007 5.295e-007 -6.286 -6.276 0.010 30.40 +Zn 8.454e-008 + Zn+2 8.450e-008 3.179e-008 -7.073 -7.498 -0.425 -23.59 + ZnOH+ 4.447e-011 3.474e-011 -10.352 -10.459 -0.107 (0) + Zn(OH)2 3.884e-013 3.975e-013 -12.411 -12.401 0.010 (0) + Zn(OH)3- 1.603e-018 1.253e-018 -17.795 -17.902 -0.107 (0) + Zn(OH)4-2 5.312e-025 1.979e-025 -24.275 -24.704 -0.429 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Fix_H+ -6.00 -6.00 0.00 H+ + H2(g) -39.95 -43.05 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -3.50 -6.67 -3.18 N2 + NH3(g) -58.70 -56.90 1.80 NH3 + O2(g) -3.38 -6.28 -2.89 O2 + Zn(OH)2(e) -7.00 4.50 11.50 Zn(OH)2 + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 10. +------------------------------------- + + USE solution 1 + USE surface 1 + EQUILIBRIUM_PHASES 1 + Fix_H+ -6.2500e+000 NaOH 10.0 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. +Using surface 1. +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Fix_H+ -6.25 -6.25 0.00 + NaOH is reactant 1.000e+001 1.000e+001 4.869e-005 + +------------------------------Surface composition------------------------------ + +Hfo + 4.647e-005 Surface charge, eq + 8.304e-002 sigma, C/m**2 + 7.941e-002 psi, V + -3.091e+000 -F*psi/RT + 4.545e-002 exp(-F*psi/RT) + 6.000e+002 specific area, m**2/g + 5.400e+001 m**2 for 9.000e-002 g + + +Hfo_s + 5.000e-006 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_sOH 3.436e-006 0.687 3.436e-006 -5.464 + Hfo_sOH2+ 1.329e-006 0.266 1.329e-006 -5.876 + Hfo_sO- 2.034e-007 0.041 2.034e-007 -6.692 + Hfo_sOZn+ 3.186e-008 0.006 3.186e-008 -7.497 + +Hfo_w + 2.000e-004 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_wOH 1.383e-004 0.692 1.383e-004 -3.859 + Hfo_wOH2+ 5.350e-005 0.268 5.350e-005 -4.272 + Hfo_wO- 8.190e-006 0.041 8.190e-006 -5.087 + Hfo_wOZn+ 1.343e-009 0.000 1.343e-009 -8.872 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + N 1.000e-001 1.000e-001 + Na 9.995e-002 9.995e-002 + Zn 6.679e-008 6.679e-008 + +----------------------------Description of solution---------------------------- + + pH = 6.250 Charge balance + pe = 13.666 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 10339 + Density (g/cm3) = 1.00265 + Volume (L) = 1.00584 + Activity of water = 0.997 + Ionic strength = 9.998e-002 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = -6.577e-007 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.647e-005 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02 + Iterations = 23 + Total H = 1.110123e+002 + Total O = 5.580617e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 6.813e-007 5.623e-007 -6.167 -6.250 -0.083 0.00 + OH- 2.355e-008 1.794e-008 -7.628 -7.746 -0.118 -3.73 + H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -42.992 -42.982 0.010 28.61 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -53.741 -53.869 -0.128 18.17 + NH3 0.000e+000 0.000e+000 -56.874 -56.864 0.010 24.46 +N(0) 2.979e-007 + N2 1.490e-007 1.524e-007 -6.827 -6.817 0.010 29.29 +N(3) 5.489e-013 + NO2- 5.489e-013 4.136e-013 -12.261 -12.383 -0.123 25.24 +N(5) 1.000e-001 + NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 +Na 9.995e-002 + Na+ 9.995e-002 7.847e-002 -1.000 -1.105 -0.105 -1.09 + NaOH 1.376e-019 1.408e-019 -18.862 -18.852 0.010 (0) +O(0) 7.448e-007 + O2 3.724e-007 3.811e-007 -6.429 -6.419 0.010 30.40 +Zn 6.679e-008 + Zn+2 6.673e-008 2.510e-008 -7.176 -7.600 -0.425 -23.59 + ZnOH+ 6.244e-011 4.878e-011 -10.205 -10.312 -0.107 (0) + Zn(OH)2 9.700e-013 9.926e-013 -12.013 -12.003 0.010 (0) + Zn(OH)3- 7.121e-018 5.563e-018 -17.147 -17.255 -0.107 (0) + Zn(OH)4-2 4.195e-024 1.563e-024 -23.377 -23.806 -0.429 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Fix_H+ -6.25 -6.25 0.00 H+ + H2(g) -39.88 -42.98 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -3.64 -6.82 -3.18 N2 + NH3(g) -58.66 -56.86 1.80 NH3 + O2(g) -3.53 -6.42 -2.89 O2 + Zn(OH)2(e) -6.60 4.90 11.50 Zn(OH)2 + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 11. +------------------------------------- + + USE solution 1 + USE surface 1 + EQUILIBRIUM_PHASES 1 + Fix_H+ -6.5000e+000 NaOH 10.0 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. +Using surface 1. +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Fix_H+ -6.50 -6.50 0.00 + NaOH is reactant 1.000e+001 1.000e+001 3.898e-005 + +------------------------------Surface composition------------------------------ + +Hfo + 3.722e-005 Surface charge, eq + 6.651e-002 sigma, C/m**2 + 6.921e-002 psi, V + -2.694e+000 -F*psi/RT + 6.762e-002 exp(-F*psi/RT) + 6.000e+002 specific area, m**2/g + 5.400e+001 m**2 for 9.000e-002 g + + +Hfo_s + 5.000e-006 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_sOH 3.546e-006 0.709 3.546e-006 -5.450 + Hfo_sOH2+ 1.148e-006 0.230 1.148e-006 -5.940 + Hfo_sO- 2.510e-007 0.050 2.510e-007 -6.600 + Hfo_sOZn+ 5.523e-008 0.011 5.523e-008 -7.258 + +Hfo_w + 2.000e-004 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_wOH 1.434e-004 0.717 1.434e-004 -3.843 + Hfo_wOH2+ 4.642e-005 0.232 4.642e-005 -4.333 + Hfo_wO- 1.015e-005 0.051 1.015e-005 -4.993 + Hfo_wOZn+ 2.339e-009 0.000 2.339e-009 -8.631 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + N 1.000e-001 1.000e-001 + Na 9.996e-002 9.996e-002 + Zn 4.243e-008 4.243e-008 + +----------------------------Description of solution---------------------------- + + pH = 6.500 Charge balance + pe = 13.380 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 10339 + Density (g/cm3) = 1.00265 + Volume (L) = 1.00584 + Activity of water = 0.997 + Ionic strength = 9.998e-002 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = -3.412e-007 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -3.722e-005 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02 + Iterations = 21 + Total H = 1.110124e+002 + Total O = 5.580618e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 3.831e-007 3.162e-007 -6.417 -6.500 -0.083 0.00 + OH- 4.188e-008 3.190e-008 -7.378 -7.496 -0.118 -3.73 + H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -42.920 -42.910 0.010 28.61 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -53.955 -54.084 -0.128 18.17 + NH3 0.000e+000 0.000e+000 -56.838 -56.828 0.010 24.46 +N(0) 2.145e-007 + N2 1.073e-007 1.098e-007 -6.970 -6.960 0.010 29.29 +N(3) 6.471e-013 + NO2- 6.471e-013 4.876e-013 -12.189 -12.312 -0.123 25.24 +N(5) 1.000e-001 + NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 +Na 9.996e-002 + Na+ 9.996e-002 7.848e-002 -1.000 -1.105 -0.105 -1.09 + NaOH 2.446e-019 2.503e-019 -18.611 -18.601 0.010 (0) +O(0) 5.359e-007 + O2 2.679e-007 2.742e-007 -6.572 -6.562 0.010 30.40 +Zn 4.243e-008 + Zn+2 4.236e-008 1.594e-008 -7.373 -7.798 -0.425 -23.59 + ZnOH+ 7.049e-011 5.507e-011 -10.152 -10.259 -0.107 (0) + Zn(OH)2 1.947e-012 1.993e-012 -11.711 -11.701 0.010 (0) + Zn(OH)3- 2.542e-017 1.986e-017 -16.595 -16.702 -0.107 (0) + Zn(OH)4-2 2.663e-023 9.919e-024 -22.575 -23.004 -0.429 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Fix_H+ -6.50 -6.50 0.00 H+ + H2(g) -39.81 -42.91 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -3.78 -6.96 -3.18 N2 + NH3(g) -58.62 -56.83 1.80 NH3 + O2(g) -3.67 -6.56 -2.89 O2 + Zn(OH)2(e) -6.30 5.20 11.50 Zn(OH)2 + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 12. +------------------------------------- + + USE solution 1 + USE surface 1 + EQUILIBRIUM_PHASES 1 + Fix_H+ -6.7500e+000 NaOH 10.0 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. +Using surface 1. +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Fix_H+ -6.75 -6.75 0.00 + NaOH is reactant 1.000e+001 1.000e+001 3.058e-005 + +------------------------------Surface composition------------------------------ + +Hfo + 2.911e-005 Surface charge, eq + 5.203e-002 sigma, C/m**2 + 5.854e-002 psi, V + -2.279e+000 -F*psi/RT + 1.024e-001 exp(-F*psi/RT) + 6.000e+002 specific area, m**2/g + 5.400e+001 m**2 for 9.000e-002 g + + +Hfo_s + 5.000e-006 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_sOH 3.624e-006 0.725 3.624e-006 -5.441 + Hfo_sOH2+ 9.990e-007 0.200 9.990e-007 -6.000 + Hfo_sO- 3.012e-007 0.060 3.012e-007 -6.521 + Hfo_sOZn+ 7.564e-008 0.015 7.564e-008 -7.121 + +Hfo_w + 2.000e-004 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_wOH 1.472e-004 0.736 1.472e-004 -3.832 + Hfo_wOH2+ 4.057e-005 0.203 4.057e-005 -4.392 + Hfo_wO- 1.223e-005 0.061 1.223e-005 -4.912 + Hfo_wOZn+ 3.217e-009 0.000 3.217e-009 -8.493 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + N 1.000e-001 1.000e-001 + Na 9.997e-002 9.997e-002 + Zn 2.114e-008 2.114e-008 + +----------------------------Description of solution---------------------------- + + pH = 6.750 Charge balance + pe = 13.094 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 10340 + Density (g/cm3) = 1.00265 + Volume (L) = 1.00584 + Activity of water = 0.997 + Ionic strength = 9.999e-002 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = -1.409e-007 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.911e-005 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 + Iterations = 21 + Total H = 1.110124e+002 + Total O = 5.580619e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 2.155e-007 1.778e-007 -6.667 -6.750 -0.083 0.00 + OH- 7.448e-008 5.672e-008 -7.128 -7.246 -0.118 -3.73 + H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -42.849 -42.839 0.010 28.61 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -54.169 -54.297 -0.128 18.17 + NH3 0.000e+000 0.000e+000 -56.802 -56.792 0.010 24.46 +N(0) 1.546e-007 + N2 7.728e-008 7.908e-008 -7.112 -7.102 0.010 29.29 +N(3) 7.630e-013 + NO2- 7.630e-013 5.748e-013 -12.117 -12.240 -0.123 25.24 +N(5) 1.000e-001 + NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 +Na 9.997e-002 + Na+ 9.997e-002 7.849e-002 -1.000 -1.105 -0.105 -1.09 + NaOH 4.351e-019 4.452e-019 -18.361 -18.351 0.010 (0) +O(0) 3.855e-007 + O2 1.927e-007 1.972e-007 -6.715 -6.705 0.010 30.40 +Zn 2.114e-008 + Zn+2 2.108e-008 7.929e-009 -7.676 -8.101 -0.425 -23.59 + ZnOH+ 6.237e-011 4.872e-011 -10.205 -10.312 -0.107 (0) + Zn(OH)2 3.064e-012 3.135e-012 -11.514 -11.504 0.010 (0) + Zn(OH)3- 7.112e-017 5.556e-017 -16.148 -16.255 -0.107 (0) + Zn(OH)4-2 1.325e-022 4.935e-023 -21.878 -22.307 -0.429 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Fix_H+ -6.75 -6.75 0.00 H+ + H2(g) -39.74 -42.84 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -3.93 -7.10 -3.18 N2 + NH3(g) -58.59 -56.79 1.80 NH3 + O2(g) -3.81 -6.71 -2.89 O2 + Zn(OH)2(e) -6.10 5.40 11.50 Zn(OH)2 + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 13. +------------------------------------- + + USE solution 1 + USE surface 1 + EQUILIBRIUM_PHASES 1 + Fix_H+ -7 NaOH 10.0 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. +Using surface 1. +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Fix_H+ -7.00 -7.00 0.00 + NaOH is reactant 1.000e+001 1.000e+001 2.326e-005 + +------------------------------Surface composition------------------------------ + +Hfo + 2.201e-005 Surface charge, eq + 3.934e-002 sigma, C/m**2 + 4.745e-002 psi, V + -1.847e+000 -F*psi/RT + 1.577e-001 exp(-F*psi/RT) + 6.000e+002 specific area, m**2/g + 5.400e+001 m**2 for 9.000e-002 g + + +Hfo_s + 5.000e-006 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_sOH 3.681e-006 0.736 3.681e-006 -5.434 + Hfo_sOH2+ 8.787e-007 0.176 8.787e-007 -6.056 + Hfo_sO- 3.532e-007 0.071 3.532e-007 -6.452 + Hfo_sOZn+ 8.746e-008 0.017 8.746e-008 -7.058 + +Hfo_w + 2.000e-004 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_wOH 1.498e-004 0.749 1.498e-004 -3.824 + Hfo_wOH2+ 3.577e-005 0.179 3.577e-005 -4.446 + Hfo_wO- 1.438e-005 0.072 1.438e-005 -4.842 + Hfo_wOZn+ 3.728e-009 0.000 3.728e-009 -8.428 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + N 1.000e-001 1.000e-001 + Na 9.998e-002 9.998e-002 + Zn 8.811e-009 8.811e-009 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 12.809 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 10340 + Density (g/cm3) = 1.00265 + Volume (L) = 1.00584 + Activity of water = 0.997 + Ionic strength = 9.999e-002 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.134e-008 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.201e-005 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 + Iterations = 10 + Total H = 1.110124e+002 + Total O = 5.580619e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.324e-007 1.009e-007 -6.878 -6.996 -0.118 -3.73 + H+ 1.212e-007 1.000e-007 -6.917 -7.000 -0.083 0.00 + H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -42.778 -42.768 0.010 28.61 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -54.384 -54.512 -0.128 18.17 + NH3 0.000e+000 0.000e+000 -56.767 -56.757 0.010 24.46 +N(0) 1.111e-007 + N2 5.553e-008 5.682e-008 -7.256 -7.246 0.010 29.29 +N(3) 8.991e-013 + NO2- 8.991e-013 6.774e-013 -12.046 -12.169 -0.123 25.24 +N(5) 1.000e-001 + NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 +Na 9.998e-002 + Na+ 9.998e-002 7.849e-002 -1.000 -1.105 -0.105 -1.09 + NaOH 7.738e-019 7.918e-019 -18.111 -18.101 0.010 (0) +O(0) 2.776e-007 + O2 1.388e-007 1.420e-007 -6.858 -6.848 0.010 30.40 +Zn 8.811e-009 + Zn+2 8.761e-009 3.296e-009 -8.057 -8.482 -0.425 -23.59 + ZnOH+ 4.610e-011 3.601e-011 -10.336 -10.444 -0.107 (0) + Zn(OH)2 4.027e-012 4.121e-012 -11.395 -11.385 0.010 (0) + Zn(OH)3- 1.662e-016 1.299e-016 -15.779 -15.886 -0.107 (0) + Zn(OH)4-2 5.508e-022 2.051e-022 -21.259 -21.688 -0.429 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Fix_H+ -7.00 -7.00 0.00 H+ + H2(g) -39.67 -42.77 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -4.07 -7.25 -3.18 N2 + NH3(g) -58.55 -56.76 1.80 NH3 + O2(g) -3.96 -6.85 -2.89 O2 + Zn(OH)2(e) -5.99 5.51 11.50 Zn(OH)2 + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 14. +------------------------------------- + + USE solution 1 + USE surface 1 + EQUILIBRIUM_PHASES 1 + Fix_H+ -7.2500e+000 NaOH 10.0 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. +Using surface 1. +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Fix_H+ -7.25 -7.25 0.00 + NaOH is reactant 1.000e+001 1.000e+001 1.679e-005 + +------------------------------Surface composition------------------------------ + +Hfo + 1.575e-005 Surface charge, eq + 2.814e-002 sigma, C/m**2 + 3.597e-002 psi, V + -1.400e+000 -F*psi/RT + 2.466e-001 exp(-F*psi/RT) + 6.000e+002 specific area, m**2/g + 5.400e+001 m**2 for 9.000e-002 g + + +Hfo_s + 5.000e-006 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_sOH 3.720e-006 0.744 3.720e-006 -5.429 + Hfo_sOH2+ 7.809e-007 0.156 7.809e-007 -6.107 + Hfo_sO- 4.060e-007 0.081 4.060e-007 -6.391 + Hfo_sOZn+ 9.270e-008 0.019 9.270e-008 -7.033 + +Hfo_w + 2.000e-004 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_wOH 1.516e-004 0.758 1.516e-004 -3.819 + Hfo_wOH2+ 3.183e-005 0.159 3.183e-005 -4.497 + Hfo_wO- 1.655e-005 0.083 1.655e-005 -4.781 + Hfo_wOZn+ 3.956e-009 0.000 3.956e-009 -8.403 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + N 1.000e-001 1.000e-001 + Na 9.998e-002 9.998e-002 + Zn 3.340e-009 3.340e-009 + +----------------------------Description of solution---------------------------- + + pH = 7.250 Charge balance + pe = 12.523 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 10340 + Density (g/cm3) = 1.00265 + Volume (L) = 1.00584 + Activity of water = 0.997 + Ionic strength = 9.999e-002 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.674e-007 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -1.575e-005 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 + Iterations = 10 + Total H = 1.110124e+002 + Total O = 5.580620e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 2.355e-007 1.794e-007 -6.628 -6.746 -0.118 -3.73 + H+ 6.813e-008 5.623e-008 -7.167 -7.250 -0.083 0.00 + H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -42.706 -42.696 0.010 28.61 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -54.598 -54.726 -0.128 18.17 + NH3 0.000e+000 0.000e+000 -56.731 -56.721 0.010 24.46 +N(0) 7.997e-008 + N2 3.998e-008 4.091e-008 -7.398 -7.388 0.010 29.29 +N(3) 1.060e-012 + NO2- 1.060e-012 7.986e-013 -11.975 -12.098 -0.123 25.24 +N(5) 1.000e-001 + NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 +Na 9.998e-002 + Na+ 9.998e-002 7.850e-002 -1.000 -1.105 -0.105 -1.09 + NaOH 1.376e-018 1.408e-018 -17.861 -17.851 0.010 (0) +O(0) 1.998e-007 + O2 9.988e-008 1.022e-007 -7.001 -6.991 0.010 30.40 +Zn 3.340e-009 + Zn+2 3.304e-009 1.243e-009 -8.481 -8.905 -0.425 -23.59 + ZnOH+ 3.092e-011 2.416e-011 -10.510 -10.617 -0.107 (0) + Zn(OH)2 4.803e-012 4.915e-012 -11.318 -11.308 0.010 (0) + Zn(OH)3- 3.526e-016 2.755e-016 -15.453 -15.560 -0.107 (0) + Zn(OH)4-2 2.077e-021 7.737e-022 -20.682 -21.111 -0.429 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Fix_H+ -7.25 -7.25 0.00 H+ + H2(g) -39.60 -42.70 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -4.21 -7.39 -3.18 N2 + NH3(g) -58.52 -56.72 1.80 NH3 + O2(g) -4.10 -6.99 -2.89 O2 + Zn(OH)2(e) -5.91 5.59 11.50 Zn(OH)2 + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 15. +------------------------------------- + + USE solution 1 + USE surface 1 + EQUILIBRIUM_PHASES 1 + Fix_H+ -7.5000e+000 NaOH 10.0 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. +Using surface 1. +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Fix_H+ -7.50 -7.50 0.00 + NaOH is reactant 1.000e+001 1.000e+001 1.094e-005 + +------------------------------Surface composition------------------------------ + +Hfo + 1.013e-005 Surface charge, eq + 1.811e-002 sigma, C/m**2 + 2.418e-002 psi, V + -9.410e-001 -F*psi/RT + 3.902e-001 exp(-F*psi/RT) + 6.000e+002 specific area, m**2/g + 5.400e+001 m**2 for 9.000e-002 g + + +Hfo_s + 5.000e-006 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_sOH 3.746e-006 0.749 3.746e-006 -5.426 + Hfo_sOH2+ 6.997e-007 0.140 6.997e-007 -6.155 + Hfo_sO- 4.595e-007 0.092 4.595e-007 -6.338 + Hfo_sOZn+ 9.474e-008 0.019 9.474e-008 -7.023 + +Hfo_w + 2.000e-004 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_wOH 1.527e-004 0.764 1.527e-004 -3.816 + Hfo_wOH2+ 2.853e-005 0.143 2.853e-005 -4.545 + Hfo_wO- 1.873e-005 0.094 1.873e-005 -4.727 + Hfo_wOZn+ 4.045e-009 0.000 4.045e-009 -8.393 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + N 1.000e-001 1.000e-001 + Na 9.999e-002 9.999e-002 + Zn 1.217e-009 1.217e-009 + +----------------------------Description of solution---------------------------- + + pH = 7.500 Charge balance + pe = 12.237 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 10341 + Density (g/cm3) = 1.00265 + Volume (L) = 1.00584 + Activity of water = 0.997 + Ionic strength = 1.000e-001 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 3.806e-007 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -1.013e-005 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 + Iterations = 10 + Total H = 1.110124e+002 + Total O = 5.580621e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 4.188e-007 3.190e-007 -6.378 -6.496 -0.118 -3.73 + H+ 3.831e-008 3.162e-008 -7.417 -7.500 -0.083 0.00 + H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -42.635 -42.625 0.010 28.61 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -54.813 -54.941 -0.128 18.17 + NH3 0.000e+000 0.000e+000 -56.695 -56.685 0.010 24.46 +N(0) 5.753e-008 + N2 2.876e-008 2.943e-008 -7.541 -7.531 0.010 29.29 +N(3) 1.249e-012 + NO2- 1.249e-012 9.412e-013 -11.903 -12.026 -0.123 25.24 +N(5) 1.000e-001 + NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 +Na 9.999e-002 + Na+ 9.999e-002 7.850e-002 -1.000 -1.105 -0.105 -1.09 + NaOH 2.447e-018 2.504e-018 -17.611 -17.601 0.010 (0) +O(0) 1.438e-007 + O2 7.189e-008 7.357e-008 -7.143 -7.133 0.010 30.40 +Zn 1.217e-009 + Zn+2 1.192e-009 4.484e-010 -8.924 -9.348 -0.425 -23.59 + ZnOH+ 1.983e-011 1.549e-011 -10.703 -10.810 -0.107 (0) + Zn(OH)2 5.479e-012 5.606e-012 -11.261 -11.251 0.010 (0) + Zn(OH)3- 7.152e-016 5.587e-016 -15.146 -15.253 -0.107 (0) + Zn(OH)4-2 7.493e-021 2.791e-021 -20.125 -20.554 -0.429 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Fix_H+ -7.50 -7.50 0.00 H+ + H2(g) -39.52 -42.62 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -4.36 -7.53 -3.18 N2 + NH3(g) -58.48 -56.69 1.80 NH3 + O2(g) -4.24 -7.13 -2.89 O2 + Zn(OH)2(e) -5.85 5.65 11.50 Zn(OH)2 + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 16. +------------------------------------- + + USE solution 1 + USE surface 1 + EQUILIBRIUM_PHASES 1 + Fix_H+ -7.7500e+000 NaOH 10.0 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. +Using surface 1. +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Fix_H+ -7.75 -7.75 0.00 + NaOH is reactant 1.000e+001 1.000e+001 5.407e-006 + +------------------------------Surface composition------------------------------ + +Hfo + 4.962e-006 Surface charge, eq + 8.867e-003 sigma, C/m**2 + 1.217e-002 psi, V + -4.736e-001 -F*psi/RT + 6.228e-001 exp(-F*psi/RT) + 6.000e+002 specific area, m**2/g + 5.400e+001 m**2 for 9.000e-002 g + + +Hfo_s + 5.000e-006 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_sOH 3.760e-006 0.752 3.760e-006 -5.425 + Hfo_sOH2+ 6.303e-007 0.126 6.303e-007 -6.200 + Hfo_sO- 5.139e-007 0.103 5.139e-007 -6.289 + Hfo_sOZn+ 9.548e-008 0.019 9.548e-008 -7.020 + +Hfo_w + 2.000e-004 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_wOH 1.533e-004 0.767 1.533e-004 -3.814 + Hfo_wOH2+ 2.570e-005 0.129 2.570e-005 -4.590 + Hfo_wO- 2.096e-005 0.105 2.096e-005 -4.679 + Hfo_wOZn+ 4.077e-009 0.000 4.077e-009 -8.390 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + N 1.000e-001 1.000e-001 + Na 1.000e-001 1.000e-001 + Zn 4.403e-010 4.403e-010 + +----------------------------Description of solution---------------------------- + + pH = 7.750 Charge balance + pe = 11.952 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 10341 + Density (g/cm3) = 1.00265 + Volume (L) = 1.00584 + Activity of water = 0.997 + Ionic strength = 1.000e-001 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 7.233e-007 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.962e-006 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 11 + Total H = 1.110124e+002 + Total O = 5.580621e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 7.448e-007 5.672e-007 -6.128 -6.246 -0.118 -3.73 + H+ 2.155e-008 1.778e-008 -7.667 -7.750 -0.083 0.00 + H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -42.563 -42.553 0.010 28.61 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -55.027 -55.155 -0.128 18.17 + NH3 0.000e+000 0.000e+000 -56.659 -56.649 0.010 24.46 +N(0) 4.139e-008 + N2 2.070e-008 2.118e-008 -7.684 -7.674 0.010 29.29 +N(3) 1.473e-012 + NO2- 1.473e-012 1.109e-012 -11.832 -11.955 -0.123 25.24 +N(5) 1.000e-001 + NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 +Na 1.000e-001 + Na+ 1.000e-001 7.851e-002 -1.000 -1.105 -0.105 -1.09 + NaOH 4.352e-018 4.453e-018 -17.361 -17.351 0.010 (0) +O(0) 1.035e-007 + O2 5.174e-008 5.295e-008 -7.286 -7.276 0.010 30.40 +Zn 4.403e-010 + Zn+2 4.217e-010 1.586e-010 -9.375 -9.800 -0.425 -23.59 + ZnOH+ 1.248e-011 9.748e-012 -10.904 -11.011 -0.107 (0) + Zn(OH)2 6.129e-012 6.272e-012 -11.213 -11.203 0.010 (0) + Zn(OH)3- 1.423e-015 1.112e-015 -14.847 -14.954 -0.107 (0) + Zn(OH)4-2 2.651e-020 9.873e-021 -19.577 -20.006 -0.429 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Fix_H+ -7.75 -7.75 0.00 H+ + H2(g) -39.45 -42.55 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -4.50 -7.67 -3.18 N2 + NH3(g) -58.45 -56.65 1.80 NH3 + O2(g) -4.38 -7.28 -2.89 O2 + Zn(OH)2(e) -5.80 5.70 11.50 Zn(OH)2 + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 17. +------------------------------------- + + USE solution 1 + USE surface 1 + EQUILIBRIUM_PHASES 1 + Fix_H+ -8 NaOH 10.0 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 1. +Using surface 1. +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Fix_H+ -8.00 -8.00 0.00 + NaOH is reactant 1.000e+001 1.000e+001 -1.389e-007 + +------------------------------Surface composition------------------------------ + +Hfo + 1.787e-008 Surface charge, eq + 3.193e-005 sigma, C/m**2 + 4.423e-005 psi, V + -1.722e-003 -F*psi/RT + 9.983e-001 exp(-F*psi/RT) + 6.000e+002 specific area, m**2/g + 5.400e+001 m**2 for 9.000e-002 g + + +Hfo_s + 5.000e-006 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_sOH 3.765e-006 0.753 3.765e-006 -5.424 + Hfo_sO- 5.708e-007 0.114 5.708e-007 -6.244 + Hfo_sOH2+ 5.688e-007 0.114 5.688e-007 -6.245 + Hfo_sOZn+ 9.575e-008 0.019 9.575e-008 -7.019 + +Hfo_w + 2.000e-004 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_wOH 1.535e-004 0.768 1.535e-004 -3.814 + Hfo_wO- 2.328e-005 0.116 2.328e-005 -4.633 + Hfo_wOH2+ 2.320e-005 0.116 2.320e-005 -4.635 + Hfo_wOZn+ 4.089e-009 0.000 4.089e-009 -8.388 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + N 1.000e-001 1.000e-001 + Na 1.000e-001 1.000e-001 + Zn 1.628e-010 1.628e-010 + +----------------------------Description of solution---------------------------- + + pH = 8.000 Charge balance + pe = 11.666 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 10341 + Density (g/cm3) = 1.00265 + Volume (L) = 1.00584 + Activity of water = 0.997 + Ionic strength = 1.000e-001 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.312e-006 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -1.787e-008 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 11 + Total H = 1.110124e+002 + Total O = 5.580622e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.324e-006 1.009e-006 -5.878 -5.996 -0.118 -3.73 + H+ 1.212e-008 1.000e-008 -7.917 -8.000 -0.083 0.00 + H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -42.492 -42.482 0.010 28.61 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -55.241 -55.369 -0.128 18.17 + NH3 0.000e+000 0.000e+000 -56.624 -56.614 0.010 24.46 +N(0) 2.979e-008 + N2 1.490e-008 1.524e-008 -7.827 -7.817 0.010 29.29 +N(3) 1.736e-012 + NO2- 1.736e-012 1.308e-012 -11.760 -11.883 -0.123 25.24 +N(5) 1.000e-001 + NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 +Na 1.000e-001 + Na+ 1.000e-001 7.851e-002 -1.000 -1.105 -0.105 -1.09 + NaOH 7.739e-018 7.920e-018 -17.111 -17.101 0.010 (0) +O(0) 7.448e-008 + O2 3.724e-008 3.811e-008 -7.429 -7.419 0.010 30.40 +Zn 1.628e-010 + Zn+2 1.482e-010 5.574e-011 -9.829 -10.254 -0.425 -23.59 + ZnOH+ 7.797e-012 6.091e-012 -11.108 -11.215 -0.107 (0) + Zn(OH)2 6.811e-012 6.969e-012 -11.167 -11.157 0.010 (0) + Zn(OH)3- 2.812e-015 2.196e-015 -14.551 -14.658 -0.107 (0) + Zn(OH)4-2 9.315e-020 3.469e-020 -19.031 -19.460 -0.429 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Fix_H+ -8.00 -8.00 0.00 H+ + H2(g) -39.38 -42.48 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -4.64 -7.82 -3.18 N2 + NH3(g) -58.41 -56.61 1.80 NH3 + O2(g) -4.53 -7.42 -2.89 O2 + Zn(OH)2(e) -5.76 5.74 11.50 Zn(OH)2 + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 18. +------------------------------------- + + END +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 19. +------------------------------------- + + USER_GRAPH 1 + -detach + END +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 20. +------------------------------------- + + USER_GRAPH 2 Example 8 + -chart_title "Total Zn = 1e-4 molal" + -headings pH Zn_solute Zn_weak_sites Zn_strong_sites Charge_balance + -axis_titles pH "Moles per kilogram water" "Charge balance, in milliequivalents" + -axis_scale x_axis 5.0 8.0 1 0.25 + -axis_scale y_axis 1e-8 1e-3 1 1 log + -axis_scale sy_axis -0.15 0 0.03 + -start + 10 GRAPH_X -LA("H+") + 20 GRAPH_Y MOL("Zn+2"), MOL("Hfo_wOZn+"), MOL("Hfo_sOZn+") + 30 GRAPH_SY CHARGE_BALANCE * 1e3 + -end + USE solution 2 + USE surface 1 + EQUILIBRIUM_PHASES 1 + Fix_H+ -5 NaOH 10.0 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 2. +Using surface 1. +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Fix_H+ -5.00 -5.00 0.00 + NaOH is reactant 1.000e+001 1.000e+001 1.399e-004 + +------------------------------Surface composition------------------------------ + +Hfo + 1.124e-004 Surface charge, eq + 2.008e-001 sigma, C/m**2 + 1.228e-001 psi, V + -4.780e+000 -F*psi/RT + 8.398e-003 exp(-F*psi/RT) + 6.000e+002 specific area, m**2/g + 5.400e+001 m**2 for 9.000e-002 g + + +Hfo_s + 5.000e-006 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_sOH2+ 2.612e-006 0.522 2.612e-006 -5.583 + Hfo_sOH 2.055e-006 0.411 2.055e-006 -5.687 + Hfo_sOZn+ 2.958e-007 0.059 2.958e-007 -6.529 + Hfo_sO- 3.704e-008 0.007 3.704e-008 -7.431 + +Hfo_w + 2.000e-004 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_wOH2+ 1.110e-004 0.555 1.110e-004 -3.954 + Hfo_wOH 8.737e-005 0.437 8.737e-005 -4.059 + Hfo_wO- 1.575e-006 0.008 1.575e-006 -5.803 + Hfo_wOZn+ 1.317e-008 0.000 1.317e-008 -7.881 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + N 1.000e-001 1.000e-001 + Na 9.967e-002 9.967e-002 + Zn 9.969e-005 9.969e-005 + +----------------------------Description of solution---------------------------- + + pH = 5.000 Charge balance + pe = 15.095 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 10337 + Density (g/cm3) = 1.00265 + Volume (L) = 1.00583 + Activity of water = 0.997 + Ionic strength = 1.000e-001 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = -1.211e-005 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -1.124e-004 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.06 + Iterations = 21 + Total H = 1.110122e+002 + Total O = 5.580609e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 1.212e-005 1.000e-005 -4.917 -5.000 -0.083 0.00 + OH- 1.325e-009 1.009e-009 -8.878 -8.996 -0.118 -3.73 + H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -43.349 -43.339 0.010 28.61 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -52.670 -52.798 -0.128 18.17 + NH3 0.000e+000 0.000e+000 -57.052 -57.042 0.010 24.46 +N(0) 1.543e-006 + N2 7.716e-007 7.896e-007 -6.113 -6.103 0.010 29.29 +N(3) 2.412e-013 + NO2- 2.412e-013 1.817e-013 -12.618 -12.741 -0.123 25.24 +N(5) 1.000e-001 + NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 +Na 9.967e-002 + Na+ 9.967e-002 7.825e-002 -1.001 -1.107 -0.105 -1.09 + NaOH 7.714e-021 7.893e-021 -20.113 -20.103 0.010 (0) +O(0) 3.857e-006 + O2 1.929e-006 1.974e-006 -5.715 -5.705 0.010 30.40 +Zn 9.969e-005 + Zn+2 9.969e-005 3.749e-005 -4.001 -4.426 -0.425 -23.59 + ZnOH+ 5.245e-009 4.097e-009 -8.280 -8.388 -0.107 (0) + Zn(OH)2 4.582e-012 4.688e-012 -11.339 -11.329 0.010 (0) + Zn(OH)3- 1.891e-018 1.478e-018 -17.723 -17.830 -0.107 (0) + Zn(OH)4-2 6.267e-026 2.334e-026 -25.203 -25.632 -0.429 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Fix_H+ -5.00 -5.00 0.00 H+ + H2(g) -40.24 -43.34 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -2.93 -6.10 -3.18 N2 + NH3(g) -58.84 -57.04 1.80 NH3 + O2(g) -2.81 -5.70 -2.89 O2 + Zn(OH)2(e) -5.93 5.57 11.50 Zn(OH)2 + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 21. +------------------------------------- + + USE solution 2 + USE surface 1 + EQUILIBRIUM_PHASES 1 + Fix_H+ -5.2500e+000 NaOH 10.0 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 2. +Using surface 1. +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Fix_H+ -5.25 -5.25 0.00 + NaOH is reactant 1.000e+001 1.000e+001 1.177e-004 + +------------------------------Surface composition------------------------------ + +Hfo + 9.689e-005 Surface charge, eq + 1.731e-001 sigma, C/m**2 + 1.153e-001 psi, V + -4.489e+000 -F*psi/RT + 1.123e-002 exp(-F*psi/RT) + 6.000e+002 specific area, m**2/g + 5.400e+001 m**2 for 9.000e-002 g + + +Hfo_s + 5.000e-006 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_sOH 2.155e-006 0.431 2.155e-006 -5.667 + Hfo_sOH2+ 2.059e-006 0.412 2.059e-006 -5.686 + Hfo_sOZn+ 7.340e-007 0.147 7.340e-007 -6.134 + Hfo_sO- 5.165e-008 0.010 5.166e-008 -7.287 + +Hfo_w + 2.000e-004 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_wOH 1.010e-004 0.505 1.010e-004 -3.996 + Hfo_wOH2+ 9.653e-005 0.483 9.653e-005 -4.015 + Hfo_wO- 2.421e-006 0.012 2.421e-006 -5.616 + Hfo_wOZn+ 3.603e-008 0.000 3.603e-008 -7.443 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + N 1.000e-001 1.000e-001 + Na 9.970e-002 9.970e-002 + Zn 9.923e-005 9.923e-005 + +----------------------------Description of solution---------------------------- + + pH = 5.250 Charge balance + pe = 14.809 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 10337 + Density (g/cm3) = 1.00265 + Volume (L) = 1.00583 + Activity of water = 0.997 + Ionic strength = 1.000e-001 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = -6.802e-006 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -9.689e-005 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05 + Iterations = 22 + Total H = 1.110122e+002 + Total O = 5.580611e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 6.813e-006 5.623e-006 -5.167 -5.250 -0.083 0.00 + OH- 2.355e-009 1.794e-009 -8.628 -8.746 -0.118 -3.73 + H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -43.278 -43.268 0.010 28.61 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -52.884 -53.012 -0.128 18.17 + NH3 0.000e+000 0.000e+000 -57.017 -57.007 0.010 24.46 +N(0) 1.110e-006 + N2 5.552e-007 5.682e-007 -6.256 -6.246 0.010 29.29 +N(3) 2.843e-013 + NO2- 2.843e-013 2.142e-013 -12.546 -12.669 -0.123 25.24 +N(5) 1.000e-001 + NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 +Na 9.970e-002 + Na+ 9.970e-002 7.827e-002 -1.001 -1.106 -0.105 -1.09 + NaOH 1.372e-020 1.404e-020 -19.863 -19.853 0.010 (0) +O(0) 2.776e-006 + O2 1.388e-006 1.420e-006 -5.858 -5.848 0.010 30.40 +Zn 9.923e-005 + Zn+2 9.922e-005 3.732e-005 -4.003 -4.428 -0.425 -23.59 + ZnOH+ 9.283e-009 7.252e-009 -8.032 -8.140 -0.107 (0) + Zn(OH)2 1.442e-011 1.476e-011 -10.841 -10.831 0.010 (0) + Zn(OH)3- 1.059e-017 8.270e-018 -16.975 -17.083 -0.107 (0) + Zn(OH)4-2 6.238e-025 2.323e-025 -24.205 -24.634 -0.429 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Fix_H+ -5.25 -5.25 0.00 H+ + H2(g) -40.17 -43.27 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -3.07 -6.25 -3.18 N2 + NH3(g) -58.80 -57.01 1.80 NH3 + O2(g) -2.96 -5.85 -2.89 O2 + Zn(OH)2(e) -5.43 6.07 11.50 Zn(OH)2 + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 22. +------------------------------------- + + USE solution 2 + USE surface 1 + EQUILIBRIUM_PHASES 1 + Fix_H+ -5.5000e+000 NaOH 10.0 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 2. +Using surface 1. +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Fix_H+ -5.50 -5.50 0.00 + NaOH is reactant 1.000e+001 1.000e+001 9.831e-005 + +------------------------------Surface composition------------------------------ + +Hfo + 8.259e-005 Surface charge, eq + 1.476e-001 sigma, C/m**2 + 1.073e-001 psi, V + -4.178e+000 -F*psi/RT + 1.533e-002 exp(-F*psi/RT) + 6.000e+002 specific area, m**2/g + 5.400e+001 m**2 for 9.000e-002 g + + +Hfo_s + 5.000e-006 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_sOH 1.935e-006 0.387 1.935e-006 -5.713 + Hfo_sOZn+ 1.585e-006 0.317 1.585e-006 -5.800 + Hfo_sOH2+ 1.419e-006 0.284 1.419e-006 -5.848 + Hfo_sO- 6.044e-008 0.012 6.044e-008 -7.219 + +Hfo_w + 2.000e-004 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_wOH 1.133e-004 0.566 1.133e-004 -3.946 + Hfo_wOH2+ 8.309e-005 0.415 8.309e-005 -4.080 + Hfo_wO- 3.538e-006 0.018 3.538e-006 -5.451 + Hfo_wOZn+ 9.715e-008 0.000 9.715e-008 -7.013 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + N 1.000e-001 1.000e-001 + Na 9.972e-002 9.972e-002 + Zn 9.832e-005 9.832e-005 + +----------------------------Description of solution---------------------------- + + pH = 5.500 Charge balance + pe = 14.523 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 10336 + Density (g/cm3) = 1.00265 + Volume (L) = 1.00583 + Activity of water = 0.997 + Ionic strength = 1.001e-001 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = -3.811e-006 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -8.259e-005 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.04 + Iterations = 22 + Total H = 1.110123e+002 + Total O = 5.580613e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 3.831e-006 3.162e-006 -5.417 -5.500 -0.083 0.00 + OH- 4.189e-009 3.190e-009 -8.378 -8.496 -0.118 -3.73 + H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -43.206 -43.196 0.010 28.61 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -53.099 -53.227 -0.128 18.17 + NH3 0.000e+000 0.000e+000 -56.981 -56.971 0.010 24.46 +N(0) 7.992e-007 + N2 3.996e-007 4.089e-007 -6.398 -6.388 0.010 29.29 +N(3) 3.351e-013 + NO2- 3.351e-013 2.525e-013 -12.475 -12.598 -0.123 25.24 +N(5) 1.000e-001 + NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 +Na 9.972e-002 + Na+ 9.972e-002 7.828e-002 -1.001 -1.106 -0.105 -1.09 + NaOH 2.440e-020 2.497e-020 -19.613 -19.603 0.010 (0) +O(0) 1.998e-006 + O2 9.990e-007 1.022e-006 -6.000 -5.990 0.010 30.40 +Zn 9.832e-005 + Zn+2 9.830e-005 3.697e-005 -4.007 -4.432 -0.425 -23.59 + ZnOH+ 1.636e-008 1.278e-008 -7.786 -7.894 -0.107 (0) + Zn(OH)2 4.518e-011 4.623e-011 -10.345 -10.335 0.010 (0) + Zn(OH)3- 5.898e-017 4.607e-017 -16.229 -16.337 -0.107 (0) + Zn(OH)4-2 6.180e-024 2.301e-024 -23.209 -23.638 -0.429 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Fix_H+ -5.50 -5.50 0.00 H+ + H2(g) -40.10 -43.20 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -3.21 -6.39 -3.18 N2 + NH3(g) -58.77 -56.97 1.80 NH3 + O2(g) -3.10 -5.99 -2.89 O2 + Zn(OH)2(e) -4.94 6.56 11.50 Zn(OH)2 + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 23. +------------------------------------- + + USE solution 2 + USE surface 1 + EQUILIBRIUM_PHASES 1 + Fix_H+ -5.7500e+000 NaOH 10.0 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 2. +Using surface 1. +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Fix_H+ -5.75 -5.75 0.00 + NaOH is reactant 1.000e+001 1.000e+001 8.082e-005 + +------------------------------Surface composition------------------------------ + +Hfo + 6.970e-005 Surface charge, eq + 1.245e-001 sigma, C/m**2 + 9.893e-002 psi, V + -3.851e+000 -F*psi/RT + 2.126e-002 exp(-F*psi/RT) + 6.000e+002 specific area, m**2/g + 5.400e+001 m**2 for 9.000e-002 g + + +Hfo_s + 5.000e-006 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_sOZn+ 2.764e-006 0.553 2.764e-006 -5.558 + Hfo_sOH 1.387e-006 0.277 1.387e-006 -5.858 + Hfo_sOH2+ 7.937e-007 0.159 7.937e-007 -6.100 + Hfo_sO- 5.552e-008 0.011 5.552e-008 -7.256 + +Hfo_w + 2.000e-004 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_wOH 1.239e-004 0.619 1.239e-004 -3.907 + Hfo_wOH2+ 7.090e-005 0.354 7.090e-005 -4.149 + Hfo_wO- 4.959e-006 0.025 4.959e-006 -5.305 + Hfo_wOZn+ 2.585e-007 0.001 2.585e-007 -6.588 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + N 1.000e-001 1.000e-001 + Na 9.973e-002 9.973e-002 + Zn 9.698e-005 9.698e-005 + +----------------------------Description of solution---------------------------- + + pH = 5.750 Charge balance + pe = 14.237 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 10336 + Density (g/cm3) = 1.00265 + Volume (L) = 1.00583 + Activity of water = 0.997 + Ionic strength = 1.001e-001 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = -2.118e-006 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -6.970e-005 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03 + Iterations = 22 + Total H = 1.110123e+002 + Total O = 5.580615e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 2.155e-006 1.778e-006 -5.667 -5.750 -0.083 0.00 + OH- 7.449e-009 5.672e-009 -8.128 -8.246 -0.118 -3.73 + H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -43.135 -43.125 0.010 28.61 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -53.313 -53.441 -0.128 18.17 + NH3 0.000e+000 0.000e+000 -56.945 -56.935 0.010 24.46 +N(0) 5.751e-007 + N2 2.876e-007 2.943e-007 -6.541 -6.531 0.010 29.29 +N(3) 3.950e-013 + NO2- 3.950e-013 2.976e-013 -12.403 -12.526 -0.123 25.24 +N(5) 1.000e-001 + NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 +Na 9.973e-002 + Na+ 9.973e-002 7.830e-002 -1.001 -1.106 -0.105 -1.09 + NaOH 4.340e-020 4.441e-020 -19.362 -19.352 0.010 (0) +O(0) 1.438e-006 + O2 7.189e-007 7.357e-007 -6.143 -6.133 0.010 30.40 +Zn 9.698e-005 + Zn+2 9.695e-005 3.646e-005 -4.013 -4.438 -0.425 -23.59 + ZnOH+ 2.868e-008 2.241e-008 -7.542 -7.650 -0.107 (0) + Zn(OH)2 1.409e-010 1.442e-010 -9.851 -9.841 0.010 (0) + Zn(OH)3- 3.271e-016 2.555e-016 -15.485 -15.593 -0.107 (0) + Zn(OH)4-2 6.095e-023 2.270e-023 -22.215 -22.644 -0.429 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Fix_H+ -5.75 -5.75 0.00 H+ + H2(g) -40.02 -43.12 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -3.36 -6.53 -3.18 N2 + NH3(g) -58.73 -56.94 1.80 NH3 + O2(g) -3.24 -6.13 -2.89 O2 + Zn(OH)2(e) -4.44 7.06 11.50 Zn(OH)2 + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 24. +------------------------------------- + + USE solution 2 + USE surface 1 + EQUILIBRIUM_PHASES 1 + Fix_H+ -6 NaOH 10.0 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 2. +Using surface 1. +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Fix_H+ -6.00 -6.00 0.00 + NaOH is reactant 1.000e+001 1.000e+001 6.522e-005 + +------------------------------Surface composition------------------------------ + +Hfo + 5.821e-005 Surface charge, eq + 1.040e-001 sigma, C/m**2 + 9.013e-002 psi, V + -3.508e+000 -F*psi/RT + 2.995e-002 exp(-F*psi/RT) + 6.000e+002 specific area, m**2/g + 5.400e+001 m**2 for 9.000e-002 g + + +Hfo_s + 5.000e-006 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_sOZn+ 3.828e-006 0.766 3.828e-006 -5.417 + Hfo_sOH 7.791e-007 0.156 7.791e-007 -6.108 + Hfo_sOH2+ 3.532e-007 0.071 3.532e-007 -6.452 + Hfo_sO- 3.937e-008 0.008 3.937e-008 -7.405 + +Hfo_w + 2.000e-004 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_wOH 1.325e-004 0.663 1.325e-004 -3.878 + Hfo_wOH2+ 6.008e-005 0.300 6.008e-005 -4.221 + Hfo_wO- 6.698e-006 0.033 6.698e-006 -5.174 + Hfo_wOZn+ 6.820e-007 0.003 6.820e-007 -6.166 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + N 1.000e-001 1.000e-001 + Na 9.975e-002 9.975e-002 + Zn 9.549e-005 9.549e-005 + +----------------------------Description of solution---------------------------- + + pH = 6.000 Charge balance + pe = 13.952 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 10337 + Density (g/cm3) = 1.00265 + Volume (L) = 1.00583 + Activity of water = 0.997 + Ionic strength = 1.001e-001 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = -1.147e-006 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -5.821e-005 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03 + Iterations = 24 + Total H = 1.110123e+002 + Total O = 5.580617e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 1.212e-006 1.000e-006 -5.917 -6.000 -0.083 0.00 + OH- 1.325e-008 1.009e-008 -7.878 -7.996 -0.118 -3.73 + H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -43.063 -43.053 0.010 28.61 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -53.527 -53.655 -0.128 18.17 + NH3 0.000e+000 0.000e+000 -56.909 -56.899 0.010 24.46 +N(0) 4.139e-007 + N2 2.070e-007 2.118e-007 -6.684 -6.674 0.010 29.29 +N(3) 4.657e-013 + NO2- 4.657e-013 3.508e-013 -12.332 -12.455 -0.123 25.24 +N(5) 1.000e-001 + NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 +Na 9.975e-002 + Na+ 9.975e-002 7.831e-002 -1.001 -1.106 -0.105 -1.09 + NaOH 7.719e-020 7.899e-020 -19.112 -19.102 0.010 (0) +O(0) 1.035e-006 + O2 5.174e-007 5.295e-007 -6.286 -6.276 0.010 30.40 +Zn 9.549e-005 + Zn+2 9.544e-005 3.589e-005 -4.020 -4.445 -0.425 -23.59 + ZnOH+ 5.021e-008 3.922e-008 -7.299 -7.406 -0.107 (0) + Zn(OH)2 4.386e-010 4.488e-010 -9.358 -9.348 0.010 (0) + Zn(OH)3- 1.811e-015 1.414e-015 -14.742 -14.849 -0.107 (0) + Zn(OH)4-2 6.000e-022 2.234e-022 -21.222 -21.651 -0.429 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Fix_H+ -6.00 -6.00 0.00 H+ + H2(g) -39.95 -43.05 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -3.50 -6.67 -3.18 N2 + NH3(g) -58.70 -56.90 1.80 NH3 + O2(g) -3.38 -6.28 -2.89 O2 + Zn(OH)2(e) -3.95 7.55 11.50 Zn(OH)2 + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 25. +------------------------------------- + + USE solution 2 + USE surface 1 + EQUILIBRIUM_PHASES 1 + Fix_H+ -6.2500e+000 NaOH 10.0 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 2. +Using surface 1. +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Fix_H+ -6.25 -6.25 0.00 + NaOH is reactant 1.000e+001 1.000e+001 5.093e-005 + +------------------------------Surface composition------------------------------ + +Hfo + 4.811e-005 Surface charge, eq + 8.597e-002 sigma, C/m**2 + 8.102e-002 psi, V + -3.154e+000 -F*psi/RT + 4.270e-002 exp(-F*psi/RT) + 6.000e+002 specific area, m**2/g + 5.400e+001 m**2 for 9.000e-002 g + + +Hfo_s + 5.000e-006 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_sOZn+ 4.478e-006 0.896 4.478e-006 -5.349 + Hfo_sOH 3.663e-007 0.073 3.663e-007 -6.436 + Hfo_sOH2+ 1.331e-007 0.027 1.331e-007 -6.876 + Hfo_sO- 2.309e-008 0.005 2.309e-008 -7.637 + +Hfo_w + 2.000e-004 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_wOH 1.390e-004 0.695 1.390e-004 -3.857 + Hfo_wOH2+ 5.050e-005 0.253 5.050e-005 -4.297 + Hfo_wO- 8.759e-006 0.044 8.759e-006 -5.058 + Hfo_wOZn+ 1.779e-006 0.009 1.779e-006 -5.750 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + N 1.000e-001 1.000e-001 + Na 9.976e-002 9.976e-002 + Zn 9.374e-005 9.374e-005 + +----------------------------Description of solution---------------------------- + + pH = 6.250 Charge balance + pe = 13.666 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 10337 + Density (g/cm3) = 1.00265 + Volume (L) = 1.00583 + Activity of water = 0.997 + Ionic strength = 1.001e-001 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = -5.675e-007 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.811e-005 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02 + Iterations = 22 + Total H = 1.110124e+002 + Total O = 5.580618e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 6.813e-007 5.623e-007 -6.167 -6.250 -0.083 0.00 + OH- 2.355e-008 1.794e-008 -7.628 -7.746 -0.118 -3.73 + H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -42.992 -42.982 0.010 28.61 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -53.741 -53.869 -0.128 18.17 + NH3 0.000e+000 0.000e+000 -56.874 -56.864 0.010 24.46 +N(0) 2.980e-007 + N2 1.490e-007 1.525e-007 -6.827 -6.817 0.010 29.29 +N(3) 5.489e-013 + NO2- 5.489e-013 4.136e-013 -12.260 -12.383 -0.123 25.24 +N(5) 1.000e-001 + NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 +Na 9.976e-002 + Na+ 9.976e-002 7.832e-002 -1.001 -1.106 -0.105 -1.09 + NaOH 1.373e-019 1.405e-019 -18.862 -18.852 0.010 (0) +O(0) 7.447e-007 + O2 3.723e-007 3.810e-007 -6.429 -6.419 0.010 30.40 +Zn 9.374e-005 + Zn+2 9.365e-005 3.522e-005 -4.028 -4.453 -0.425 -23.59 + ZnOH+ 8.762e-008 6.845e-008 -7.057 -7.165 -0.107 (0) + Zn(OH)2 1.361e-009 1.393e-009 -8.866 -8.856 0.010 (0) + Zn(OH)3- 9.992e-015 7.805e-015 -14.000 -14.108 -0.107 (0) + Zn(OH)4-2 5.888e-021 2.192e-021 -20.230 -20.659 -0.429 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Fix_H+ -6.25 -6.25 0.00 H+ + H2(g) -39.88 -42.98 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -3.64 -6.82 -3.18 N2 + NH3(g) -58.66 -56.86 1.80 NH3 + O2(g) -3.53 -6.42 -2.89 O2 + Zn(OH)2(e) -3.46 8.04 11.50 Zn(OH)2 + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 26. +------------------------------------- + + USE solution 2 + USE surface 1 + EQUILIBRIUM_PHASES 1 + Fix_H+ -6.5000e+000 NaOH 10.0 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 2. +Using surface 1. +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Fix_H+ -6.50 -6.50 0.00 + NaOH is reactant 1.000e+001 1.000e+001 3.593e-005 + +------------------------------Surface composition------------------------------ + +Hfo + 3.957e-005 Surface charge, eq + 7.070e-002 sigma, C/m**2 + 7.195e-002 psi, V + -2.801e+000 -F*psi/RT + 6.077e-002 exp(-F*psi/RT) + 6.000e+002 specific area, m**2/g + 5.400e+001 m**2 for 9.000e-002 g + + +Hfo_s + 5.000e-006 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_sOZn+ 4.781e-006 0.956 4.781e-006 -5.320 + Hfo_sOH 1.598e-007 0.032 1.598e-007 -6.797 + Hfo_sOH2+ 4.647e-008 0.009 4.647e-008 -7.333 + Hfo_sO- 1.258e-008 0.003 1.258e-008 -7.900 + +Hfo_w + 2.000e-004 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_wOH 1.428e-004 0.714 1.428e-004 -3.845 + Hfo_wOH2+ 4.152e-005 0.208 4.152e-005 -4.382 + Hfo_wO- 1.124e-005 0.056 1.124e-005 -4.949 + Hfo_wOZn+ 4.474e-006 0.022 4.474e-006 -5.349 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + N 1.000e-001 1.000e-001 + Na 9.978e-002 9.978e-002 + Zn 9.075e-005 9.075e-005 + +----------------------------Description of solution---------------------------- + + pH = 6.500 Charge balance + pe = 13.380 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 10337 + Density (g/cm3) = 1.00265 + Volume (L) = 1.00583 + Activity of water = 0.997 + Ionic strength = 1.001e-001 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = -1.822e-007 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -3.957e-005 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02 + Iterations = 22 + Total H = 1.110124e+002 + Total O = 5.580620e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 3.832e-007 3.162e-007 -6.417 -6.500 -0.083 0.00 + OH- 4.189e-008 3.190e-008 -7.378 -7.496 -0.118 -3.73 + H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -42.920 -42.910 0.010 28.61 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -53.955 -54.083 -0.128 18.17 + NH3 0.000e+000 0.000e+000 -56.837 -56.827 0.010 24.46 +N(0) 2.147e-007 + N2 1.074e-007 1.099e-007 -6.969 -6.959 0.010 29.29 +N(3) 6.473e-013 + NO2- 6.473e-013 4.876e-013 -12.189 -12.312 -0.123 25.24 +N(5) 1.000e-001 + NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 +Na 9.978e-002 + Na+ 9.978e-002 7.833e-002 -1.001 -1.106 -0.105 -1.09 + NaOH 2.442e-019 2.499e-019 -18.612 -18.602 0.010 (0) +O(0) 5.356e-007 + O2 2.678e-007 2.741e-007 -6.572 -6.562 0.010 30.40 +Zn 9.075e-005 + Zn+2 9.059e-005 3.407e-005 -4.043 -4.468 -0.425 -23.59 + ZnOH+ 1.507e-007 1.177e-007 -6.822 -6.929 -0.107 (0) + Zn(OH)2 4.163e-009 4.260e-009 -8.381 -8.371 0.010 (0) + Zn(OH)3- 5.435e-014 4.246e-014 -13.265 -13.372 -0.107 (0) + Zn(OH)4-2 5.695e-020 2.121e-020 -19.245 -19.674 -0.429 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Fix_H+ -6.50 -6.50 0.00 H+ + H2(g) -39.81 -42.91 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -3.78 -6.96 -3.18 N2 + NH3(g) -58.62 -56.83 1.80 NH3 + O2(g) -3.67 -6.56 -2.89 O2 + Zn(OH)2(e) -2.97 8.53 11.50 Zn(OH)2 + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 27. +------------------------------------- + + USE solution 2 + USE surface 1 + EQUILIBRIUM_PHASES 1 + Fix_H+ -6.7500e+000 NaOH 10.0 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 2. +Using surface 1. +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Fix_H+ -6.75 -6.75 0.00 + NaOH is reactant 1.000e+001 1.000e+001 1.705e-005 + +------------------------------Surface composition------------------------------ + +Hfo + 3.287e-005 Surface charge, eq + 5.874e-002 sigma, C/m**2 + 6.371e-002 psi, V + -2.480e+000 -F*psi/RT + 8.376e-002 exp(-F*psi/RT) + 6.000e+002 specific area, m**2/g + 5.400e+001 m**2 for 9.000e-002 g + + +Hfo_s + 5.000e-006 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_sOZn+ 4.905e-006 0.981 4.905e-006 -5.309 + Hfo_sOH 7.162e-008 0.014 7.162e-008 -7.145 + Hfo_sOH2+ 1.615e-008 0.003 1.615e-008 -7.792 + Hfo_sO- 7.277e-009 0.001 7.277e-009 -8.138 + +Hfo_w + 2.000e-004 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_wOH 1.430e-004 0.715 1.430e-004 -3.845 + Hfo_wOH2+ 3.224e-005 0.161 3.224e-005 -4.492 + Hfo_wO- 1.453e-005 0.073 1.453e-005 -4.838 + Hfo_wOZn+ 1.025e-005 0.051 1.025e-005 -4.989 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + N 1.000e-001 1.000e-001 + Na 9.980e-002 9.980e-002 + Zn 8.484e-005 8.484e-005 + +----------------------------Description of solution---------------------------- + + pH = 6.750 Charge balance + pe = 13.094 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 10338 + Density (g/cm3) = 1.00265 + Volume (L) = 1.00584 + Activity of water = 0.997 + Ionic strength = 1.001e-001 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.338e-007 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -3.287e-005 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02 + Iterations = 22 + Total H = 1.110124e+002 + Total O = 5.580621e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 2.155e-007 1.778e-007 -6.667 -6.750 -0.083 0.00 + OH- 7.449e-008 5.672e-008 -7.128 -7.246 -0.118 -3.73 + H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -42.849 -42.839 0.010 28.61 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -54.169 -54.297 -0.128 18.17 + NH3 0.000e+000 0.000e+000 -56.802 -56.792 0.010 24.46 +N(0) 1.546e-007 + N2 7.730e-008 7.910e-008 -7.112 -7.102 0.010 29.29 +N(3) 7.630e-013 + NO2- 7.630e-013 5.748e-013 -12.117 -12.240 -0.123 25.24 +N(5) 1.000e-001 + NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 +Na 9.980e-002 + Na+ 9.980e-002 7.835e-002 -1.001 -1.106 -0.105 -1.09 + NaOH 4.343e-019 4.444e-019 -18.362 -18.352 0.010 (0) +O(0) 3.854e-007 + O2 1.927e-007 1.972e-007 -6.715 -6.705 0.010 30.40 +Zn 8.484e-005 + Zn+2 8.458e-005 3.181e-005 -4.073 -4.497 -0.425 -23.59 + ZnOH+ 2.502e-007 1.955e-007 -6.602 -6.709 -0.107 (0) + Zn(OH)2 1.229e-008 1.258e-008 -7.910 -7.900 0.010 (0) + Zn(OH)3- 2.854e-013 2.229e-013 -12.545 -12.652 -0.107 (0) + Zn(OH)4-2 5.317e-019 1.980e-019 -18.274 -18.703 -0.429 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Fix_H+ -6.75 -6.75 0.00 H+ + H2(g) -39.74 -42.84 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -3.93 -7.10 -3.18 N2 + NH3(g) -58.59 -56.79 1.80 NH3 + O2(g) -3.81 -6.71 -2.89 O2 + Zn(OH)2(e) -2.50 9.00 11.50 Zn(OH)2 + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 28. +------------------------------------- + + USE solution 2 + USE surface 1 + EQUILIBRIUM_PHASES 1 + Fix_H+ -7 NaOH 10.0 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 2. +Using surface 1. +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Fix_H+ -7.00 -7.00 0.00 + NaOH is reactant 1.000e+001 1.000e+001 -7.649e-006 + +------------------------------Surface composition------------------------------ + +Hfo + 2.819e-005 Surface charge, eq + 5.037e-002 sigma, C/m**2 + 5.718e-002 psi, V + -2.226e+000 -F*psi/RT + 1.080e-001 exp(-F*psi/RT) + 6.000e+002 specific area, m**2/g + 5.400e+001 m**2 for 9.000e-002 g + + +Hfo_s + 5.000e-006 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_sOZn+ 4.953e-006 0.991 4.953e-006 -5.305 + Hfo_sOH 3.577e-008 0.007 3.577e-008 -7.447 + Hfo_sOH2+ 5.846e-009 0.001 5.846e-009 -8.233 + Hfo_sO- 5.014e-009 0.001 5.014e-009 -8.300 + +Hfo_w + 2.000e-004 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_wOH 1.381e-004 0.690 1.381e-004 -3.860 + Hfo_wOH2+ 2.256e-005 0.113 2.256e-005 -4.647 + Hfo_wOZn+ 2.002e-005 0.100 2.002e-005 -4.699 + Hfo_wO- 1.935e-005 0.097 1.935e-005 -4.713 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + N 1.000e-001 1.000e-001 + Na 9.982e-002 9.982e-002 + Zn 7.503e-005 7.503e-005 + +----------------------------Description of solution---------------------------- + + pH = 7.000 Charge balance + pe = 12.809 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 10338 + Density (g/cm3) = 1.00265 + Volume (L) = 1.00584 + Activity of water = 0.997 + Ionic strength = 1.001e-001 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 4.724e-007 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.819e-005 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 + Iterations = 24 + Total H = 1.110125e+002 + Total O = 5.580624e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.325e-007 1.009e-007 -6.878 -6.996 -0.118 -3.73 + H+ 1.212e-007 1.000e-007 -6.917 -7.000 -0.083 0.00 + H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -42.778 -42.768 0.010 28.61 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -54.384 -54.512 -0.128 18.17 + NH3 0.000e+000 0.000e+000 -56.767 -56.757 0.010 24.46 +N(0) 1.110e-007 + N2 5.552e-008 5.682e-008 -7.256 -7.246 0.010 29.29 +N(3) 8.991e-013 + NO2- 8.991e-013 6.773e-013 -12.046 -12.169 -0.123 25.24 +N(5) 1.000e-001 + NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 +Na 9.982e-002 + Na+ 9.982e-002 7.837e-002 -1.001 -1.106 -0.105 -1.09 + NaOH 7.725e-019 7.905e-019 -18.112 -18.102 0.010 (0) +O(0) 2.776e-007 + O2 1.388e-007 1.420e-007 -6.858 -6.848 0.010 30.40 +Zn 7.503e-005 + Zn+2 7.460e-005 2.806e-005 -4.127 -4.552 -0.425 -23.59 + ZnOH+ 3.925e-007 3.066e-007 -6.406 -6.513 -0.107 (0) + Zn(OH)2 3.428e-008 3.508e-008 -7.465 -7.455 0.010 (0) + Zn(OH)3- 1.415e-012 1.106e-012 -11.849 -11.956 -0.107 (0) + Zn(OH)4-2 4.690e-018 1.746e-018 -17.329 -17.758 -0.429 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Fix_H+ -7.00 -7.00 0.00 H+ + H2(g) -39.67 -42.77 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -4.07 -7.25 -3.18 N2 + NH3(g) -58.55 -56.76 1.80 NH3 + O2(g) -3.96 -6.85 -2.89 O2 + Zn(OH)2(e) -2.05 9.45 11.50 Zn(OH)2 + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 29. +------------------------------------- + + USE solution 2 + USE surface 1 + EQUILIBRIUM_PHASES 1 + Fix_H+ -7.2500e+000 NaOH 10.0 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 2. +Using surface 1. +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Fix_H+ -7.25 -7.25 0.00 + NaOH is reactant 1.000e+001 1.000e+001 -3.630e-005 + +------------------------------Surface composition------------------------------ + +Hfo + 2.512e-005 Surface charge, eq + 4.488e-002 sigma, C/m**2 + 5.252e-002 psi, V + -2.044e+000 -F*psi/RT + 1.295e-001 exp(-F*psi/RT) + 6.000e+002 specific area, m**2/g + 5.400e+001 m**2 for 9.000e-002 g + + +Hfo_s + 5.000e-006 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_sOZn+ 4.973e-006 0.995 4.973e-006 -5.303 + Hfo_sOH 2.032e-008 0.004 2.032e-008 -7.692 + Hfo_sO- 4.224e-009 0.001 4.224e-009 -8.374 + Hfo_sOH2+ 2.240e-009 0.000 2.240e-009 -8.650 + +Hfo_w + 2.000e-004 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_wOH 1.270e-004 0.635 1.270e-004 -3.896 + Hfo_wOZn+ 3.255e-005 0.163 3.255e-005 -4.487 + Hfo_wO- 2.641e-005 0.132 2.641e-005 -4.578 + Hfo_wOH2+ 1.400e-005 0.070 1.400e-005 -4.854 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + N 1.000e-001 1.000e-001 + Na 9.985e-002 9.985e-002 + Zn 6.248e-005 6.248e-005 + +----------------------------Description of solution---------------------------- + + pH = 7.250 Charge balance + pe = 12.523 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 10339 + Density (g/cm3) = 1.00265 + Volume (L) = 1.00584 + Activity of water = 0.997 + Ionic strength = 1.000e-001 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 9.254e-007 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.512e-005 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 + Iterations = 23 + Total H = 1.110125e+002 + Total O = 5.580627e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 2.355e-007 1.794e-007 -6.628 -6.746 -0.118 -3.73 + H+ 6.813e-008 5.623e-008 -7.167 -7.250 -0.083 0.00 + H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -42.706 -42.696 0.010 28.61 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -54.598 -54.726 -0.128 18.17 + NH3 0.000e+000 0.000e+000 -56.731 -56.721 0.010 24.46 +N(0) 7.994e-008 + N2 3.997e-008 4.090e-008 -7.398 -7.388 0.010 29.29 +N(3) 1.060e-012 + NO2- 1.060e-012 7.985e-013 -11.975 -12.098 -0.123 25.24 +N(5) 1.000e-001 + NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 +Na 9.985e-002 + Na+ 9.985e-002 7.839e-002 -1.001 -1.106 -0.105 -1.09 + NaOH 1.374e-018 1.406e-018 -17.862 -17.852 0.010 (0) +O(0) 1.998e-007 + O2 9.989e-008 1.022e-007 -7.000 -6.990 0.010 30.40 +Zn 6.248e-005 + Zn+2 6.181e-005 2.325e-005 -4.209 -4.634 -0.425 -23.59 + ZnOH+ 5.783e-007 4.517e-007 -6.238 -6.345 -0.107 (0) + Zn(OH)2 8.983e-008 9.192e-008 -7.047 -7.037 0.010 (0) + Zn(OH)3- 6.595e-012 5.152e-012 -11.181 -11.288 -0.107 (0) + Zn(OH)4-2 3.886e-017 1.447e-017 -16.411 -16.840 -0.429 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Fix_H+ -7.25 -7.25 0.00 H+ + H2(g) -39.60 -42.70 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -4.21 -7.39 -3.18 N2 + NH3(g) -58.52 -56.72 1.80 NH3 + O2(g) -4.10 -6.99 -2.89 O2 + Zn(OH)2(e) -1.64 9.86 11.50 Zn(OH)2 + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 30. +------------------------------------- + + USE solution 2 + USE surface 1 + EQUILIBRIUM_PHASES 1 + Fix_H+ -7.5000e+000 NaOH 10.0 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 2. +Using surface 1. +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Fix_H+ -7.50 -7.50 0.00 + NaOH is reactant 1.000e+001 1.000e+001 -6.535e-005 + +------------------------------Surface composition------------------------------ + +Hfo + 2.288e-005 Surface charge, eq + 4.088e-002 sigma, C/m**2 + 4.889e-002 psi, V + -1.903e+000 -F*psi/RT + 1.491e-001 exp(-F*psi/RT) + 6.000e+002 specific area, m**2/g + 5.400e+001 m**2 for 9.000e-002 g + + +Hfo_s + 5.000e-006 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_sOZn+ 4.982e-006 0.996 4.982e-006 -5.303 + Hfo_sOH 1.269e-008 0.003 1.269e-008 -7.896 + Hfo_sO- 4.074e-009 0.001 4.074e-009 -8.390 + Hfo_sOH2+ 9.061e-010 0.000 9.061e-010 -9.043 + +Hfo_w + 2.000e-004 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_wOH 1.109e-004 0.555 1.109e-004 -3.955 + Hfo_wOZn+ 4.558e-005 0.228 4.558e-005 -4.341 + Hfo_wO- 3.560e-005 0.178 3.560e-005 -4.449 + Hfo_wOH2+ 7.916e-006 0.040 7.916e-006 -5.102 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + N 1.000e-001 1.000e-001 + Na 9.988e-002 9.988e-002 + Zn 4.944e-005 4.944e-005 + +----------------------------Description of solution---------------------------- + + pH = 7.500 Charge balance + pe = 12.237 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 10339 + Density (g/cm3) = 1.00265 + Volume (L) = 1.00584 + Activity of water = 0.997 + Ionic strength = 1.000e-001 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.631e-006 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.288e-005 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 + Iterations = 23 + Total H = 1.110126e+002 + Total O = 5.580630e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 4.189e-007 3.190e-007 -6.378 -6.496 -0.118 -3.73 + H+ 3.831e-008 3.162e-008 -7.417 -7.500 -0.083 0.00 + H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -42.635 -42.625 0.010 28.61 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -54.812 -54.940 -0.128 18.17 + NH3 0.000e+000 0.000e+000 -56.694 -56.684 0.010 24.46 +N(0) 5.762e-008 + N2 2.881e-008 2.948e-008 -7.540 -7.530 0.010 29.29 +N(3) 1.250e-012 + NO2- 1.250e-012 9.415e-013 -11.903 -12.026 -0.123 25.24 +N(5) 1.000e-001 + NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 +Na 9.988e-002 + Na+ 9.988e-002 7.841e-002 -1.001 -1.106 -0.105 -1.09 + NaOH 2.444e-018 2.501e-018 -17.612 -17.602 0.010 (0) +O(0) 1.437e-007 + O2 7.184e-008 7.352e-008 -7.144 -7.134 0.010 30.40 +Zn 4.944e-005 + Zn+2 4.841e-005 1.821e-005 -4.315 -4.740 -0.425 -23.59 + ZnOH+ 8.055e-007 6.292e-007 -6.094 -6.201 -0.107 (0) + Zn(OH)2 2.225e-007 2.277e-007 -6.653 -6.643 0.010 (0) + Zn(OH)3- 2.905e-011 2.269e-011 -10.537 -10.644 -0.107 (0) + Zn(OH)4-2 3.043e-016 1.133e-016 -15.517 -15.946 -0.429 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Fix_H+ -7.50 -7.50 0.00 H+ + H2(g) -39.52 -42.62 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -4.35 -7.53 -3.18 N2 + NH3(g) -58.48 -56.68 1.80 NH3 + O2(g) -4.24 -7.13 -2.89 O2 + Zn(OH)2(e) -1.24 10.26 11.50 Zn(OH)2 + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 31. +------------------------------------- + + USE solution 2 + USE surface 1 + EQUILIBRIUM_PHASES 1 + Fix_H+ -7.7500e+000 NaOH 10.0 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 2. +Using surface 1. +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Fix_H+ -7.75 -7.75 0.00 + NaOH is reactant 1.000e+001 1.000e+001 -9.247e-005 + +------------------------------Surface composition------------------------------ + +Hfo + 2.080e-005 Surface charge, eq + 3.717e-002 sigma, C/m**2 + 4.535e-002 psi, V + -1.765e+000 -F*psi/RT + 1.711e-001 exp(-F*psi/RT) + 6.000e+002 specific area, m**2/g + 5.400e+001 m**2 for 9.000e-002 g + + +Hfo_s + 5.000e-006 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_sOZn+ 4.987e-006 0.997 4.987e-006 -5.302 + Hfo_sOH 8.387e-009 0.002 8.387e-009 -8.076 + Hfo_sO- 4.171e-009 0.001 4.171e-009 -8.380 + Hfo_sOH2+ 3.863e-010 0.000 3.863e-010 -9.413 + +Hfo_w + 2.000e-004 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_wOH 9.233e-005 0.462 9.233e-005 -4.035 + Hfo_wOZn+ 5.749e-005 0.287 5.749e-005 -4.240 + Hfo_wO- 4.592e-005 0.230 4.592e-005 -4.338 + Hfo_wOH2+ 4.253e-006 0.021 4.253e-006 -5.371 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + N 1.000e-001 1.000e-001 + Na 9.991e-002 9.991e-002 + Zn 3.752e-005 3.752e-005 + +----------------------------Description of solution---------------------------- + + pH = 7.750 Charge balance + pe = 11.952 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 10339 + Density (g/cm3) = 1.00265 + Volume (L) = 1.00584 + Activity of water = 0.997 + Ionic strength = 1.000e-001 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 2.832e-006 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.080e-005 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 + Iterations = 25 + Total H = 1.110126e+002 + Total O = 5.580632e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 7.448e-007 5.672e-007 -6.128 -6.246 -0.118 -3.73 + H+ 2.155e-008 1.778e-008 -7.667 -7.750 -0.083 0.00 + H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -42.563 -42.553 0.010 28.61 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -55.027 -55.155 -0.128 18.17 + NH3 0.000e+000 0.000e+000 -56.659 -56.649 0.010 24.46 +N(0) 4.139e-008 + N2 2.070e-008 2.118e-008 -7.684 -7.674 0.010 29.29 +N(3) 1.473e-012 + NO2- 1.473e-012 1.109e-012 -11.832 -11.955 -0.123 25.24 +N(5) 1.000e-001 + NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 +Na 9.991e-002 + Na+ 9.991e-002 7.844e-002 -1.000 -1.105 -0.105 -1.09 + NaOH 4.348e-018 4.449e-018 -17.362 -17.352 0.010 (0) +O(0) 1.035e-007 + O2 5.174e-008 5.295e-008 -7.286 -7.276 0.010 30.40 +Zn 3.752e-005 + Zn+2 3.594e-005 1.352e-005 -4.444 -4.869 -0.425 -23.59 + ZnOH+ 1.063e-006 8.307e-007 -5.973 -6.081 -0.107 (0) + Zn(OH)2 5.223e-007 5.345e-007 -6.282 -6.272 0.010 (0) + Zn(OH)3- 1.213e-010 9.473e-011 -9.916 -10.024 -0.107 (0) + Zn(OH)4-2 2.259e-015 8.414e-016 -14.646 -15.075 -0.429 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Fix_H+ -7.75 -7.75 0.00 H+ + H2(g) -39.45 -42.55 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -4.50 -7.67 -3.18 N2 + NH3(g) -58.45 -56.65 1.80 NH3 + O2(g) -4.38 -7.28 -2.89 O2 + Zn(OH)2(e) -0.87 10.63 11.50 Zn(OH)2 + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 32. +------------------------------------- + + USE solution 2 + USE surface 1 + EQUILIBRIUM_PHASES 1 + Fix_H+ -8 NaOH 10.0 + END +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +Using solution 2. +Using surface 1. +Using pure phase assemblage 1. + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +Fix_H+ -8.00 -8.00 0.00 + NaOH is reactant 1.000e+001 1.000e+001 -1.167e-004 + +------------------------------Surface composition------------------------------ + +Hfo + 1.854e-005 Surface charge, eq + 3.313e-002 sigma, C/m**2 + 4.129e-002 psi, V + -1.607e+000 -F*psi/RT + 2.004e-001 exp(-F*psi/RT) + 6.000e+002 specific area, m**2/g + 5.400e+001 m**2 for 9.000e-002 g + + +Hfo_s + 5.000e-006 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_sOZn+ 4.990e-006 0.998 4.990e-006 -5.302 + Hfo_sOH 5.759e-009 0.001 5.759e-009 -8.240 + Hfo_sO- 4.349e-009 0.001 4.349e-009 -8.362 + Hfo_sOH2+ 1.747e-010 0.000 1.747e-010 -9.758 + +Hfo_w + 2.000e-004 moles + Mole Log + Species Moles Fraction Molality Molality + + Hfo_wOH 7.427e-005 0.371 7.427e-005 -4.129 + Hfo_wOZn+ 6.739e-005 0.337 6.739e-005 -4.171 + Hfo_wO- 5.609e-005 0.280 5.609e-005 -4.251 + Hfo_wOH2+ 2.253e-006 0.011 2.253e-006 -5.647 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + N 1.000e-001 1.000e-001 + Na 9.993e-002 9.993e-002 + Zn 2.762e-005 2.762e-005 + +----------------------------Description of solution---------------------------- + + pH = 8.000 Charge balance + pe = 11.666 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 10340 + Density (g/cm3) = 1.00265 + Volume (L) = 1.00584 + Activity of water = 0.997 + Ionic strength = 1.000e-001 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 4.948e-006 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -1.854e-005 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 + Iterations = 24 + Total H = 1.110127e+002 + Total O = 5.580635e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.325e-006 1.009e-006 -5.878 -5.996 -0.118 -3.73 + H+ 1.212e-008 1.000e-008 -7.917 -8.000 -0.083 0.00 + H2O 5.551e+001 9.966e-001 1.744 -0.001 0.000 18.07 +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -42.492 -42.482 0.010 28.61 +N(-3) 0.000e+000 + NH4+ 0.000e+000 0.000e+000 -55.241 -55.369 -0.128 18.17 + NH3 0.000e+000 0.000e+000 -56.624 -56.614 0.010 24.46 +N(0) 2.980e-008 + N2 1.490e-008 1.525e-008 -7.827 -7.817 0.010 29.29 +N(3) 1.736e-012 + NO2- 1.736e-012 1.308e-012 -11.760 -11.883 -0.123 25.24 +N(5) 1.000e-001 + NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81 +Na 9.993e-002 + Na+ 9.993e-002 7.845e-002 -1.000 -1.105 -0.105 -1.09 + NaOH 7.734e-018 7.914e-018 -17.112 -17.102 0.010 (0) +O(0) 7.447e-008 + O2 3.724e-008 3.810e-008 -7.429 -7.419 0.010 30.40 +Zn 2.762e-005 + Zn+2 2.514e-005 9.458e-006 -4.600 -5.024 -0.425 -23.59 + ZnOH+ 1.323e-006 1.033e-006 -5.878 -5.986 -0.107 (0) + Zn(OH)2 1.156e-006 1.183e-006 -5.937 -5.927 0.010 (0) + Zn(OH)3- 4.771e-010 3.727e-010 -9.321 -9.429 -0.107 (0) + Zn(OH)4-2 1.581e-014 5.887e-015 -13.801 -14.230 -0.429 (0) + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Fix_H+ -8.00 -8.00 0.00 H+ + H2(g) -39.38 -42.48 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + N2(g) -4.64 -7.82 -3.18 N2 + NH3(g) -58.41 -56.61 1.80 NH3 + O2(g) -4.53 -7.42 -2.89 O2 + Zn(OH)2(e) -0.53 10.97 11.50 Zn(OH)2 + + +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 33. +------------------------------------- + + END +------------------ +End of simulation. +------------------ + +------------------------------------- +Reading input data for simulation 34. +------------------------------------- + +------------------------------- +End of Run after 1.058 Seconds. +------------------------------- + diff --git a/phreeqc3-examples/examples_pc/ex8.sel b/phreeqc3-examples/examples_pc/ex8.sel new file mode 100644 index 00000000..c1e22320 --- /dev/null +++ b/phreeqc3-examples/examples_pc/ex8.sel @@ -0,0 +1,27 @@ + sim state soln dist_x time step pH pe reaction temp Alk mu mass_H2O charge pct_err m_Zn+2 m_Hfo_wOZn+ m_Hfo_sOZn+ + 5 react 1 -99 0 1 5 15.0946 -99 25.000 -1.21142e-005 0.0999427 0.999998 -0.000112255 -0.0561601 9.9667e-008 1.3174e-011 3.1450e-010 + 6 react 1 -99 0 1 5.25 14.8088 -99 25.000 -6.81073e-006 0.0999508 0.999998 -9.66739e-005 -0.0483609 9.9094e-008 3.6062e-011 8.6083e-010 + 7 react 1 -99 0 1 5.5 14.5231 -99 25.000 -3.8271e-006 0.0999584 0.999998 -8.21357e-005 -0.0410851 9.7570e-008 9.7072e-011 2.3165e-009 + 8 react 1 -99 0 1 5.75 14.2374 -99 25.000 -2.14703e-006 0.0999652 0.999999 -6.88825e-005 -0.0344533 9.3666e-008 2.5380e-010 6.0522e-009 + 9 react 1 -99 0 1 6 13.9517 -99 25.000 -1.19828e-006 0.0999713 0.999999 -5.70006e-005 -0.0285086 8.4496e-008 6.2324e-010 1.4836e-008 + 10 react 1 -99 0 1 6.25 13.666 -99 25.000 -6.57701e-007 0.0999766 0.999999 -4.64735e-005 -0.0232422 6.6729e-008 1.3432e-009 3.1864e-008 + 11 react 1 -99 0 1 6.5 13.3802 -99 25.000 -3.41177e-007 0.0999813 0.999999 -3.7219e-005 -0.018613 4.2359e-008 2.3391e-009 5.5230e-008 + 12 react 1 -99 0 1 6.75 13.0945 -99 25.000 -1.40904e-007 0.0999854 0.999999 -2.91148e-005 -0.0145595 2.1076e-008 3.2169e-009 7.5642e-008 + 13 react 1 -99 0 1 7 12.8088 -99 25.000 1.13439e-008 0.0999891 1 -2.20135e-005 -0.011008 8.7607e-009 3.7285e-009 8.7461e-008 + 14 react 1 -99 0 1 7.25 12.5231 -99 25.000 1.67438e-007 0.0999923 1 -1.57484e-005 -0.0078748 3.3044e-009 3.9562e-009 9.2704e-008 + 15 react 1 -99 0 1 7.5 12.2374 -99 25.000 3.80557e-007 0.0999953 1 -1.01328e-005 -0.00506666 1.1918e-009 4.0447e-009 9.4738e-008 + 16 react 1 -99 0 1 7.75 11.9517 -99 25.000 7.23295e-007 0.0999982 1 -4.96214e-006 -0.00248112 4.2167e-010 4.0771e-009 9.5483e-008 + 17 react 1 -99 0 1 8 11.666 -99 25.000 1.3124e-006 0.100001 1 -1.7871e-008 -8.9354e-006 1.4817e-010 4.0887e-009 9.5749e-008 + 20 react 2 -99 0 1 5 15.0945 -99 25.000 -1.21096e-005 0.100042 0.999998 -0.000112354 -0.0562096 9.9686e-005 1.3167e-008 2.9577e-007 + 21 react 2 -99 0 1 5.25 14.8088 -99 25.000 -6.80176e-006 0.10005 0.999998 -9.68903e-005 -0.0484692 9.9221e-005 3.6026e-008 7.3398e-007 + 22 react 2 -99 0 1 5.5 14.5231 -99 25.000 -3.81085e-006 0.100056 0.999998 -8.25933e-005 -0.041314 9.8302e-005 9.7147e-008 1.5849e-006 + 23 react 2 -99 0 1 5.75 14.2374 -99 25.000 -2.1182e-006 0.100062 0.999999 -6.96993e-005 -0.034862 9.6949e-005 2.5852e-007 2.7639e-006 + 24 react 2 -99 0 1 6 13.9517 -99 25.000 -1.14729e-006 0.100066 0.999999 -5.82072e-005 -0.0291122 9.5439e-005 6.8198e-007 3.8284e-006 + 25 react 2 -99 0 1 6.25 13.666 -99 25.000 -5.67452e-007 0.100069 0.999999 -4.8109e-005 -0.0240603 9.3655e-005 1.7788e-006 4.4775e-006 + 26 react 2 -99 0 1 6.5 13.3802 -99 25.000 -1.82222e-007 0.100071 1 -3.95664e-005 -0.0197871 9.0590e-005 4.4736e-006 4.7812e-006 + 27 react 2 -99 0 1 6.75 13.0945 -99 25.000 1.33839e-007 0.100068 1 -3.28748e-005 -0.0164401 8.4578e-005 1.0254e-005 4.9050e-006 + 28 react 2 -99 0 1 7 12.8088 -99 25.000 4.7235e-007 0.10006 1 -2.81879e-005 -0.0140959 7.4599e-005 2.0021e-005 4.9534e-006 + 29 react 2 -99 0 1 7.25 12.5231 -99 25.000 9.25371e-007 0.100049 1 -2.51184e-005 -0.0125608 6.1808e-005 3.2551e-005 4.9732e-006 + 30 react 2 -99 0 1 7.5 12.2373 -99 25.000 1.63108e-006 0.100037 1 -2.28778e-005 -0.0114402 4.8410e-005 4.5580e-005 4.9823e-006 + 31 react 2 -99 0 1 7.75 11.9517 -99 25.000 2.83165e-006 0.100026 1 -2.08025e-005 -0.0104023 3.5937e-005 5.7490e-005 4.9870e-006 + 32 react 2 -99 0 1 8 11.666 -99 25.000 4.94809e-006 0.100017 1 -1.85413e-005 -0.00927139 2.5143e-005 6.7388e-005 4.9897e-006 diff --git a/phreeqc3-examples/examples_pc/ex9.out b/phreeqc3-examples/examples_pc/ex9.out new file mode 100644 index 00000000..eb429e1b --- /dev/null +++ b/phreeqc3-examples/examples_pc/ex9.out @@ -0,0 +1,1336 @@ + Input file: ..\examples\ex9 + Output file: ex9.out +Database file: ..\database\phreeqc.dat + +------------------ +Reading data base. +------------------ + + SOLUTION_MASTER_SPECIES + SOLUTION_SPECIES + PHASES + EXCHANGE_MASTER_SPECIES + EXCHANGE_SPECIES + SURFACE_MASTER_SPECIES + SURFACE_SPECIES + RATES + END +------------------------------------ +Reading input data for simulation 1. +------------------------------------ + + TITLE Example 9.--Kinetically controlled oxidation of ferrous + iron. Decoupled valence states of iron. + SOLUTION_MASTER_SPECIES + Fe_di Fe_di+2 0.0 Fe_di 55.847 + Fe_tri Fe_tri+3 0.0 Fe_tri 55.847 + SOLUTION_SPECIES + Fe_di+2 = Fe_di+2 + log_k 0.0 + Fe_tri+3 = Fe_tri+3 + log_k 0.0 + Fe_di+2 + H2O = Fe_diOH+ + H+ + log_k -9.5 + delta_h 13.20 kcal + Fe_di+2 + Cl- = Fe_diCl+ + log_k 0.14 + Fe_di+2 + CO3-2 = Fe_diCO3 + log_k 4.38 + Fe_di+2 + HCO3- = Fe_diHCO3+ + log_k 2.0 + Fe_di+2 + SO4-2 = Fe_diSO4 + log_k 2.25 + delta_h 3.230 kcal + Fe_di+2 + HSO4- = Fe_diHSO4+ + log_k 1.08 + Fe_di+2 + 2HS- = Fe_di(HS)2 + log_k 8.95 + Fe_di+2 + 3HS- = Fe_di(HS)3- + log_k 10.987 + Fe_di+2 + HPO4-2 = Fe_diHPO4 + log_k 3.6 + Fe_di+2 + H2PO4- = Fe_diH2PO4+ + log_k 2.7 + Fe_di+2 + F- = Fe_diF+ + log_k 1.0 + Fe_tri+3 + H2O = Fe_triOH+2 + H+ + log_k -2.19 + delta_h 10.4 kcal + Fe_tri+3 + 2 H2O = Fe_tri(OH)2+ + 2 H+ + log_k -5.67 + delta_h 17.1 kcal + Fe_tri+3 + 3 H2O = Fe_tri(OH)3 + 3 H+ + log_k -12.56 + delta_h 24.8 kcal + Fe_tri+3 + 4 H2O = Fe_tri(OH)4- + 4 H+ + log_k -21.6 + delta_h 31.9 kcal + 2 Fe_tri+3 + 2 H2O = Fe_tri2(OH)2+4 + 2 H+ + log_k -2.95 + delta_h 13.5 kcal + 3 Fe_tri+3 + 4 H2O = Fe_tri3(OH)4+5 + 4 H+ + log_k -6.3 + delta_h 14.3 kcal + Fe_tri+3 + Cl- = Fe_triCl+2 + log_k 1.48 + delta_h 5.6 kcal + Fe_tri+3 + 2 Cl- = Fe_triCl2+ + log_k 2.13 + Fe_tri+3 + 3 Cl- = Fe_triCl3 + log_k 1.13 + Fe_tri+3 + SO4-2 = Fe_triSO4+ + log_k 4.04 + delta_h 3.91 kcal + Fe_tri+3 + HSO4- = Fe_triHSO4+2 + log_k 2.48 + Fe_tri+3 + 2 SO4-2 = Fe_tri(SO4)2- + log_k 5.38 + delta_h 4.60 kcal + Fe_tri+3 + HPO4-2 = Fe_triHPO4+ + log_k 5.43 + delta_h 5.76 kcal + Fe_tri+3 + H2PO4- = Fe_triH2PO4+2 + log_k 5.43 + Fe_tri+3 + F- = Fe_triF+2 + log_k 6.2 + delta_h 2.7 kcal + Fe_tri+3 + 2 F- = Fe_triF2+ + log_k 10.8 + delta_h 4.8 kcal + Fe_tri+3 + 3 F- = Fe_triF3 + log_k 14.0 + delta_h 5.4 kcal + PHASES + Goethite + Fe_triOOH + 3 H+ = Fe_tri+3 + 2 H2O + log_k -1.0 + END +----- +TITLE +----- + + Example 9.--Kinetically controlled oxidation of ferrous + iron. Decoupled valence states of iron. + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 2. +------------------------------------ + + SOLUTION 1 + pH 7.0 + pe 10.0 O2(g) -0.67 + Fe_di 0.1 + Na 10. + Cl 10. charge + EQUILIBRIUM_PHASES 1 + O2(g) -0.67 + RATES + Fe_di_ox + start + 10 Fe_di = TOT("Fe_di") + 20 if (Fe_di <= 0) then goto 200 + 30 p_o2 = SR("O2(g)") + 40 moles = (2.91e-9 + 1.33e12 * (ACT("OH-"))^2 * p_o2) * Fe_di * TIME + 200 SAVE moles + end + KINETICS 1 + Fe_di_ox + formula Fe_di -1.0 Fe_tri 1.0 + steps 100 400 3100 10800 21600 5.04e4 8.64e4 1.728e5 1.728e5 1.728e5 1.728e5 + step_divide 1e-4 + INCREMENTAL_REACTIONS true + SELECTED_OUTPUT + file ex9.sel + reset false + USER_PUNCH + headings Days Fe(2) Fe(3) pH si_goethite + 10 PUNCH SIM_TIME / 3600 / 24, TOT("Fe_di")*1e6, TOT("Fe_tri")*1e6, -LA("H+"), SI("Goethite") + USER_GRAPH Example 9 + -headings _time_ Fe(2) Fe(3) pH + -chart_title "Oxidation of Ferrous Iron" + -axis_titles "Time, in days" "Micromole per kilogram water" "pH" + -axis_scale secondary_y_axis 4.0 7.0 1.0 0.5 + -start + 10 GRAPH_X TOTAL_TIME / 3600 / 24 + 20 GRAPH_Y TOT("Fe_tri")*1e6, TOT("Fe_di")*1e6 + 30 GRAPH_SY -LA("H+") + -end + END +------------------------------------------- +Beginning of initial solution calculations. +------------------------------------------- + +Initial solution 1. + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.020e-002 1.020e-002 Charge balance + Fe_di 1.000e-004 1.000e-004 + Na 1.000e-002 1.000e-002 + +----------------------------Description of solution---------------------------- + + pH = 7.000 + pe = 13.629 Equilibrium with O2(g) + Specific Conductance (uS/cm, 25 oC) = 1199 + Density (g/cm3) = 0.99747 + Volume (L) = 1.00315 + Activity of water = 1.000 + Ionic strength = 1.030e-002 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 2.313e-007 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = 3.500e-018 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 + Iterations = 9 + Total H = 1.110124e+002 + Total O = 5.550676e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + OH- 1.126e-007 1.012e-007 -6.949 -6.995 -0.046 -4.03 + H+ 1.096e-007 1.000e-007 -6.960 -7.000 -0.040 0.00 + H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.07 +Cl 1.020e-002 + Cl- 1.020e-002 9.174e-003 -1.991 -2.037 -0.046 18.14 + Fe_diCl+ 9.148e-007 8.240e-007 -6.039 -6.084 -0.045 (0) +Fe_di 1.000e-004 + Fe_di+2 9.886e-005 6.507e-005 -4.005 -4.187 -0.182 (0) + Fe_diCl+ 9.148e-007 8.240e-007 -6.039 -6.084 -0.045 (0) + Fe_diOH+ 2.284e-007 2.057e-007 -6.641 -6.687 -0.045 (0) +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 28.61 +Na 1.000e-002 + Na+ 1.000e-002 9.022e-003 -2.000 -2.045 -0.045 -1.31 + NaOH 9.106e-020 9.128e-020 -19.041 -19.040 0.001 (0) +O(0) 5.465e-004 + O2 2.732e-004 2.739e-004 -3.563 -3.562 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + H2(g) -41.31 -44.41 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + Halite -5.65 -4.08 1.57 NaCl + O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000. + + +----------------------------------------- +Beginning of batch-reaction calculations. +----------------------------------------- + +Reaction step 1. + +WARNING: Negative moles in solution for Fe_tri, -6.101497e-006. Recovering... +WARNING: Negative moles in solution for Fe_tri, -1.392301e-006. Recovering... +Using solution 1. +Using pure phase assemblage 1. +Using kinetics 1. + +Kinetics 1. + + Time step: 100 seconds (Incremented time: 100 seconds) + + Rate name Delta Moles Total Moles Reactant Coefficient + + Fe_di_ox -1.066e-006 1.000e+000 Fe_di -1 + Fe_tri 1 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -2.665e-007 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.020e-002 1.020e-002 + Fe_di 9.893e-005 9.893e-005 + Fe_tri 1.066e-006 1.066e-006 + Na 1.000e-002 1.000e-002 + +----------------------------Description of solution---------------------------- + + pH = 6.044 Charge balance + pe = 14.585 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 1199 + Density (g/cm3) = 0.99747 + Volume (L) = 1.00315 + Activity of water = 1.000 + Ionic strength = 1.030e-002 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.297e-006 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -5.102e-017 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 248 + Total H = 1.110124e+002 + Total O = 5.550676e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 9.895e-007 9.029e-007 -6.005 -6.044 -0.040 0.00 + OH- 1.247e-008 1.121e-008 -7.904 -7.951 -0.046 -4.03 + H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.07 +Cl 1.020e-002 + Cl- 1.020e-002 9.174e-003 -1.991 -2.037 -0.046 18.14 + Fe_diCl+ 9.069e-007 8.169e-007 -6.042 -6.088 -0.045 (0) + Fe_triCl+2 1.362e-013 8.965e-014 -12.866 -13.047 -0.182 (0) + Fe_triCl2+ 4.079e-015 3.674e-015 -14.389 -14.435 -0.045 (0) + Fe_triCl3 3.362e-018 3.370e-018 -17.473 -17.472 0.001 (0) +Fe_di 9.893e-005 + Fe_di+2 9.800e-005 6.450e-005 -4.009 -4.190 -0.182 (0) + Fe_diCl+ 9.069e-007 8.169e-007 -6.042 -6.088 -0.045 (0) + Fe_diOH+ 2.507e-008 2.259e-008 -7.601 -7.646 -0.045 (0) +Fe_tri 1.066e-006 + Fe_tri(OH)2+ 9.416e-007 8.481e-007 -6.026 -6.072 -0.045 (0) + Fe_tri(OH)3 1.207e-007 1.210e-007 -6.918 -6.917 0.001 (0) + Fe_triOH+2 3.514e-009 2.313e-009 -8.454 -8.636 -0.182 (0) + Fe_tri(OH)4- 1.356e-010 1.221e-010 -9.868 -9.913 -0.045 (0) + Fe_tri+3 8.292e-013 3.236e-013 -12.081 -12.490 -0.409 (0) + Fe_triCl+2 1.362e-013 8.965e-014 -12.866 -13.047 -0.182 (0) + Fe_triCl2+ 4.079e-015 3.674e-015 -14.389 -14.435 -0.045 (0) + Fe_tri2(OH)2+4 7.673e-016 1.440e-016 -15.115 -15.842 -0.727 (0) + Fe_triCl3 3.362e-018 3.370e-018 -17.473 -17.472 0.001 (0) + Fe_tri3(OH)4+5 3.484e-019 2.552e-020 -18.458 -19.593 -1.135 (0) +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 28.61 +Na 1.000e-002 + Na+ 1.000e-002 9.022e-003 -2.000 -2.045 -0.045 -1.31 + NaOH 1.009e-020 1.011e-020 -19.996 -19.995 0.001 (0) +O(0) 5.465e-004 + O2 2.732e-004 2.739e-004 -3.563 -3.562 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Goethite 6.64 5.64 -1.00 Fe_triOOH + H2(g) -41.31 -44.41 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + Halite -5.65 -4.08 1.57 NaCl + O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000. + + +Reaction step 2. + +Using solution 1. +Using pure phase assemblage 1. +Using kinetics 1. + +Kinetics 1. + + Time step: 400 seconds (Incremented time: 500 seconds) + + Rate name Delta Moles Total Moles Reactant Coefficient + + Fe_di_ox -7.416e-007 1.000e+000 Fe_di -1 + Fe_tri 1 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -1.854e-007 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.020e-002 1.020e-002 + Fe_di 9.819e-005 9.819e-005 + Fe_tri 1.808e-006 1.808e-006 + Na 1.000e-002 1.000e-002 + +----------------------------Description of solution---------------------------- + + pH = 5.807 Charge balance + pe = 14.823 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 1199 + Density (g/cm3) = 0.99747 + Volume (L) = 1.00315 + Activity of water = 1.000 + Ionic strength = 1.030e-002 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 2.039e-006 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.712e-017 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 40 + Total H = 1.110124e+002 + Total O = 5.550676e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 1.711e-006 1.561e-006 -5.767 -5.807 -0.040 0.00 + OH- 7.211e-009 6.481e-009 -8.142 -8.188 -0.046 -4.03 + H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.07 +Cl 1.020e-002 + Cl- 1.020e-002 9.174e-003 -1.991 -2.037 -0.046 18.14 + Fe_diCl+ 9.002e-007 8.108e-007 -6.046 -6.091 -0.045 (0) + Fe_triCl+2 7.235e-013 4.762e-013 -12.141 -12.322 -0.182 (0) + Fe_triCl2+ 2.167e-014 1.951e-014 -13.664 -13.710 -0.045 (0) + Fe_triCl3 1.786e-017 1.790e-017 -16.748 -16.747 0.001 (0) +Fe_di 9.819e-005 + Fe_di+2 9.728e-005 6.403e-005 -4.012 -4.194 -0.182 (0) + Fe_diCl+ 9.002e-007 8.108e-007 -6.046 -6.091 -0.045 (0) + Fe_diOH+ 1.439e-008 1.296e-008 -7.842 -7.887 -0.045 (0) +Fe_tri 1.808e-006 + Fe_tri(OH)2+ 1.673e-006 1.507e-006 -5.777 -5.822 -0.045 (0) + Fe_tri(OH)3 1.240e-007 1.243e-007 -6.907 -6.906 0.001 (0) + Fe_triOH+2 1.080e-008 7.106e-009 -7.967 -8.148 -0.182 (0) + Fe_tri(OH)4- 8.057e-011 7.257e-011 -10.094 -10.139 -0.045 (0) + Fe_tri+3 4.405e-012 1.719e-012 -11.356 -11.765 -0.409 (0) + Fe_triCl+2 7.235e-013 4.762e-013 -12.141 -12.322 -0.182 (0) + Fe_triCl2+ 2.167e-014 1.951e-014 -13.664 -13.710 -0.045 (0) + Fe_tri2(OH)2+4 7.241e-015 1.359e-015 -14.140 -14.867 -0.727 (0) + Fe_triCl3 1.786e-017 1.790e-017 -16.748 -16.747 0.001 (0) + Fe_tri3(OH)4+5 5.841e-018 4.278e-019 -17.234 -18.369 -1.135 (0) +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 28.61 +Na 1.000e-002 + Na+ 1.000e-002 9.022e-003 -2.000 -2.045 -0.045 -1.31 + NaOH 5.833e-021 5.847e-021 -20.234 -20.233 0.001 (0) +O(0) 5.465e-004 + O2 2.732e-004 2.739e-004 -3.563 -3.562 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Goethite 6.65 5.65 -1.00 Fe_triOOH + H2(g) -41.31 -44.41 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + Halite -5.65 -4.08 1.57 NaCl + O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000. + + +Reaction step 3. + +Using solution 1. +Using pure phase assemblage 1. +Using kinetics 1. + +Kinetics 1. + + Time step: 3100 seconds (Incremented time: 3600 seconds) + + Rate name Delta Moles Total Moles Reactant Coefficient + + Fe_di_ox -1.626e-006 1.000e+000 Fe_di -1 + Fe_tri 1 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -4.065e-007 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.020e-002 1.020e-002 + Fe_di 9.657e-005 9.657e-005 + Fe_tri 3.433e-006 3.433e-006 + Na 1.000e-002 1.000e-002 + +----------------------------Description of solution---------------------------- + + pH = 5.522 Charge balance + pe = 15.108 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 1200 + Density (g/cm3) = 0.99747 + Volume (L) = 1.00315 + Activity of water = 1.000 + Ionic strength = 1.029e-002 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 3.665e-006 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.429e-017 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 95 + Total H = 1.110124e+002 + Total O = 5.550677e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 3.298e-006 3.009e-006 -5.482 -5.522 -0.040 0.00 + OH- 3.741e-009 3.362e-009 -8.427 -8.473 -0.046 -4.03 + H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.07 +Cl 1.020e-002 + Cl- 1.020e-002 9.174e-003 -1.991 -2.037 -0.046 18.14 + Fe_diCl+ 8.854e-007 7.975e-007 -6.053 -6.098 -0.045 (0) + Fe_triCl+2 5.249e-012 3.455e-012 -11.280 -11.462 -0.182 (0) + Fe_triCl2+ 1.572e-013 1.416e-013 -12.804 -12.849 -0.045 (0) + Fe_triCl3 1.296e-016 1.299e-016 -15.887 -15.886 0.001 (0) +Fe_di 9.657e-005 + Fe_di+2 9.567e-005 6.298e-005 -4.019 -4.201 -0.182 (0) + Fe_diCl+ 8.854e-007 7.975e-007 -6.053 -6.098 -0.045 (0) + Fe_diOH+ 7.345e-009 6.616e-009 -8.134 -8.179 -0.045 (0) +Fe_tri 3.433e-006 + Fe_tri(OH)2+ 3.267e-006 2.943e-006 -5.486 -5.531 -0.045 (0) + Fe_tri(OH)3 1.256e-007 1.259e-007 -6.901 -6.900 0.001 (0) + Fe_triOH+2 4.064e-008 2.675e-008 -7.391 -7.573 -0.182 (0) + Fe_tri(OH)4- 4.236e-011 3.815e-011 -10.373 -10.418 -0.045 (0) + Fe_tri+3 3.196e-011 1.247e-011 -10.495 -10.904 -0.409 (0) + Fe_triCl+2 5.249e-012 3.455e-012 -11.280 -11.462 -0.182 (0) + Fe_triCl2+ 1.572e-013 1.416e-013 -12.804 -12.849 -0.045 (0) + Fe_tri2(OH)2+4 1.026e-013 1.926e-014 -12.989 -13.715 -0.727 (0) + Fe_tri3(OH)4+5 1.616e-016 1.184e-017 -15.791 -16.927 -1.135 (0) + Fe_triCl3 1.296e-016 1.299e-016 -15.887 -15.886 0.001 (0) +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 28.61 +Na 1.000e-002 + Na+ 1.000e-002 9.022e-003 -2.000 -2.045 -0.045 -1.31 + NaOH 3.026e-021 3.034e-021 -20.519 -20.518 0.001 (0) +O(0) 5.465e-004 + O2 2.732e-004 2.739e-004 -3.563 -3.562 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Goethite 6.66 5.66 -1.00 Fe_triOOH + H2(g) -41.31 -44.41 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + Halite -5.65 -4.08 1.57 NaCl + O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000. + + +Reaction step 4. + +Using solution 1. +Using pure phase assemblage 1. +Using kinetics 1. + +Kinetics 1. + + Time step: 10800 seconds (Incremented time: 14400 seconds) + + Rate name Delta Moles Total Moles Reactant Coefficient + + Fe_di_ox -1.967e-006 1.000e+000 Fe_di -1 + Fe_tri 1 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -4.919e-007 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.020e-002 1.020e-002 + Fe_di 9.460e-005 9.460e-005 + Fe_tri 5.400e-006 5.400e-006 + Na 1.000e-002 1.000e-002 + +----------------------------Description of solution---------------------------- + + pH = 5.324 Charge balance + pe = 15.306 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 1201 + Density (g/cm3) = 0.99747 + Volume (L) = 1.00315 + Activity of water = 1.000 + Ionic strength = 1.029e-002 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 5.632e-006 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.114e-017 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 40 + Total H = 1.110124e+002 + Total O = 5.550677e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 5.200e-006 4.745e-006 -5.284 -5.324 -0.040 0.00 + OH- 2.373e-009 2.132e-009 -8.625 -8.671 -0.046 -4.03 + H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.07 +Cl 1.020e-002 + Cl- 1.020e-002 9.174e-003 -1.991 -2.037 -0.046 18.14 + Fe_diCl+ 8.674e-007 7.813e-007 -6.062 -6.107 -0.045 (0) + Fe_triCl+2 2.066e-011 1.360e-011 -10.685 -10.866 -0.182 (0) + Fe_triCl2+ 6.189e-013 5.574e-013 -12.208 -12.254 -0.045 (0) + Fe_triCl3 5.102e-016 5.114e-016 -15.292 -15.291 0.001 (0) +Fe_di 9.460e-005 + Fe_di+2 9.373e-005 6.170e-005 -4.028 -4.210 -0.182 (0) + Fe_diCl+ 8.674e-007 7.813e-007 -6.062 -6.107 -0.045 (0) + Fe_diOH+ 4.563e-009 4.110e-009 -8.341 -8.386 -0.045 (0) +Fe_tri 5.400e-006 + Fe_tri(OH)2+ 5.172e-006 4.659e-006 -5.286 -5.332 -0.045 (0) + Fe_tri(OH)3 1.262e-007 1.265e-007 -6.899 -6.898 0.001 (0) + Fe_triOH+2 1.015e-007 6.678e-008 -6.994 -7.175 -0.182 (0) + Fe_tri+3 1.258e-010 4.910e-011 -9.900 -10.309 -0.409 (0) + Fe_tri(OH)4- 2.697e-011 2.430e-011 -10.569 -10.614 -0.045 (0) + Fe_triCl+2 2.066e-011 1.360e-011 -10.685 -10.866 -0.182 (0) + Fe_tri2(OH)2+4 6.394e-013 1.200e-013 -12.194 -12.921 -0.726 (0) + Fe_triCl2+ 6.189e-013 5.574e-013 -12.208 -12.254 -0.045 (0) + Fe_tri3(OH)4+5 1.595e-015 1.169e-016 -14.797 -15.932 -1.135 (0) + Fe_triCl3 5.102e-016 5.114e-016 -15.292 -15.291 0.001 (0) +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 28.61 +Na 1.000e-002 + Na+ 1.000e-002 9.022e-003 -2.000 -2.045 -0.045 -1.31 + NaOH 1.919e-021 1.924e-021 -20.717 -20.716 0.001 (0) +O(0) 5.465e-004 + O2 2.732e-004 2.739e-004 -3.563 -3.562 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Goethite 6.66 5.66 -1.00 Fe_triOOH + H2(g) -41.31 -44.41 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + Halite -5.65 -4.08 1.57 NaCl + O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000. + + +Reaction step 5. + +Using solution 1. +Using pure phase assemblage 1. +Using kinetics 1. + +Kinetics 1. + + Time step: 21600 seconds (Incremented time: 36000 seconds) + + Rate name Delta Moles Total Moles Reactant Coefficient + + Fe_di_ox -1.889e-006 1.000e+000 Fe_di -1 + Fe_tri 1 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -4.723e-007 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.020e-002 1.020e-002 + Fe_di 9.271e-005 9.271e-005 + Fe_tri 7.289e-006 7.289e-006 + Na 1.000e-002 1.000e-002 + +----------------------------Description of solution---------------------------- + + pH = 5.194 Charge balance + pe = 15.435 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 1201 + Density (g/cm3) = 0.99747 + Volume (L) = 1.00315 + Activity of water = 1.000 + Ionic strength = 1.029e-002 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 7.520e-006 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.136e-017 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 40 + Total H = 1.110124e+002 + Total O = 5.550677e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 7.004e-006 6.391e-006 -5.155 -5.194 -0.040 0.00 + OH- 1.762e-009 1.583e-009 -8.754 -8.800 -0.046 -4.03 + H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.07 +Cl 1.020e-002 + Cl- 1.020e-002 9.174e-003 -1.991 -2.037 -0.046 18.14 + Fe_diCl+ 8.501e-007 7.658e-007 -6.071 -6.116 -0.045 (0) + Fe_triCl+2 5.057e-011 3.329e-011 -10.296 -10.478 -0.182 (0) + Fe_triCl2+ 1.514e-012 1.364e-012 -11.820 -11.865 -0.045 (0) + Fe_triCl3 1.249e-015 1.252e-015 -14.904 -14.903 0.001 (0) +Fe_di 9.271e-005 + Fe_di+2 9.186e-005 6.047e-005 -4.037 -4.218 -0.182 (0) + Fe_diCl+ 8.501e-007 7.658e-007 -6.071 -6.116 -0.045 (0) + Fe_diOH+ 3.321e-009 2.991e-009 -8.479 -8.524 -0.045 (0) +Fe_tri 7.289e-006 + Fe_tri(OH)2+ 6.978e-006 6.285e-006 -5.156 -5.202 -0.045 (0) + Fe_triOH+2 1.843e-007 1.213e-007 -6.734 -6.916 -0.182 (0) + Fe_tri(OH)3 1.264e-007 1.267e-007 -6.898 -6.897 0.001 (0) + Fe_tri+3 3.078e-010 1.201e-010 -9.512 -9.920 -0.409 (0) + Fe_triCl+2 5.057e-011 3.329e-011 -10.296 -10.478 -0.182 (0) + Fe_tri(OH)4- 2.006e-011 1.807e-011 -10.698 -10.743 -0.045 (0) + Fe_tri2(OH)2+4 2.111e-012 3.963e-013 -11.676 -12.402 -0.726 (0) + Fe_triCl2+ 1.514e-012 1.364e-012 -11.820 -11.865 -0.045 (0) + Fe_tri3(OH)4+5 7.101e-015 5.204e-016 -14.149 -15.284 -1.135 (0) + Fe_triCl3 1.249e-015 1.252e-015 -14.904 -14.903 0.001 (0) +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 28.61 +Na 1.000e-002 + Na+ 1.000e-002 9.022e-003 -2.000 -2.045 -0.045 -1.31 + NaOH 1.425e-021 1.428e-021 -20.846 -20.845 0.001 (0) +O(0) 5.465e-004 + O2 2.732e-004 2.739e-004 -3.563 -3.562 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Goethite 6.66 5.66 -1.00 Fe_triOOH + H2(g) -41.31 -44.41 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + Halite -5.65 -4.08 1.57 NaCl + O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000. + + +Reaction step 6. + +Using solution 1. +Using pure phase assemblage 1. +Using kinetics 1. + +Kinetics 1. + + Time step: 50400 seconds (Incremented time: 86400 seconds) + + Rate name Delta Moles Total Moles Reactant Coefficient + + Fe_di_ox -2.424e-006 1.000e+000 Fe_di -1 + Fe_tri 1 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -6.060e-007 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.020e-002 1.020e-002 + Fe_di 9.029e-005 9.029e-005 + Fe_tri 9.712e-006 9.712e-006 + Na 1.000e-002 1.000e-002 + +----------------------------Description of solution---------------------------- + + pH = 5.072 Charge balance + pe = 15.557 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 1202 + Density (g/cm3) = 0.99747 + Volume (L) = 1.00315 + Activity of water = 1.000 + Ionic strength = 1.029e-002 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 9.944e-006 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.944e-017 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 40 + Total H = 1.110124e+002 + Total O = 5.550677e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 9.285e-006 8.472e-006 -5.032 -5.072 -0.040 0.00 + OH- 1.329e-009 1.194e-009 -8.877 -8.923 -0.046 -4.03 + H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.07 +Cl 1.020e-002 + Cl- 1.020e-002 9.174e-003 -1.991 -2.037 -0.046 18.14 + Fe_diCl+ 8.280e-007 7.458e-007 -6.082 -6.127 -0.045 (0) + Fe_triCl+2 1.180e-010 7.765e-011 -9.928 -10.110 -0.182 (0) + Fe_triCl2+ 3.533e-012 3.182e-012 -11.452 -11.497 -0.045 (0) + Fe_triCl3 2.912e-015 2.919e-015 -14.536 -14.535 0.001 (0) +Fe_di 9.029e-005 + Fe_di+2 8.946e-005 5.889e-005 -4.048 -4.230 -0.182 (0) + Fe_diCl+ 8.280e-007 7.458e-007 -6.082 -6.127 -0.045 (0) + Fe_diOH+ 2.439e-009 2.197e-009 -8.613 -8.658 -0.045 (0) +Fe_tri 9.712e-006 + Fe_tri(OH)2+ 9.261e-006 8.342e-006 -5.033 -5.079 -0.045 (0) + Fe_triOH+2 3.243e-007 2.135e-007 -6.489 -6.671 -0.182 (0) + Fe_tri(OH)3 1.265e-007 1.268e-007 -6.898 -6.897 0.001 (0) + Fe_tri+3 7.180e-010 2.803e-010 -9.144 -9.552 -0.409 (0) + Fe_triCl+2 1.180e-010 7.765e-011 -9.928 -10.110 -0.182 (0) + Fe_tri(OH)4- 1.515e-011 1.364e-011 -10.820 -10.865 -0.045 (0) + Fe_tri2(OH)2+4 6.533e-012 1.227e-012 -11.185 -11.911 -0.726 (0) + Fe_triCl2+ 3.533e-012 3.182e-012 -11.452 -11.497 -0.045 (0) + Fe_tri3(OH)4+5 2.917e-014 2.138e-015 -13.535 -14.670 -1.135 (0) + Fe_triCl3 2.912e-015 2.919e-015 -14.536 -14.535 0.001 (0) +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 28.61 +Na 1.000e-002 + Na+ 1.000e-002 9.022e-003 -2.000 -2.045 -0.045 -1.31 + NaOH 1.075e-021 1.077e-021 -20.969 -20.968 0.001 (0) +O(0) 5.465e-004 + O2 2.732e-004 2.739e-004 -3.563 -3.562 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Goethite 6.66 5.66 -1.00 Fe_triOOH + H2(g) -41.31 -44.41 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + Halite -5.65 -4.08 1.57 NaCl + O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000. + + +Reaction step 7. + +Using solution 1. +Using pure phase assemblage 1. +Using kinetics 1. + +Kinetics 1. + + Time step: 86400 seconds (Incremented time: 172800 seconds) + + Rate name Delta Moles Total Moles Reactant Coefficient + + Fe_di_ox -2.479e-006 1.000e+000 Fe_di -1 + Fe_tri 1 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -6.200e-007 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.020e-002 1.020e-002 + Fe_di 8.781e-005 8.781e-005 + Fe_tri 1.219e-005 1.219e-005 + Na 1.000e-002 1.000e-002 + +----------------------------Description of solution---------------------------- + + pH = 4.976 Charge balance + pe = 15.653 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 1203 + Density (g/cm3) = 0.99747 + Volume (L) = 1.00315 + Activity of water = 1.000 + Ionic strength = 1.029e-002 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.242e-005 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.882e-017 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 40 + Total H = 1.110124e+002 + Total O = 5.550677e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 1.158e-005 1.057e-005 -4.936 -4.976 -0.040 0.00 + OH- 1.065e-009 9.574e-010 -8.973 -9.019 -0.046 -4.03 + H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.07 +Cl 1.020e-002 + Cl- 1.020e-002 9.175e-003 -1.991 -2.037 -0.046 18.14 + Fe_diCl+ 8.053e-007 7.253e-007 -6.094 -6.139 -0.045 (0) + Fe_triCl+2 2.291e-010 1.508e-010 -9.640 -9.822 -0.182 (0) + Fe_triCl2+ 6.860e-012 6.180e-012 -11.164 -11.209 -0.045 (0) + Fe_triCl3 5.656e-015 5.669e-015 -14.247 -14.246 0.001 (0) +Fe_di 8.781e-005 + Fe_di+2 8.700e-005 5.727e-005 -4.060 -4.242 -0.182 (0) + Fe_diCl+ 8.053e-007 7.253e-007 -6.094 -6.139 -0.045 (0) + Fe_diOH+ 1.902e-009 1.713e-009 -8.721 -8.766 -0.045 (0) +Fe_tri 1.219e-005 + Fe_tri(OH)2+ 1.156e-005 1.041e-005 -4.937 -4.982 -0.045 (0) + Fe_triOH+2 5.049e-007 3.324e-007 -6.297 -6.478 -0.182 (0) + Fe_tri(OH)3 1.266e-007 1.269e-007 -6.898 -6.897 0.001 (0) + Fe_tri+3 1.394e-009 5.442e-010 -8.856 -9.264 -0.409 (0) + Fe_triCl+2 2.291e-010 1.508e-010 -9.640 -9.822 -0.182 (0) + Fe_tri2(OH)2+4 1.583e-011 2.974e-012 -10.800 -11.527 -0.726 (0) + Fe_tri(OH)4- 1.215e-011 1.095e-011 -10.915 -10.961 -0.045 (0) + Fe_triCl2+ 6.860e-012 6.180e-012 -11.164 -11.209 -0.045 (0) + Fe_tri3(OH)4+5 8.822e-014 6.469e-015 -13.054 -14.189 -1.135 (0) + Fe_triCl3 5.656e-015 5.669e-015 -14.247 -14.246 0.001 (0) +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 28.61 +Na 1.000e-002 + Na+ 1.000e-002 9.022e-003 -2.000 -2.045 -0.045 -1.31 + NaOH 8.618e-022 8.638e-022 -21.065 -21.064 0.001 (0) +O(0) 5.465e-004 + O2 2.732e-004 2.739e-004 -3.563 -3.562 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Goethite 6.66 5.66 -1.00 Fe_triOOH + H2(g) -41.31 -44.41 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + Halite -5.65 -4.08 1.57 NaCl + O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000. + + +Reaction step 8. + +Using solution 1. +Using pure phase assemblage 1. +Using kinetics 1. + +Kinetics 1. + + Time step: 172800 seconds (Incremented time: 345600 seconds) + + Rate name Delta Moles Total Moles Reactant Coefficient + + Fe_di_ox -3.110e-006 1.000e+000 Fe_di -1 + Fe_tri 1 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -7.777e-007 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.020e-002 1.020e-002 + Fe_di 8.470e-005 8.470e-005 + Fe_tri 1.530e-005 1.530e-005 + Na 1.000e-002 1.000e-002 + +----------------------------Description of solution---------------------------- + + pH = 4.881 Charge balance + pe = 15.748 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 1204 + Density (g/cm3) = 0.99747 + Volume (L) = 1.00315 + Activity of water = 1.000 + Ionic strength = 1.028e-002 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.553e-005 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -2.377e-017 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 40 + Total H = 1.110124e+002 + Total O = 5.550677e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 1.441e-005 1.315e-005 -4.841 -4.881 -0.040 0.00 + OH- 8.561e-010 7.695e-010 -9.067 -9.114 -0.046 -4.03 + H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 18.07 +Cl 1.020e-002 + Cl- 1.020e-002 9.175e-003 -1.991 -2.037 -0.046 18.14 + Fe_diCl+ 7.768e-007 6.997e-007 -6.110 -6.155 -0.045 (0) + Fe_triCl+2 4.415e-010 2.907e-010 -9.355 -9.537 -0.182 (0) + Fe_triCl2+ 1.322e-011 1.191e-011 -10.879 -10.924 -0.045 (0) + Fe_triCl3 1.090e-014 1.093e-014 -13.962 -13.961 0.001 (0) +Fe_di 8.470e-005 + Fe_di+2 8.392e-005 5.525e-005 -4.076 -4.258 -0.182 (0) + Fe_diCl+ 7.768e-007 6.997e-007 -6.110 -6.155 -0.045 (0) + Fe_diOH+ 1.475e-009 1.328e-009 -8.831 -8.877 -0.045 (0) +Fe_tri 1.530e-005 + Fe_tri(OH)2+ 1.439e-005 1.296e-005 -4.842 -4.887 -0.045 (0) + Fe_triOH+2 7.821e-007 5.149e-007 -6.107 -6.288 -0.182 (0) + Fe_tri(OH)3 1.266e-007 1.269e-007 -6.897 -6.896 0.001 (0) + Fe_tri+3 2.687e-009 1.049e-009 -8.571 -8.979 -0.408 (0) + Fe_triCl+2 4.415e-010 2.907e-010 -9.355 -9.537 -0.182 (0) + Fe_tri2(OH)2+4 3.799e-011 7.136e-012 -10.420 -11.147 -0.726 (0) + Fe_triCl2+ 1.322e-011 1.191e-011 -10.879 -10.924 -0.045 (0) + Fe_tri(OH)4- 9.771e-012 8.802e-012 -11.010 -11.055 -0.045 (0) + Fe_tri3(OH)4+5 2.635e-013 1.933e-014 -12.579 -13.714 -1.135 (0) + Fe_triCl3 1.090e-014 1.093e-014 -13.962 -13.961 0.001 (0) +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 28.61 +Na 1.000e-002 + Na+ 1.000e-002 9.022e-003 -2.000 -2.045 -0.045 -1.31 + NaOH 6.926e-022 6.942e-022 -21.160 -21.158 0.001 (0) +O(0) 5.465e-004 + O2 2.732e-004 2.739e-004 -3.563 -3.562 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Goethite 6.66 5.66 -1.00 Fe_triOOH + H2(g) -41.31 -44.41 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + Halite -5.65 -4.08 1.57 NaCl + O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000. + + +Reaction step 9. + +Using solution 1. +Using pure phase assemblage 1. +Using kinetics 1. + +Kinetics 1. + + Time step: 172800 seconds (Incremented time: 518400 seconds) + + Rate name Delta Moles Total Moles Reactant Coefficient + + Fe_di_ox -2.172e-006 1.000e+000 Fe_di -1 + Fe_tri 1 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -5.431e-007 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.020e-002 1.020e-002 + Fe_di 8.253e-005 8.253e-005 + Fe_tri 1.747e-005 1.747e-005 + Na 1.000e-002 1.000e-002 + +----------------------------Description of solution---------------------------- + + pH = 4.826 Charge balance + pe = 15.803 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 1204 + Density (g/cm3) = 0.99747 + Volume (L) = 1.00315 + Activity of water = 1.000 + Ionic strength = 1.028e-002 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.771e-005 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -3.593e-017 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 40 + Total H = 1.110124e+002 + Total O = 5.550677e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 1.635e-005 1.492e-005 -4.786 -4.826 -0.040 0.00 + OH- 7.543e-010 6.780e-010 -9.122 -9.169 -0.046 -4.03 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.07 +Cl 1.020e-002 + Cl- 1.020e-002 9.175e-003 -1.991 -2.037 -0.046 18.14 + Fe_diCl+ 7.569e-007 6.818e-007 -6.121 -6.166 -0.045 (0) + Fe_triCl+2 6.454e-010 4.249e-010 -9.190 -9.372 -0.182 (0) + Fe_triCl2+ 1.933e-011 1.742e-011 -10.714 -10.759 -0.045 (0) + Fe_triCl3 1.594e-014 1.598e-014 -13.798 -13.796 0.001 (0) +Fe_di 8.253e-005 + Fe_di+2 8.177e-005 5.383e-005 -4.087 -4.269 -0.182 (0) + Fe_diCl+ 7.569e-007 6.818e-007 -6.121 -6.166 -0.045 (0) + Fe_diOH+ 1.266e-009 1.140e-009 -8.898 -8.943 -0.045 (0) +Fe_tri 1.747e-005 + Fe_tri(OH)2+ 1.633e-005 1.471e-005 -4.787 -4.832 -0.045 (0) + Fe_triOH+2 1.008e-006 6.633e-007 -5.997 -6.178 -0.182 (0) + Fe_tri(OH)3 1.267e-007 1.270e-007 -6.897 -6.896 0.001 (0) + Fe_tri+3 3.928e-009 1.534e-009 -8.406 -8.814 -0.408 (0) + Fe_triCl+2 6.454e-010 4.249e-010 -9.190 -9.372 -0.182 (0) + Fe_tri2(OH)2+4 6.303e-011 1.184e-011 -10.200 -10.927 -0.726 (0) + Fe_triCl2+ 1.933e-011 1.742e-011 -10.714 -10.759 -0.045 (0) + Fe_tri(OH)4- 8.612e-012 7.758e-012 -11.065 -11.110 -0.045 (0) + Fe_tri3(OH)4+5 4.963e-013 3.641e-014 -12.304 -13.439 -1.135 (0) + Fe_triCl3 1.594e-014 1.598e-014 -13.798 -13.796 0.001 (0) +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 28.61 +Na 1.000e-002 + Na+ 1.000e-002 9.022e-003 -2.000 -2.045 -0.045 -1.31 + NaOH 6.103e-022 6.117e-022 -21.214 -21.213 0.001 (0) +O(0) 5.465e-004 + O2 2.732e-004 2.739e-004 -3.563 -3.562 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Goethite 6.66 5.66 -1.00 Fe_triOOH + H2(g) -41.31 -44.41 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + Halite -5.65 -4.08 1.57 NaCl + O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000. + + +Reaction step 10. + +Using solution 1. +Using pure phase assemblage 1. +Using kinetics 1. + +Kinetics 1. + + Time step: 172800 seconds (Incremented time: 691200 seconds) + + Rate name Delta Moles Total Moles Reactant Coefficient + + Fe_di_ox -1.723e-006 1.000e+000 Fe_di -1 + Fe_tri 1 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -4.308e-007 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.020e-002 1.020e-002 + Fe_di 8.080e-005 8.080e-005 + Fe_tri 1.920e-005 1.920e-005 + Na 1.000e-002 1.000e-002 + +----------------------------Description of solution---------------------------- + + pH = 4.787 Charge balance + pe = 15.842 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 1205 + Density (g/cm3) = 0.99747 + Volume (L) = 1.00315 + Activity of water = 1.000 + Ionic strength = 1.028e-002 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 1.943e-005 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.265e-017 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 40 + Total H = 1.110124e+002 + Total O = 5.550677e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 1.788e-005 1.631e-005 -4.748 -4.787 -0.040 0.00 + OH- 6.901e-010 6.203e-010 -9.161 -9.207 -0.046 -4.03 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.07 +Cl 1.020e-002 + Cl- 1.020e-002 9.175e-003 -1.991 -2.037 -0.046 18.14 + Fe_diCl+ 7.411e-007 6.676e-007 -6.130 -6.175 -0.045 (0) + Fe_triCl+2 8.433e-010 5.552e-010 -9.074 -9.256 -0.182 (0) + Fe_triCl2+ 2.526e-011 2.275e-011 -10.598 -10.643 -0.045 (0) + Fe_triCl3 2.083e-014 2.088e-014 -13.681 -13.680 0.001 (0) +Fe_di 8.080e-005 + Fe_di+2 8.006e-005 5.271e-005 -4.097 -4.278 -0.182 (0) + Fe_diCl+ 7.411e-007 6.676e-007 -6.130 -6.175 -0.045 (0) + Fe_diOH+ 1.134e-009 1.021e-009 -8.945 -8.991 -0.045 (0) +Fe_tri 1.920e-005 + Fe_tri(OH)2+ 1.786e-005 1.609e-005 -4.748 -4.794 -0.045 (0) + Fe_triOH+2 1.204e-006 7.928e-007 -5.919 -6.101 -0.182 (0) + Fe_tri(OH)3 1.267e-007 1.270e-007 -6.897 -6.896 0.001 (0) + Fe_tri+3 5.132e-009 2.004e-009 -8.290 -8.698 -0.408 (0) + Fe_triCl+2 8.433e-010 5.552e-010 -9.074 -9.256 -0.182 (0) + Fe_tri2(OH)2+4 9.004e-011 1.692e-011 -10.046 -10.772 -0.726 (0) + Fe_triCl2+ 2.526e-011 2.275e-011 -10.598 -10.643 -0.045 (0) + Fe_tri(OH)4- 7.880e-012 7.098e-012 -11.103 -11.149 -0.045 (0) + Fe_tri3(OH)4+5 7.750e-013 5.687e-014 -12.111 -13.245 -1.134 (0) + Fe_triCl3 2.083e-014 2.088e-014 -13.681 -13.680 0.001 (0) +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 28.61 +Na 1.000e-002 + Na+ 1.000e-002 9.022e-003 -2.000 -2.045 -0.045 -1.31 + NaOH 5.583e-022 5.596e-022 -21.253 -21.252 0.001 (0) +O(0) 5.465e-004 + O2 2.732e-004 2.739e-004 -3.563 -3.562 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Goethite 6.66 5.66 -1.00 Fe_triOOH + H2(g) -41.31 -44.41 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + Halite -5.65 -4.08 1.57 NaCl + O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000. + + +Reaction step 11. + +Using solution 1. +Using pure phase assemblage 1. +Using kinetics 1. + +Kinetics 1. + + Time step: 172800 seconds (Incremented time: 864000 seconds) + + Rate name Delta Moles Total Moles Reactant Coefficient + + Fe_di_ox -1.451e-006 1.000e+000 Fe_di -1 + Fe_tri 1 + +-------------------------------Phase assemblage-------------------------------- + + Moles in assemblage +Phase SI log IAP log K(T, P) Initial Final Delta + +O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -3.627e-007 + +-----------------------------Solution composition------------------------------ + + Elements Molality Moles + + Cl 1.020e-002 1.020e-002 + Fe_di 7.935e-005 7.935e-005 + Fe_tri 2.065e-005 2.065e-005 + Na 1.000e-002 1.000e-002 + +----------------------------Description of solution---------------------------- + + pH = 4.758 Charge balance + pe = 15.872 Adjusted to redox equilibrium + Specific Conductance (uS/cm, 25 oC) = 1205 + Density (g/cm3) = 0.99747 + Volume (L) = 1.00315 + Activity of water = 1.000 + Ionic strength = 1.028e-002 + Mass of water (kg) = 1.000e+000 + Total alkalinity (eq/kg) = 2.088e-005 + Total carbon (mol/kg) = 0.000e+000 + Total CO2 (mol/kg) = 0.000e+000 + Temperature (deg C) = 25.00 + Electrical balance (eq) = -4.574e-017 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 40 + Total H = 1.110124e+002 + Total O = 5.550677e+001 + +----------------------------Distribution of species---------------------------- + + Log Log Log mole V + Species Molality Activity Molality Activity Gamma cm3/mol + + H+ 1.915e-005 1.747e-005 -4.718 -4.758 -0.040 0.00 + OH- 6.443e-010 5.791e-010 -9.191 -9.237 -0.046 -4.03 + H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 18.07 +Cl 1.020e-002 + Cl- 1.020e-002 9.175e-003 -1.991 -2.037 -0.046 18.14 + Fe_diCl+ 7.278e-007 6.556e-007 -6.138 -6.183 -0.045 (0) + Fe_triCl+2 1.036e-009 6.823e-010 -8.985 -9.166 -0.182 (0) + Fe_triCl2+ 3.104e-011 2.796e-011 -10.508 -10.553 -0.045 (0) + Fe_triCl3 2.559e-014 2.565e-014 -13.592 -13.591 0.001 (0) +Fe_di 7.935e-005 + Fe_di+2 7.862e-005 5.177e-005 -4.104 -4.286 -0.182 (0) + Fe_diCl+ 7.278e-007 6.556e-007 -6.138 -6.183 -0.045 (0) + Fe_diOH+ 1.040e-009 9.366e-010 -8.983 -9.028 -0.045 (0) +Fe_tri 2.065e-005 + Fe_tri(OH)2+ 1.913e-005 1.723e-005 -4.718 -4.764 -0.045 (0) + Fe_triOH+2 1.382e-006 9.096e-007 -5.860 -6.041 -0.182 (0) + Fe_tri(OH)3 1.267e-007 1.270e-007 -6.897 -6.896 0.001 (0) + Fe_tri+3 6.306e-009 2.462e-009 -8.200 -8.609 -0.408 (0) + Fe_triCl+2 1.036e-009 6.823e-010 -8.985 -9.166 -0.182 (0) + Fe_tri2(OH)2+4 1.185e-010 2.227e-011 -9.926 -10.652 -0.726 (0) + Fe_triCl2+ 3.104e-011 2.796e-011 -10.508 -10.553 -0.045 (0) + Fe_tri(OH)4- 7.358e-012 6.628e-012 -11.133 -11.179 -0.045 (0) + Fe_tri3(OH)4+5 1.093e-012 8.019e-014 -11.961 -13.096 -1.134 (0) + Fe_triCl3 2.559e-014 2.565e-014 -13.592 -13.591 0.001 (0) +H(0) 0.000e+000 + H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 28.61 +Na 1.000e-002 + Na+ 1.000e-002 9.022e-003 -2.000 -2.045 -0.045 -1.31 + NaOH 5.213e-022 5.225e-022 -21.283 -21.282 0.001 (0) +O(0) 5.465e-004 + O2 2.732e-004 2.739e-004 -3.563 -3.562 0.001 30.40 + +------------------------------Saturation indices------------------------------- + + Phase SI log IAP log K(298 K, 1 atm) + + Goethite 6.66 5.66 -1.00 Fe_triOOH + H2(g) -41.31 -44.41 -3.10 H2 + H2O(g) -1.50 -0.00 1.50 H2O + Halite -5.65 -4.08 1.57 NaCl + O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000. + + +------------------ +End of simulation. +------------------ + +------------------------------------ +Reading input data for simulation 3. +------------------------------------ + +------------------------------ +End of Run after 0.74 Seconds. +------------------------------ + diff --git a/phreeqc3-examples/examples_pc/ex9.sel b/phreeqc3-examples/examples_pc/ex9.sel new file mode 100644 index 00000000..1faabefa --- /dev/null +++ b/phreeqc3-examples/examples_pc/ex9.sel @@ -0,0 +1,13 @@ + Days Fe(2) Fe(3) pH si_goethite + 0.0000e+000 1.0000e+002 0.0000e+000 7.0000e+000 -9.9990e+001 + 1.1574e-003 9.8934e+001 1.0659e+000 6.0444e+000 6.6428e+000 + 5.7870e-003 9.8192e+001 1.8075e+000 5.8065e+000 6.6545e+000 + 4.1667e-002 9.6567e+001 3.4332e+000 5.5216e+000 6.6603e+000 + 1.6667e-001 9.4600e+001 5.4003e+000 5.3238e+000 6.6621e+000 + 4.1667e-001 9.2711e+001 7.2889e+000 5.1945e+000 6.6628e+000 + 1.0000e+000 9.0288e+001 9.7124e+000 5.0720e+000 6.6633e+000 + 2.0000e+000 8.7808e+001 1.2192e+001 4.9760e+000 6.6635e+000 + 4.0000e+000 8.4698e+001 1.5302e+001 4.8811e+000 6.6638e+000 + 6.0000e+000 8.2526e+001 1.7474e+001 4.8262e+000 6.6639e+000 + 8.0000e+000 8.0803e+001 1.9197e+001 4.7875e+000 6.6640e+000 + 1.0000e+001 7.9352e+001 2.0648e+001 4.7577e+000 6.6640e+000 diff --git a/phreeqc3-examples/radial b/phreeqc3-examples/radial new file mode 100644 index 00000000..decf7574 --- /dev/null +++ b/phreeqc3-examples/radial @@ -0,0 +1,247 @@ + + +PRINT ; -reset false; -echo_input true; -user_print true +# filter cells at tracer-in side... +SOLUTION 4; -water 1.3963e-03 + pH 7.6; pe 14 O2(g) -1.0; temp 23 + Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 + Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 + + +# cells in Opalinus Clay... +SOLUTION 5; -water 7.7322e-05 + pH 7.6; pe 14 O2(g) -1.0; temp 23 + Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 + Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 +SURFACE 5; -equil 5; + Su_ 3.8224e-04 5.2840e+05 6.6087e-04 + Su_ii 7.4371e-06 + Su_fes 6.9841e-07 + -Donnan 1.6711e-09 +EXCHANGE 5; -equil 5; + X 4.6718e-04 + +SOLUTION 6; -water 9.5113e-05 + pH 7.6; pe 14 O2(g) -1.0; temp 23 + Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 + Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 +SURFACE 6; -equil 6; + Su_ 4.7019e-04 5.2840e+05 8.1293e-04 + Su_ii 9.1484e-06 + Su_fes 8.5911e-07 + -Donnan 1.6711e-09 +EXCHANGE 6; -equil 6; + X 5.7468e-04 + +SOLUTION 7; -water 1.1291e-04 + pH 7.6; pe 14 O2(g) -1.0; temp 23 + Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 + Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 +SURFACE 7; -equil 7; + Su_ 5.5814e-04 5.2840e+05 9.6500e-04 + Su_ii 1.0860e-05 + Su_fes 1.0198e-06 + -Donnan 1.6711e-09 +EXCHANGE 7; -equil 7; + X 6.8218e-04 + +SOLUTION 8; -water 1.3070e-04 + pH 7.6; pe 14 O2(g) -1.0; temp 23 + Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 + Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 +SURFACE 8; -equil 8; + Su_ 6.4610e-04 5.2840e+05 1.1171e-03 + Su_ii 1.2571e-05 + Su_fes 1.1805e-06 + -Donnan 1.6711e-09 +EXCHANGE 8; -equil 8; + X 7.8967e-04 + +SOLUTION 9; -water 1.4849e-04 + pH 7.6; pe 14 O2(g) -1.0; temp 23 + Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 + Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 +SURFACE 9; -equil 9; + Su_ 7.3405e-04 5.2840e+05 1.2691e-03 + Su_ii 1.4282e-05 + Su_fes 1.3412e-06 + -Donnan 1.6711e-09 +EXCHANGE 9; -equil 9; + X 8.9717e-04 + +SOLUTION 10; -water 1.6628e-04 + pH 7.6; pe 14 O2(g) -1.0; temp 23 + Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 + Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 +SURFACE 10; -equil 10; + Su_ 8.2200e-04 5.2840e+05 1.4212e-03 + Su_ii 1.5994e-05 + Su_fes 1.5019e-06 + -Donnan 1.6711e-09 +EXCHANGE 10; -equil 10; + X 1.0047e-03 + +SOLUTION 11; -water 1.8407e-04 + pH 7.6; pe 14 O2(g) -1.0; temp 23 + Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 + Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 +SURFACE 11; -equil 11; + Su_ 9.0996e-04 5.2840e+05 1.5733e-03 + Su_ii 1.7705e-05 + Su_fes 1.6626e-06 + -Donnan 1.6711e-09 +EXCHANGE 11; -equil 11; + X 1.1122e-03 + +SOLUTION 12; -water 2.0186e-04 + pH 7.6; pe 14 O2(g) -1.0; temp 23 + Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 + Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 +SURFACE 12; -equil 12; + Su_ 9.9791e-04 5.2840e+05 1.7253e-03 + Su_ii 1.9416e-05 + Su_fes 1.8233e-06 + -Donnan 1.6711e-09 +EXCHANGE 12; -equil 12; + X 1.2197e-03 + +SOLUTION 13; -water 2.1966e-04 + pH 7.6; pe 14 O2(g) -1.0; temp 23 + Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 + Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 +SURFACE 13; -equil 13; + Su_ 1.0859e-03 5.2840e+05 1.8774e-03 + Su_ii 2.1127e-05 + Su_fes 1.9840e-06 + -Donnan 1.6711e-09 +EXCHANGE 13; -equil 13; + X 1.3272e-03 + +SOLUTION 14; -water 2.3745e-04 + pH 7.6; pe 14 O2(g) -1.0; temp 23 + Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 + Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 +SURFACE 14; -equil 14; + Su_ 1.1738e-03 5.2840e+05 2.0295e-03 + Su_ii 2.2839e-05 + Su_fes 2.1448e-06 + -Donnan 1.6711e-09 +EXCHANGE 14; -equil 14; + X 1.4347e-03 + +SOLUTION 15; -water 2.5524e-04 + pH 7.6; pe 14 O2(g) -1.0; temp 23 + Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 + Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 +SURFACE 15; -equil 15; + Su_ 1.2618e-03 5.2840e+05 2.1815e-03 + Su_ii 2.4550e-05 + Su_fes 2.3055e-06 + -Donnan 1.6711e-09 +EXCHANGE 15; -equil 15; + X 1.5422e-03 + + +# tracer-out filter cells... +SOLUTION 16; -water 5.0266e-03 + pH 7.6; pe 14 O2(g) -1.0; temp 23 + Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 + Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 + +# outside solution... +SOLUTION 17; -water 2.0000e-01 + pH 7.6; pe 14 O2(g) -1.0; temp 23 + Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 + Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 +END + +PHASES + A_Hto + Hto = Hto; log_k -15 + A_Na_tr + Na_trCl = Na_tr+ + Cl-; log_k -14 + A_Cl_tr + NaCl_tr = Na+ + Cl_tr-; log_k -14 + A_Cs + CsCl = Cs+ + Cl-; log_k -13 +EQUILIBRIUM_PHASES 17; +A_Hto 0 0 +END + +# mixing factors... +MIX 3; 4 6.6932e-04 +MIX 4; 5 1.9640e-04 +MIX 5; 6 1.5725e-04 +MIX 6; 7 1.8971e-04 +MIX 7; 8 2.2216e-04 +MIX 8; 9 2.5461e-04 +MIX 9; 10 2.8706e-04 +MIX 10; 11 3.1951e-04 +MIX 11; 12 3.5196e-04 +MIX 12; 13 3.8441e-04 +MIX 13; 14 4.1686e-04 +MIX 14; 15 4.4931e-04 +MIX 15; 16 7.7653e-04 +MIX 16; 17 4.2533e-03 +END +TRANSPORT + -warnings true + -shifts 1120 + -flow diff; -cells 1; -bcon 1 2; -stag 15 + -time 1.5429e+03 + -multi_D true 2.5000e-09 1.5900e-01 0.0 9.9000e-01 + -interlayer_D false 0.001 0.0 1300 + -punch_fr 14; -punch_c 17 +USER_GRAPH 1 Example 21 + + -chart_title " Hto Diffusion to Outer Cell" + -plot_tsv_file ex21_Hto_rad.tsv + -axis_scale x_axis 0 20 + -axis_titles "TIME, IN DAYS" "FLUX, IN MOL/M2/S" "ACCUMULATED MASS, IN MOL" + -plot_concentration_vs time + 10 days = total_time / (3600 * 24) + 20 a = equi("A_Hto") + 30 IF get(1) = 0 AND total_time > 0 THEN put(total_time, 1) + 40 dt = get(1) + 50 plot_xy days - dt / (2 * 3600 * 24), (a - get(2)) / dt / 8.2988e-03, color = Green, symbol = None + 60 put(a, 2) + 70 plot_xy days, equi("A_Hto"), y_axis = 2, color = Red, symbol = None +END +TRANSPORT + -shifts 0 + -punch_fr 2; -punch_c 3-17 +USER_GRAPH 1; -detach +USER_GRAPH 5 Example 21 + + -chart_title "Hto Concentration Profile: Filter1 | Clay | Filter2" + -axis_scale x_axis 0 2.2220e+01 + -axis_scale y_axis 0 1.2e-9 + -axis_scale sy_axis 0 1.2e-9 + -axis_titles "DISTANCE, IN MILLIMETERS" "FREE PORE-WATER MOLALITY" "TOTAL MOLALITY" + -headings Hto_free Hto_tot + -plot_concentration_vs x + -initial_solutions true + 10 IF cell_no = 3 THEN xval = 0 ELSE xval = get(14) + 20 IF (1 = 0 OR cell_no > 4) THEN GOTO 60 + 30 IF (cell_no = 4) THEN xval = xval + 0.5 * 1.8000e-03 + 40 IF (cell_no > 4 AND cell_no < 5) THEN xval = xval + 1.8000e-03 + 50 GOTO 200 + 60 IF (cell_no = 5) THEN xval = xval + 0.5 * 1.8000e-03 + 0.5 * 1.7109e-03 + 70 IF (cell_no > 5 AND cell_no < 16) THEN xval = xval + 1.7109e-03 ELSE GOTO 90 + 80 GOTO 200 + 90 IF (cell_no = 16) THEN xval = xval + 0.5 * 1.7109e-03 + 0.5 * 1.6000e-03 + 100 IF (cell_no > 16 AND cell_no <= 16) THEN xval = xval + 1.6000e-03 + 110 IF (cell_no = 17) THEN xval = xval + 0.5 * 1.6000e-03 + 200 y1 = TOT("Hto") + 210 plot_xy xval * 1e3, y1, color = Blue, symbol = Plus + 220 IF cell_no = 3 THEN put(y1, 15) + 230 IF (cell_no < 5 OR cell_no > 15) THEN GOTO 400 + 240 y2 = SYS("Hto") / (tot("water") + edl("water")) + 250 REM y2 = y2 / 1.4281e+01# conc / kg solid + 260 plot_xy xval * 1e3, y2, symbol = Circle, y_axis = 2 + 270 IF (cell_no > 6) THEN GOTO 400 + 280 IF 1 THEN plot_xy 1.8000e+00, get(15), color = Black, symbol = None + 290 IF 1 THEN plot_xy 2.0620e+01, get(15), color = Black, symbol = None + 300 put(0, 15) + 400 put(xval, 14) +END diff --git a/phreeqc3-examples/zero.sed b/phreeqc3-examples/zero.sed new file mode 100755 index 00000000..ae29430b --- /dev/null +++ b/phreeqc3-examples/zero.sed @@ -0,0 +1,7 @@ +#!/bin/sh +#sed "s/ \-0\.00 / 0\.00 /g" < $1 | sed "s/ \-0\.000 / 0\.000 /g" | sed "s/ \-0\.0000 / 0\.0000 /g" | \ +# sed "s/ \-0\.00 / 0\.00 /g" | sed "s/ \-0\.000 / 0\.000 /g" | sed "s/ \-0\.0000 / 0\.0000 /g" | \ +# sed "s/ \-0\.00$/ 0\.00/" | sed "s/ \-0\.000$/ 0\.000/" | sed "s/ \-0\.0000$/ 0\.0000/" | \ +# sed "s/e\-00/e\+00/g" > t +sed -e "s/e\([-+]\)0\([0-9][0-9]\)/e\1\2/g" -e "s/e\-00/e\+00/g" -e "s/-\(0\.0*[ \t\n$]\)/ \1/g" -e "s/-\(0\.0*$\)/ \1/g" $1 > tyyy$1 +mv tyyy$1 $1